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Compound Detail

CHEMBL2000496

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COc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2000496
Phase Preclinical
Structure Type MOL
InChI Key UQYDNJFGWBIWGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
5.00
ALogP
7
HBA
2
HBD
92.8
PSA (Ų)
0.37
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 C21H17F2N5O2S2
MW 473.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.31

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 4.39 4.39 40500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 40500.0 nM 4.39 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -

Data from ChEMBL 36 via Core Engine