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Compound Detail

CHEMBL2377812

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377812
Phase Preclinical
Structure Type MOL
InChI Key MJQJZIFYLHKLRH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.26
ALogP
9
HBA
3
HBD
171.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N5O5S2
MW 419.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 7400.0 nM 5.13 Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spect... 23600925

Literature References

PubMed DOI Target Context # Activities
23600925 10.1021/jm301234k CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine