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Compound Detail

CHEMBL1335870

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COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3(C)CC3(Cl)Cl)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335870
Phase Preclinical
Structure Type MOL
InChI Key BBRCOGZTSSSDMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.3
MW (Da)
3.89
ALogP
7
HBA
1
HBD
86.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18Cl2N2O5S
MW 445.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.88 4.88 13072.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13072.0 nM 4.88 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -

Data from ChEMBL 36 via Core Engine