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Compound Detail

CHEMBL3717211

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COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717211
Phase Preclinical
Structure Type MOL
InChI Key HKYGEYKIJGMDPZ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
4.49
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F3N2O5S
MW 478.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

EC50 4 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Relaxin receptor 1
CHEMBL1293316
 EC50 6.73 6.2267 188.0 3
HEK293
CHEMBL614818
 EC50 4.53 4.53 29700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.g-1 Homo sapiens
T1/2 0.5 hr Rattus norvegicus
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Relaxin receptor 1 EC50 = 188.0 nM 6.73 Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase i... 30006176
Relaxin receptor 1 EC50 = 358.5 nM 6.45 Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation o... -
Relaxin receptor 1 EC50 = 3162.28 nM 5.5 Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stim... 38502780
HEK293 EC50 = 29700.0 nM 4.53 Cytotoxicity against HEK293 cells assessed as reduction in cell viability by mea... 30006176

Literature References

PubMed DOI Target Context # Activities
38502780 10.1021/acs.jmedchem.3c02183 ADMET 4
30006176 10.1016/j.ejmech.2018.06.008 Relaxin receptor 1 2
30006176 10.1016/j.ejmech.2018.06.008 ADMET 2
38502780 10.1021/acs.jmedchem.3c02183 Relaxin receptor 1 2
38502780 10.1021/acs.jmedchem.3c02183 No relevant target 2
30006176 10.1016/j.ejmech.2018.06.008 No relevant target 1
30006176 10.1016/j.ejmech.2018.06.008 HEK293 1

Data from ChEMBL 36 via Core Engine