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Compound Detail

CHEMBL3186340

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O=C(NC1CCCCN(Cc2cccc(Cl)c2)C1=O)c1ccc(COc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3186340
Phase Preclinical
Structure Type MOL
InChI Key PIDNIEAPOSUAOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
5.23
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.52
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 C27H27ClN2O3
MW 462.98
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.68 4.68 20671.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20671.0 nM 4.68 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -

Data from ChEMBL 36 via Core Engine