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Compound Detail

CHEMBL2041749

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Cc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041749
Phase Preclinical
Structure Type MOL
InChI Key CGCQYSKWKUAJTP-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.77
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11N3O2
MW 289.29
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.35

Activity Summary

IC50 11 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 5.82 5.82 1500.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.77 5.77 1700.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.12 5.12 7500.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 5.08 5.08 8300.0 1
A549
CHEMBL392
 IC50 4.85 4.85 14000.0 1
B16-F10
CHEMBL612656
 IC50 4.82 4.82 15000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.505 22000.0 2
MCF7
CHEMBL387
 IC50 4.38 4.38 42000.0 1
LoVo
CHEMBL614721
 IC50 4.28 4.28 52000.0 1
PC-3
CHEMBL390
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 1500.0 nM 5.82 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 22809559
Glycogen synthase kinase-3 IC50 = 1700.0 nM 5.77 Inhibition of porcine brain GSK3alpha/beta using GS1 as substrate 22809559
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 7500.0 nM 5.12 Inhibition of human recombinant CDK5/p25 22809559
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8300.0 nM 5.08 Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli usi... 22809559
A549 IC50 = 14000.0 nM 4.85 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22809559
B16-F10 IC50 = 15000.0 nM 4.82 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 22809559
NON-PROTEIN TARGET IC50 = 22000.0 nM 4.66 Cytotoxicity against p53-mutant human U373 cells after 72 hrs by MTT assay 22809559
MCF7 IC50 = 42000.0 nM 4.38 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 22809559
NON-PROTEIN TARGET IC50 = 45000.0 nM 4.35 Cytotoxicity against human Hs683 cells after 72 hrs by MTT assay 22809559
LoVo IC50 = 52000.0 nM 4.28 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 22809559
PC-3 IC50 = 75000.0 nM 4.12 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22809559

Literature References

PubMed DOI Target Context # Activities
22809559 10.1016/j.ejmech.2012.06.012 NON-PROTEIN TARGET 3
22809559 10.1016/j.ejmech.2012.06.012 A549 1
22809559 10.1016/j.ejmech.2012.06.012 LoVo 1
22809559 10.1016/j.ejmech.2012.06.012 MCF7 1
22809559 10.1016/j.ejmech.2012.06.012 PC-3 1
22809559 10.1016/j.ejmech.2012.06.012 B16-F10 1
22809559 10.1016/j.ejmech.2012.06.012 Cyclin-dependent kinase 5/CDK5 activator 1 1
22809559 10.1016/j.ejmech.2012.06.012 Unchecked 1
22809559 10.1016/j.ejmech.2012.06.012 Dual specificity protein kinase CLK1 1
22809559 10.1016/j.ejmech.2012.06.012 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
22809559 10.1016/j.ejmech.2012.06.012 Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine