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Compound Detail

CHEMBL491722

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N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491722
Phase Preclinical
Structure Type MOL
InChI Key NRAGBHKEKQXCFW-SJORKVTESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
2.58
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.79
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 C19H22ClN3O2S
MW 391.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 4.89
Kd 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2200.0 nM 5.66 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038

Literature References

PubMed DOI Target Context # Activities
19371038 10.1021/jm8011849 Unchecked 2

Data from ChEMBL 36 via Core Engine