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Compound Detail

CHEMBL1500845

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COc1ccc(C(=O)CCN2CCCC(C)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1500845
Phase Preclinical
Structure Type MOL
InChI Key DMWZZYUHOISBMG-UHFFFAOYSA-N
Parent Compound CHEMBL1622527
Active Moiety CHEMBL1622527
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
3.00
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClNO2
MW 297.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 38000.0 nM 4.42 PubChem BioAssay. Dry powder Dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine