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Compound Detail

CHEMBL3647426

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Nc1ccc(CNC(=O)NCC(=O)N2CCOC(CN3C(=O)c4ccccc4C3=O)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647426
Phase Preclinical
Structure Type MOL
InChI Key LQMKNSYNNIHCSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
0.59
ALogP
6
HBA
3
HBD
134.1
PSA (Ų)
0.43
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 C23H25N5O5
MW 451.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase B
CHEMBL2075
 IC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase B IC50 = 24600.0 nM 4.61 Enzymatic Assay: Cyclophilin PPlase activity was measured at 20 C. by using the ... -

Data from ChEMBL 36 via Core Engine