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Compound Detail

CHEMBL2377810

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Nc1ccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377810
Phase Preclinical
Structure Type MOL
InChI Key APHMNVQVHUQTMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
1.93
ALogP
8
HBA
4
HBD
154.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O3S2
MW 389.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 8800.0 nM 5.06 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