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Compound Detail

CHEMBL3960997

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CC(C)c1ccc2c(c1)C(SC(C)(C)C)C(CC(C)(C)C(=O)O)C2Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960997
Phase Preclinical
Structure Type MOL
InChI Key SYLBCYQWXLWMGW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.1
MW (Da)
8.49
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37ClO2S
MW 473.12
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.22

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase kappa
CHEMBL5365
 IC50 5.25 5.07 5600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase kappa IC50 = 5600.0 nM 5.25 Inhibition of human DNA polymerase kappa (19 to 526 residues)-mediated TLS past ... 27362876
DNA polymerase kappa IC50 = 13000.0 nM 4.89 Inhibition of human DNA polymerase kappa (19 to 526 residues) preincubated for 1... 27362876

Literature References

PubMed DOI Target Context # Activities
27362876 10.1021/acs.jmedchem.6b00596 DNA polymerase kappa 2

Data from ChEMBL 36 via Core Engine