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Compound Detail

CHEMBL5080252

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COC(=O)c1cc(-c2ccco2)c(C(F)(F)F)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080252
Phase Preclinical
Structure Type MOL
InChI Key KZHVDNDSMUFNFY-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

285.2
MW (Da)
3.33
ALogP
4
HBA
1
HBD
65.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10F3NO3
MW 285.22
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.96

Activity Summary

EC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 7.11 6.105 78.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 351.0 mL.min-1.g-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.351 mL.min-1.kg-1 Rattus norvegicus
F 15.0 % Rattus norvegicus
MRT 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 78.0 nM 7.11 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 180.0 nM 6.75 Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 920.0 nM 6.04 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 30000.0 nM 4.52 Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed ... 34028270

Literature References

PubMed DOI Target Context # Activities
34028270 10.1021/acs.jmedchem.1c00343 ADMET 8
34028270 10.1021/acs.jmedchem.1c00343 Cystic fibrosis transmembrane conductance regulator 8
34028270 10.1021/acs.jmedchem.1c00343 No relevant target 1

Data from ChEMBL 36 via Core Engine