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Compound Detail

CHEMBL5084140

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C[C@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084140
Phase Preclinical
Structure Type MOL
InChI Key FKVGABLCWNRNCT-VIFPVBQESA-N
1
Targets
6
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.1
MW (Da)
2.49
ALogP
4
HBA
3
HBD
88.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10BrF6N3O2
MW 410.11
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

EC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 7.82 7.4367 15.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUClast 7739.0 nmol/hr/L Rattus norvegicus
CL 0.0053 mL.min-1.kg-1 Rattus norvegicus
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 634.0 nM Rattus norvegicus
F 114.0 % Rattus norvegicus
MRT 6.4 hr Rattus norvegicus
Vd 6.5 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 15.0 nM 7.82 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 18.0 nM 7.75 Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 25.0 nM 7.6 Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in HBE cell... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 43.0 nM 7.37 Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed ... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 55.0 nM 7.26 Potentiator Assay: Fischer Rat Thyroid (FRT) epithelial cells, stably expressing... -
Cystic fibrosis transmembrane conductance regulator EC50 = 150.0 nM 6.82 Potentiation of CFTR G551D mutant (unknown origin) expressed in FRT cells assess... 34028270

Literature References

PubMed DOI Target Context # Activities
34028270 10.1021/acs.jmedchem.1c00343 ADMET 15
34028270 10.1021/acs.jmedchem.1c00343 Cystic fibrosis transmembrane conductance regulator 10
34028270 10.1021/acs.jmedchem.1c00343 No relevant target 1

Data from ChEMBL 36 via Core Engine