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Compound Detail

CHEMBL1315135

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COc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1315135
Phase Preclinical
Structure Type MOL
InChI Key BGWZLKCQMHOANC-GCJKJVERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.6
MW (Da)
5.57
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.59
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 C23H29NO2S
MW 383.56
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19309.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19309.0 nM 4.71 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -

Data from ChEMBL 36 via Core Engine