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Compound Detail

CHEMBL4448147

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CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CO)c(F)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448147
Phase Preclinical
Structure Type MOL
InChI Key HKMPJRGWSUCANB-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
5.71
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClFN3O2S
MW 447.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

EC50 2 meas. best 8.3
Ki 2 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 8.3 8.3 5.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 7.94 7.94 11.4 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 7.62 7.62 23.8 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 EC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 EC50 = 5.05 nM 8.3 Agonist activity at human TRPV1 expressed in CHO cells assessed as increase in 4... 31702924
Transient receptor potential cation channel subfamily V member 1 Ki = 11.4 nM 7.94 Displacement of [3H]-RTX from human TRPV1 expressed in CHO cells incubated for 6... 31702924
Transient receptor potential cation channel subfamily V member 1 Ki = 23.8 nM 7.62 Displacement of [3H]-RTX from rat TRPV1 expressed in CHO cells incubated for 60 ... 31702924
Transient receptor potential cation channel subfamily V member 1 EC50 = 93.0 nM 7.03 Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase in 45C... 31702924

Literature References

PubMed DOI Target Context # Activities
31702924 10.1021/acs.jmedchem.9b01046 ADMET 24
31702924 10.1021/acs.jmedchem.9b01046 Transient receptor potential cation channel subfamily V member 1 12
31702924 10.1021/acs.jmedchem.9b01046 Mus musculus 8
31702924 10.1021/acs.jmedchem.9b01046 Rattus norvegicus 4
31702924 10.1021/acs.jmedchem.9b01046 Unchecked 4
31702924 10.1021/acs.jmedchem.9b01046 Transient receptor potential cation channel subfamily A member 1 2
31702924 10.1021/acs.jmedchem.9b01046 Transient receptor potential cation channel subfamily V member 3 1
31702924 10.1021/acs.jmedchem.9b01046 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine