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Compound Detail

CHEMBL226672

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CC(C)(C)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226672
Phase Preclinical
Structure Type MOL
InChI Key OSNBQAGGOQNXAP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
5.73
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4
MW 354.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 4 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.72 8.44 1.9 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.7 8.18 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 340.0 ng.hr.mL-1 Rattus norvegicus
AUC 79.0 ng.hr.mL-1 Rattus norvegicus
CL 48.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 95.92 nM Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
Tmax 0.5 hr 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 = 1.9 nM 8.72 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 2.0 nM 8.7 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 6.9 nM 8.16 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 22.0 nM 7.66 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585749

Literature References

PubMed DOI Target Context # Activities
17585749 10.1021/jm070189q Rattus norvegicus 8
17585749 10.1021/jm070189q Transient receptor potential cation channel subfamily V member 1 5

Data from ChEMBL 36 via Core Engine