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Compound Detail

CHEMBL233992

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O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233992
Phase Preclinical
Structure Type MOL
InChI Key QCPYHSAHOYXXQK-DLBZAZTESA-N
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
3.63
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN3O3S
MW 441.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.37 9.37 0.4 3
Prothrombin
CHEMBL204
 Ki 5.12 5.12 7660.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.67 mL.min-1.kg-1 Canis lupus familiaris
CL 0.063 nM/min/mg Homo sapiens
F 60.0 % Canis lupus familiaris
T1/2 0.7 hr Canis lupus familiaris
T1/2 0.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.43 nM 9.37 Inhibition of human factor 10a 17588746
Coagulation factor X Ki = 0.43 nM 9.37 Inhibition of human factor 10a 17643988
Coagulation factor X Ki = 0.43 nM 9.37 Inhibition of factor 10a 20503967
Prothrombin Ki = 7660.0 nM 5.12 Inhibition of human thrombin 17588746

Literature References

PubMed DOI Target Context # Activities
17643988 10.1016/j.bmcl.2007.07.020 Canis familiaris 5
17643988 10.1016/j.bmcl.2007.07.020 Liver microsomes 2
17588746 10.1016/j.bmcl.2007.06.029 Unchecked 2
17588746 10.1016/j.bmcl.2007.06.029 Urokinase-type plasminogen activator 1
20503967 10.1021/jm100146h NON-PROTEIN TARGET 1
20503967 10.1021/jm100146h Coagulation factor X 1
17643988 10.1016/j.bmcl.2007.07.020 Caco-2 1
17643988 10.1016/j.bmcl.2007.07.020 Plasma 1
17643988 10.1016/j.bmcl.2007.07.020 Coagulation factor X 1
17588746 10.1016/j.bmcl.2007.06.029 Plasma kallikrein 1
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor X 1
17588746 10.1016/j.bmcl.2007.06.029 Tissue-type plasminogen activator 1
17588746 10.1016/j.bmcl.2007.06.029 Plasminogen 1
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor XI 1
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor VII 1
17588746 10.1016/j.bmcl.2007.06.029 Trypsin 1
17588746 10.1016/j.bmcl.2007.06.029 Prothrombin 1
17588746 10.1016/j.bmcl.2007.06.029 Plasma 1

Data from ChEMBL 36 via Core Engine