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Compound Detail

CHEMBL2179992

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Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C

Basic Information

ChEMBL ID CHEMBL2179992
Phase Preclinical
Structure Type MOL
InChI Key FBFZQTVPMLIDPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.99
ALogP
7
HBA
3
HBD
103.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O4S2
MW 362.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Krueppel-like factor 10
CHEMBL3407312
IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Krueppel-like factor 10 IC50 = 43000.0 nM 4.37 Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in... 25581017

Literature References

PubMed DOI Target Context # Activities
25581017 10.1021/jm5018187 Krueppel-like factor 10 4
25581017 10.1021/jm5018187 T-cell 2
22823910 10.1021/jm300746d Protein mono-ADP-ribosyltransferase PARP14 1
22823910 10.1021/jm300746d Protein mono-ADP-ribosyltransferase PARP15 1

Data from ChEMBL 36 via Core Engine