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The Hong Laboratory
Lab SitesThe Hong LaboratoryChemical Phenomics InitiativeHit MoleculesICN(***4541)

ICN(***4541)

 

 

 

Lowest Observable Phenotype: 5uM

LD100: 50uM

Chemical Properties

Property Name

Property Value
Molecular Weight 392.367 g/mol
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 6
Complexity 646
Topological Polar Surface Area 111 A^2
Monoisotopic Mass 392.101 g/mol
Exact Mass 392.101 g/mol
XLogP3-AA 3.8
Compound Is Canonicalized true
Formal Charge 0
Heavy Atom Count 29
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 1
Isotope Atom Count 0
Covalently-Bonded Unit Count 1

Zebrafish Phenotype Descriptors

Anatomical  feature

Descriptors

axis

decreased length,

brain

decreased length, poorly differentiated

eye

decreased size

forebrain

distended abnormal

head

hydrocephalic

notochord

increased width, decreased length, disrupted

otolith

Increased amount

post-vent region

disrupted, decreased length, decreased size, curved ventral, kinked

somite

decreased amount

trunk

decreased amount

whole organism

decreased length ,dorsalized, abnormal

 

Zebrafish Phenotype Anatomical Clustering Prediction

 Gene Set Enrichment Analysis

Top DAVID Results

Benjamini

Convergent extension involved in gastrulation

1.2E-8

cell migration involved in gastrulation

1.1E-8

convergent extension involved in axis elongation

2.0E-6

Wnt signaling pathway

4.6E-6

Cheminformatics

Molinspiration bioactivity score v2018.03

GPCR ligand                -0.06
Ion channel modulator      -0.19
Kinase inhibitor           -0.10
Nuclear receptor ligand    -0.03
Protease inhibitor         -0.19
Enzyme inhibitor           -0.01


SymBioSys LASSO

Nuclear Hormone Receptors PPARg, peroxisome proliferator activated receptor 1fm9 0.08
Other Enzymes AChE, acetylcholinesterase 1eve 0.04
Other Enzymes HIVRT, HIV reverse transcriptase 1rt1 0.02
Serine Proteases FXa, factor Xa 1f0r 0.02
Kinases SRC, tyrosine kinase SRC 2src 0.01
Other Enzymes HMGR, hydroxymethylglutaryl-CoA reductase 1hw8 0.01
Other Enzymes HIVPR, HIV protease 1hpx 0.01
Nuclear Hormone Receptors MR, mineralocorticoid receptor 2aa2 0.01
Nuclear Hormone Receptors PR, progesterone receptor 1sr7 0.01
Nuclear Hormone Receptors ER, estrogen receptor; antagonist 3ert 0.01
Other Enzymes AmpC, AmpC beta-lactamase 1xgj 0.00
Other Enzymes PNP, purine nucleoside phosphorylase 1b8o 0.00
Kinases VEGFr2, vascular endothelial growth factor receptor 1vr2 0.00
Metalloenzymes ACE, angiotensin-converting enzyme 1o86 0.00
Nuclear Hormone Receptors ER, estrogen receptor; agonist 1l2i 0.00
Other Enzymes ALR2, aldose reductase 1ah3 0.00
Folate Enzymes DHFR, dihydrofolate reductase 3dfr 0.00
Other Enzymes GPB, glycogen phosphorylase 1a8i 0.00
Other Enzymes SAHH, S-adenosyl-homocysteine hydrolase 1a7a 0.00
Other Enzymes NA, neuraminidase 1a4g 0.00
Kinases FGFr1, fibroblast growth factor receptor kinase 1agw 0.00
Metalloenzymes COMT, catechol O-methyltransferase 1h1d 0.00
Nuclear Hormone Receptors RXRa, retinoic X receptor R 1mvc 0.00
Serine Proteases Thrombin 1ba8 0.00
Serine Proteases Trypsin 1bju 0.00
Kinases CDK2, cyclindependent kinase 2 1ckp 0.00
Metalloenzymes ADA, adenosine deaminase 1stw 0.00
Metalloenzymes PDE5, phosphodiesterase 5 1xp0 0.00
Nuclear Hormone Receptors AR, androgen receptor 1xq2 0.00
Nuclear Hormone Receptors GR, glucocorticoid receptor 1m2z 0.00
Kinases PDGFrb, platelet derived growth factor receptor kinase N/A 0.00
Other Enzymes COX-2, cyclooxygenase-2 1cx2 0.00
Folate Enzymes GART, glycinamide ribonucleotide transformylase 1c2t 0.00
Kinases HSP90, human heat shock protein 90 1uy6 0.00
Other Enzymes InhA, enoyl ACP reductase 1p44 0.00
Kinases P38 MAP, P38 mitogen activated protein 1kv2 0.00
Other Enzymes PARP, poly(ADP-ribose) polymerase 1efy 0.00
Kinases EGFr, epidermal growth factor receptor 1m17 0.00
Other Enzymes COX-1, cyclooxygenase-1 1p4g 0.00
Kinases TK, thymidine kinase 1kim 0.00
 
 

Targets

Pathway activity

Wnt Pathway Inhibition

 

In vitro Target (Link to Open Targets Platform)

CSNK2A: 687nM

CAMK2B: 7089nM

 

Open Targets Genetics

CSNK2A1

CAMK2B