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Compound Detail

CHEMBL4073922

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O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073922
Phase Preclinical
Structure Type MOL
InChI Key UIVOZBSCHXCGPS-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

691.6
MW (Da)
8.55
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38BrF3N4O
MW 691.64
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.19

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 IC50 8.7 8.7 2.0 1
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 7.4 7.375 40.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 7.3 mL.min-1.kg-1 Rattus norvegicus
CL 6.9 mL.min-1.kg-1 Canis lupus familiaris
F 31.0 % Rattus norvegicus
F 53.0 % Canis lupus familiaris
T1/2 10.0 hr Rattus norvegicus
T1/2 31.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 4 IC50 = 2.0 nM 8.7 Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibitio... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 40.0 nM 7.4 Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibit... 28523109
Transient receptor potential cation channel subfamily V member 4 IC50 = 40.0 nM 7.4 Antagonist activity at human TRPV4 channel transfected in HEK cells assessed as ... 31532662
Transient receptor potential cation channel subfamily V member 4 IC50 = 40.0 nM 7.4 Antagonist activity at TRPV4 (unknown origin) 32063431
Transient receptor potential cation channel subfamily V member 4 IC50 = 50.0 nM 7.3 Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition... 30500190

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28523109 10.1021/acsmedchemlett.7b00094 Rattus norvegicus 3
28523109 10.1021/acsmedchemlett.7b00094 Canis familiaris 3
28523109 10.1021/acsmedchemlett.7b00094 Voltage-dependent L-type calcium channel subunit alpha-1C 2
28523109 10.1021/acsmedchemlett.7b00094 Transient receptor potential cation channel subfamily V member 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/EOS300108 HepG2 1
28523109 10.1021/acsmedchemlett.7b00094 Nuclear receptor subfamily 1 group I member 2 1
32063431 10.1016/j.bmcl.2020.127022 Transient receptor potential cation channel subfamily V member 4 1
30500190 10.1021/acs.jmedchem.8b01344 Transient receptor potential cation channel subfamily V member 4 1
31532662 10.1021/acs.jmedchem.9b01247 Transient receptor potential cation channel subfamily V member 4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28523109 10.1021/acsmedchemlett.7b00094 Transient receptor potential cation channel subfamily M member 8 1
28523109 10.1021/acsmedchemlett.7b00094 Short transient receptor potential channel 6 1
28523109 10.1021/acsmedchemlett.7b00094 Short transient receptor potential channel 3 1
28523109 10.1021/acsmedchemlett.7b00094 Transient receptor potential cation channel subfamily A member 1 1
28523109 10.1021/acsmedchemlett.7b00094 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine