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Compound Detail

CHEMBL4533534

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N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533534
Phase Preclinical
Structure Type MOL
InChI Key SWZJRWKRFKLVKK-ZWKOTPCHSA-N
1
Targets
3
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
1.44
ALogP
7
HBA
2
HBD
135.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N2O6S2
MW 491.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 8.3 8.1667 5.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
CL 925.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.027 - Rattus norvegicus
MRT 1.7 hr Rattus norvegicus
MRT 1.7 hr Rattus norvegicus

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 = 5.0 nM 8.3 FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results ... -
Transient receptor potential cation channel subfamily V member 4 IC50 = 8.0 nM 8.1 Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9... 31532662
Transient receptor potential cation channel subfamily V member 4 IC50 = 7.9 nM 8.1 Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition... 30500190

Literature References

PubMed DOI Target Context # Activities
31532662 10.1021/acs.jmedchem.9b01247 ADMET 7
30500190 10.1021/acs.jmedchem.8b01344 ADMET 6
31532662 10.1021/acs.jmedchem.9b01247 No relevant target 2
31532662 10.1021/acs.jmedchem.9b01247 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
30500190 10.1021/acs.jmedchem.8b01344 No relevant target 1

Data from ChEMBL 36 via Core Engine