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Compound Detail

CHEMBL341856

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CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341856
Phase Preclinical
Structure Type MOL
InChI Key JTUDMGXLSBMLDN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
2.79
ALogP
7
HBA
0
HBD
91.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33NO7
MW 435.52
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.10

Activity Summary

Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase FKBP1A Ki = 120.0 nM 6.92 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