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Compound Detail

CHEMBL1910190

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N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910190
Phase Preclinical
Structure Type MOL
InChI Key HNMCJPTZHDRQFH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
4.47
ALogP
3
HBA
2
HBD
72.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13N3O
MW 311.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 5.48 5.48 3300.0 1
PC-3
CHEMBL390
 IC50 5.3 5.3 5000.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.28 5.28 5300.0 1
Huh-7
CHEMBL614039
 IC50 5.16 5.16 7000.0 1
HCT-116
CHEMBL394
 IC50 5.05 5.05 9000.0 1
Caco-2
CHEMBL614058
 IC50 5.0 5.0 10000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3300.0 nM 5.48 Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli usi... 21944287
PC-3 IC50 = 5000.0 nM 5.3 Cytotoxicity against human PC3 cells after 48 hrs by Hoechst-33342 staining-base... 21944287
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 5300.0 nM 5.28 Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP af... 21944287
Huh-7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human HuH7 cells after 48 hrs by Hoechst-33342 staining-bas... 21944287
HCT-116 IC50 = 9000.0 nM 5.05 Cytotoxicity against human HCT116 cells after 48 hrs by Hoechst-33342 staining-b... 21944287
Caco-2 IC50 = 10000.0 nM 5.0 Cytotoxicity against human Caco2 cells after 48 hrs by Hoechst-33342 staining-ba... 21944287
MDA-MB-231 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by Hoechst-33342 staini... 21944287
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Cytotoxicity against human NCI60 cells after 48 hrs by Hoechst-33342 staining-ba... 21944287

Literature References

PubMed DOI Target Context # Activities
21944287 10.1016/j.ejmech.2011.08.048 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
21944287 10.1016/j.ejmech.2011.08.048 Cyclin-dependent kinase 5/CDK5 activator 1 1
21944287 10.1016/j.ejmech.2011.08.048 Glycogen synthase kinase 3 beta 1
21944287 10.1016/j.ejmech.2011.08.048 Huh-7 1
21944287 10.1016/j.ejmech.2011.08.048 Caco-2 1
21944287 10.1016/j.ejmech.2011.08.048 MDA-MB-231 1
21944287 10.1016/j.ejmech.2011.08.048 HCT-116 1
21944287 10.1016/j.ejmech.2011.08.048 PC-3 1
21944287 10.1016/j.ejmech.2011.08.048 NON-PROTEIN TARGET 1
21944287 10.1016/j.ejmech.2011.08.048 ADMET 1

Data from ChEMBL 36 via Core Engine