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Compound Detail

CHEMBL151327

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CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151327
Phase Preclinical
Structure Type MOL
InChI Key IISQHWVBKNMGBU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.35
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33NO4
MW 375.51
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.16

Activity Summary

Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase FKBP1A Ki = 78.0 nM 7.11 Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase... 9857082

Literature References

PubMed DOI Target Context # Activities
9857082 10.1021/jm980307x Peptidyl-prolyl cis-trans isomerase FKBP1A 1
9857082 10.1021/jm980307x Gallus gallus 1

Data from ChEMBL 36 via Core Engine