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Compound Detail

CHEMBL4438974

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CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438974
Phase Preclinical
Structure Type MOL
InChI Key RTNNEMKUXXDIAB-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

561.6
MW (Da)
6.72
ALogP
4
HBA
2
HBD
60.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34F3N5O
MW 561.65
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 7.97
EC50 1 meas. best 7.5
IC50 1 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.97 7.97 10.8 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 7.97 7.735 10.8 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.54 7.54 29.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 7.5 7.5 32.0 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 IC50 = 10.8 nM 7.97 Antagonist activity at human TRPV1 37713804
Transient receptor potential cation channel subfamily V member 1 Ki = 10.8 nM 7.97 Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incu... 31472474
Mu-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells i... 31472474
Mu-type opioid receptor Ki = 29.0 nM 7.54 Binding affinity to MOR (unknown origin) assessed as inhibition constant 37713804
Transient receptor potential cation channel subfamily V member 1 EC50 = 32.0 nM 7.5 Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed a... 31472474
Transient receptor potential cation channel subfamily V member 1 Ki = 32.0 nM 7.5 Binding affinity to human TRPV1 assessed as inhibition constant 37713804

Literature References

PubMed DOI Target Context # Activities
31472474 10.1016/j.ejmech.2019.111634 Mus musculus 12
31472474 10.1016/j.ejmech.2019.111634 Transient receptor potential cation channel subfamily V member 1 3
37713804 10.1016/j.ejmech.2023.115806 Transient receptor potential cation channel subfamily V member 1 2
31472474 10.1016/j.ejmech.2019.111634 Mu-type opioid receptor 1
37713804 10.1016/j.ejmech.2023.115806 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine