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Compound Detail

CHEMBL4088242

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CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088242
Phase Preclinical
Structure Type MOL
InChI Key SVOFPTVACXACGU-SECBINFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.44
ALogP
8
HBA
3
HBD
150.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N5O4S
MW 365.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 0.8 nM 9.1 Inhibition of CDK2 (unknown origin) 28005359

Literature References

PubMed DOI Target Context # Activities
28005359 10.1021/acs.jmedchem.6b01254 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine