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Compound Detail

CHEMBL119493

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Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119493
Phase Preclinical
Structure Type MOL
InChI Key NRCISHSIDBMLPM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
2.96
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O2S
MW 382.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Binding affinity for Cyclin-dependent kinase 4-cyclin E 14698155
Cyclin-dependent kinase 4/cyclin D1 IC50 = 150.0 nM 6.82 Binding affinity for Cyclin-dependent kinase 4-cyclin D1 14698155

Literature References

PubMed DOI Target Context # Activities
14698155 10.1016/j.bmcl.2003.11.008 HCT-116 2
14698155 10.1016/j.bmcl.2003.11.008 Cyclin-dependent kinase 4/cyclin D1 1
14698155 10.1016/j.bmcl.2003.11.008 Unchecked 1
14698155 10.1016/j.bmcl.2003.11.008 AG1523 1

Data from ChEMBL 36 via Core Engine