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Compound Detail

CHEMBL1496110

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

Basic Information

ChEMBL ID CHEMBL1496110
Phase Preclinical
Structure Type MOL
InChI Key BFZOZLAMQAIRGP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.89
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.72
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 C21H23FN4O3
MW 398.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.68

Activity Summary

EC50 8 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Short transient receptor potential channel 3
CHEMBL2417348
 EC50 6.35 6.35 450.0 1
Short transient receptor potential channel 7
CHEMBL4105799
 EC50 6.3 6.125 497.0 2
Short transient receptor potential channel 6
CHEMBL1795081
 EC50 5.85 5.48 1400.0 4
Short transient receptor potential channel 4
CHEMBL1741219
 EC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Short transient receptor potential channel 3 EC50 = 450.0 nM 6.35 Agonist activity at human TRPC3 expressed in HEK293 cells assessed as induction ... 28395140
Short transient receptor potential channel 7 EC50 = 497.0 nM 6.3 Agonist activity at human TRPC7 expressed in HEK293 cells assessed as increase i... 28395140
Short transient receptor potential channel 7 EC50 = 1130.0 nM 5.95 Agonist activity at human TRPC7 receptor expressed in HEK293 cells assessed as i... 28395140
Short transient receptor potential channel 6 EC50 = 1400.0 nM 5.85 Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLC... 28395140
Short transient receptor potential channel 6 EC50 = 2500.0 nM 5.6 Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLC... 28395140
Short transient receptor potential channel 6 EC50 = 4660.0 nM 5.33 Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLC... 28395140
Short transient receptor potential channel 4 EC50 = 4700.0 nM 5.33 Agonist activity at mouse TRPC4 expressed in HEK293 cells coexpressing M5 recept... 30943030
Short transient receptor potential channel 6 EC50 = 7200.0 nM 5.14 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 6 8
- 10.6019/CHEMBL5303304 U2OS 6
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 3 5
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 7 5
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 HEK-293T 4
28395140 10.1021/acs.jmedchem.7b00304 Short transient receptor potential channel 4 3
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily M member 8 2
28395140 10.1021/acs.jmedchem.7b00304 HEK293 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
30943030 10.1021/acs.jmedchem.8b01954 Short transient receptor potential channel 4 1
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily M member 5 1
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily V member 4 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 1 1
28395140 10.1021/acs.jmedchem.7b00304 Transient receptor potential cation channel subfamily A member 1 1

Data from ChEMBL 36 via Core Engine