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Compound Detail

CHEMBL4073953

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CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2n1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073953
Phase Preclinical
Structure Type MOL
InChI Key URCAOPIAZJXYAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
3.40
ALogP
8
HBA
4
HBD
141.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N7O4
MW 507.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 11.0 nM 7.96 Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3... 29518312

Literature References

PubMed DOI Target Context # Activities
29518312 10.1021/acs.jmedchem.8b00209 CDK4/Cyclin D3 1

Data from ChEMBL 36 via Core Engine