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Compound Detail

CHEMBL89613

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CCCCCCCCCCCCC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89613
Phase Preclinical
Structure Type MOL
InChI Key YITLZXZDDFPMSZ-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
5.43
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H25F3O
MW 266.35
Aromatic Rings 0
Heavy Atoms 18

Activity Summary

IC50 3 meas. best 7.0
Ki 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.97 100.0 3
Unchecked
CHEMBL612545
 Ki 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of juvenile hormone esterase 14604674
Unchecked IC50 = 1160.0 nM 5.94 Tested for the ability to inhibit antennal esterases of Spodoptera littoralis wi... -
Unchecked IC50 = 10600.0 nM 4.97 Tested for its ability to inhibit antennal esterases of Spodoptera littoralis wi... -
Unchecked Ki = 29800.0 nM 4.53 Compound was tested for competitive inhibition of antennal esterases of Spodopte... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80722-8 Unchecked 3
14604674 10.1016/j.bmc.2003.08.023 Unchecked 1

Data from ChEMBL 36 via Core Engine