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Compound Detail

CHEMBL321637

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CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC(CCc1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321637
Phase Preclinical
Structure Type MOL
InChI Key WQTIHJORCCUQBO-MIHMCVIASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.29
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35NO4
MW 449.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.15

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.0 nM 8.0 Inhibition constant against peptidyl prolyl isomerase -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80135-9 Unchecked 1

Data from ChEMBL 36 via Core Engine