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Compound Detail

CHEMBL1309171

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Cc1ccc(NN=C(S)Nc2ccc(C(C)C)cc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1309171
Phase Preclinical
Structure Type MOL
InChI Key KMLJWAUKRYWUMM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.5
MW (Da)
5.15
ALogP
2
HBA
3
HBD
36.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3S
MW 313.47
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL1293264
 IC50 4.18 4.18 66100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase IC50 = 66100.0 nM 4.18 PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... -

Data from ChEMBL 36 via Core Engine