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Compound Detail

CHEMBL3715743

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CCOc1ccccc1C(=O)Nc1ccncc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715743
Phase Preclinical
Structure Type MOL
InChI Key LWIJLQNVGBWKFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
4.28
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N3O5S
MW 493.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

EC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Relaxin receptor 1
CHEMBL1293316
 EC50 6.13 6.13 747.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Relaxin receptor 1 EC50 = 747.0 nM 6.13 Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase i... 30006176

Literature References

PubMed DOI Target Context # Activities
30006176 10.1016/j.ejmech.2018.06.008 Relaxin receptor 1 2
30006176 10.1016/j.ejmech.2018.06.008 No relevant target 1
30006176 10.1016/j.ejmech.2018.06.008 ADMET 1

Data from ChEMBL 36 via Core Engine