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Compound Detail

CHEMBL107759

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CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107759
Phase Preclinical
Structure Type MOL
InChI Key LLXBJPLPRPPAGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
3.16
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO4
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

Ki 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 340.0 nM 6.47 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