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Compound Detail

CHEMBL254779

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C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254779
Phase Preclinical
Structure Type MOL
InChI Key ABWOTHSYSVRTCD-CQSZACIVSA-N
1
Targets
4
Activities
1
Assay Types
9
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
4.62
ALogP
4
HBA
1
HBD
48.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN5
MW 383.93
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.05 7.0125 90.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 133.67 mL.min-1.kg-1 Rattus norvegicus
CL 133.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 781.39 nM Rattus norvegicus
F 19.7 % Rattus norvegicus
F 19.7 % Rattus norvegicus
T1/2 0.56 hr Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Vd 6.87 L.kg-1 Rattus norvegicus

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 IC50 = 90.0 nM 7.05 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 90.4 nM 7.04 Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing... 15664844
Transient receptor potential cation channel subfamily V member 1 IC50 = 104.0 nM 6.98 Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing hu... 15664844
Transient receptor potential cation channel subfamily V member 1 IC50 = 104.0 nM 6.98 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570

Literature References

PubMed DOI Target Context # Activities
15664844 10.1016/j.bmcl.2004.11.021 ADMET 9
15664844 10.1016/j.bmcl.2004.11.021 Transient receptor potential cation channel subfamily V member 1 2
17489570 10.1021/jm060637e Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine