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Compound Detail

CHEMBL114464

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Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCOCC4)cccc2-3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114464
Phase Preclinical
Structure Type MOL
InChI Key NWEQNXJINNWDOP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.73
ALogP
7
HBA
3
HBD
112.2
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 C20H20N6O3S
MW 424.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.1 7.2 8.0 2
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8.0 nM 8.1 Inhibition of HCT116 cellular proliferation 14698155
Unchecked IC50 = 9.0 nM 8.05 Binding affinity for Cyclin-dependent kinase 4-cyclin E 14698155
HCT-116 IC50 = 500.0 nM 6.3 Inhibition of HCT116 cell proliferation in the presence of human serum albumin a... 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