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Compound Detail

CHEMBL152825

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O=C(O)c1cccc(C(CC(=O)c2ccc(F)cc2)CC(=O)c2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152825
Phase Preclinical
Structure Type MOL
InChI Key WYHSGQDEOYEULY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
5.29
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F2O4
MW 408.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 5.66
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.52 6.52 302.0 1
HT-29
CHEMBL384
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 302.0 nM 6.52 Inhibition of the binding of [3H]NT to neurotensin (NT) receptor in mouse brain ... -
HT-29 IC50 = 2200.0 nM 5.66 In vitro ability to inhibit the calcium mobilization induced by neurotensin (NT)... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00067-X Unchecked 1
- 10.1016/S0960-894X(97)00067-X HT-29 1

Data from ChEMBL 36 via Core Engine