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Compound Detail

CHEMBL4650318

ICENTICAFTOR
🧪 Phase II
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🧪 Phase II
COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650318
Name ICENTICAFTOR
Phase Phase II
Structure Type MOL
InChI Key USHQRIKZLHNPQR-JTQLQIEISA-N

Known Names

Icenticaftor QBW-251 Qbw251
1
Targets
7
Activities
1
Assay Types
19
PK Parameters
3
Publications
3
Known Names
4
Indications
1
Mechanisms

Molecular Properties

361.2
MW (Da)
1.73
ALogP
5
HBA
3
HBD
97.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -caftor
USAN Year 2022

Extended Properties

Molecular Formula C12H13F6N3O3
MW 361.24
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cystic fibrosis transmembrane conductance regulator activator ACTIVATOR Cystic fibrosis transmembrane conductance regulator ✓ ✓

Indications

Pulmonary Disease, Chronic Obstructive Bronchiectasis Cystic Fibrosis Liver Failure

Activity Summary

EC50 7 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 7.41 7.0757 39.0 7

Pharmacokinetic Data

Parameter Value Units Species
AUClast 20635.0 nmol/hr/L Rattus norvegicus
AUClast 8670.0 nmol/hr/L Canis lupus familiaris
AUClast 6780.0 nmol/hr/L Macaca fascicularis
CL 0.011 mL.min-1.kg-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Canis lupus familiaris
CL 18.0 mL.min-1.kg-1 Macaca fascicularis
CL 41.0 mL.min-1.kg-1 Canis lupus familiaris
CL 20.2 mL.min-1.kg-1 Macaca fascicularis
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1364.0 nM Rattus norvegicus
Cmax 1952.0 nM Canis lupus familiaris
Cmax 2303.0 nM Macaca fascicularis
F 90.0 % Rattus norvegicus
F 146.0 % Canis lupus familiaris
F 26.0 % Macaca fascicularis
MRT 10.2 hr Rattus norvegicus
MRT 4.4 hr Canis lupus familiaris
MRT 3.3 hr Macaca fascicularis
Vd 3.0 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 = 39.0 nM 7.41 Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in HBE cell... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 47.0 nM 7.33 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 50.0 nM 7.3 Potentiator Assay: Fischer Rat Thyroid (FRT) epithelial cells, stably expressing... -
Cystic fibrosis transmembrane conductance regulator EC50 = 72.0 nM 7.14 Potentiation of wild type CFTR (unknown origin) expressed in HBE cells assessed ... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 79.0 nM 7.1 Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 113.0 nM 6.95 Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed ... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 497.0 nM 6.3 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 28
34028270 10.1021/acs.jmedchem.1c00343 Cystic fibrosis transmembrane conductance regulator 12
34028270 10.1021/acs.jmedchem.1c00343 No relevant target 1

Data from ChEMBL 36 via Core Engine