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Compound Detail

CHEMBL237705

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

Basic Information

ChEMBL ID CHEMBL237705
Phase Preclinical
Structure Type MOL
InChI Key YGGDWBZARHRUFI-JKSUJKDBSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
2.48
ALogP
6
HBA
2
HBD
89.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O4S
MW 443.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

Ki 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.59 8.59 2.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.67 mL.min-1.kg-1 Canis lupus familiaris
CL 0.031 nmol/mg/min Homo sapiens
F 97.0 % Canis lupus familiaris
T1/2 1.2 hr Canis lupus familiaris
T1/2 1.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 2.6 nM 8.59 Inhibition of human factor 10a 17643988

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 Coagulation factor X 1
17643988 10.1016/j.bmcl.2007.07.020 Plasma 1
17643988 10.1016/j.bmcl.2007.07.020 Coagulation factor VII 1
17643988 10.1016/j.bmcl.2007.07.020 Unchecked 1
17643988 10.1016/j.bmcl.2007.07.020 Trypsin 1
17643988 10.1016/j.bmcl.2007.07.020 Vitamin K-dependent protein C 1
17643988 10.1016/j.bmcl.2007.07.020 Plasminogen 1
17643988 10.1016/j.bmcl.2007.07.020 Tissue-type plasminogen activator 1
17643988 10.1016/j.bmcl.2007.07.020 Urokinase-type plasminogen activator 1
17643988 10.1016/j.bmcl.2007.07.020 Coagulation factor XI 1
17643988 10.1016/j.bmcl.2007.07.020 Prothrombin 1
17643988 10.1016/j.bmcl.2007.07.020 Plasma kallikrein 1
17643988 10.1016/j.bmcl.2007.07.020 Liver microsomes 1

Data from ChEMBL 36 via Core Engine