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Compound Detail

CHEMBL412885

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C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412885
Phase Preclinical
Structure Type MOL
InChI Key MRGDOZGZFFCDRJ-OAHLLOKOSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.08
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O2S2
MW 419.62
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.64

Activity Summary

IC50 3 meas. best 7.3
Ki 2 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 8.35 7.87 4.5 2
Rattus norvegicus
CHEMBL376
 IC50 7.3 7.3 50.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 7.3 7.3 50.0 2

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 Ki = 4.5 nM 8.35 Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake ... 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 41.0 nM 7.39 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells 17629487
Rattus norvegicus IC50 = 50.0 nM 7.3 Inhibitory concentration of compound against 45 [Ca2+] influx in neonatal rat cu... 15026064
Transient receptor potential cation channel subfamily V member 1 IC50 = 50.0 nM 7.3 Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduct... 19931463
Transient receptor potential cation channel subfamily V member 1 IC50 = 50.0 nM 7.3 Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition ... 29709253

Literature References

PubMed DOI Target Context # Activities
17629487 10.1016/j.bmc.2007.06.041 Transient receptor potential cation channel subfamily V member 1 3
15026064 10.1016/j.bmcl.2004.01.066 Rattus norvegicus 2
19931463 10.1016/j.bmc.2009.11.014 Transient receptor potential cation channel subfamily V member 1 2
29709253 10.1016/j.bmcl.2018.04.044 Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine