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Compound Detail

CHEMBL3647427

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COc1ccc(N(C)C(=O)CNC(=O)NCc2ccc(N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647427
Phase Preclinical
Structure Type MOL
InChI Key RWIUYNXOFPIAEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.74
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O3
MW 342.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase B
CHEMBL2075
 IC50 4.56 4.56 27800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase B IC50 = 27800.0 nM 4.56 Enzymatic Assay: Cyclophilin PPlase activity was measured at 20 C. by using the ... -

Data from ChEMBL 36 via Core Engine