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Compound Detail

CHEMBL4085233

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CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085233
Phase Preclinical
Structure Type MOL
InChI Key JCCIFATWQJZIDU-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
4.77
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O3
MW 448.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

EC50 4 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Short transient receptor potential channel 3
CHEMBL2417348
 EC50 7.72 7.72 19.0 1
Short transient receptor potential channel 7
CHEMBL4105799
 EC50 7.05 7.05 90.0 1
Short transient receptor potential channel 6
CHEMBL1795081
 EC50 6.05 5.955 890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Short transient receptor potential channel 3 EC50 = 19.0 nM 7.72 Agonist activity at human TRPC3 expressed in HEK293 cells assessed as induction ... 28395140
Short transient receptor potential channel 7 EC50 = 90.0 nM 7.05 Agonist activity at human TRPC7 expressed in HEK293 cells assessed as increase i... 28395140
Short transient receptor potential channel 6 EC50 = 890.0 nM 6.05 Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLC... 28395140
Short transient receptor potential channel 6 EC50 = 1385.0 nM 5.86 Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLC... 28395140

Literature References

PubMed DOI Target Context # Activities
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 4 4
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 6 3
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily M member 8 2
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily A member 1 2
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily V member 1 2
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily M member 5 2
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 3 1
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 7 1
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 5 1
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily V member 3 1
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily V member 4 1
28395140 10.1021/acs.jmedchem.7b00304 Unchecked 1

Data from ChEMBL 36 via Core Engine