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Compound Detail

CHEMBL194889

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O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194889
Phase Preclinical
Structure Type MOL
InChI Key CJUFNXYJEONNDC-AWEZNQCLSA-N
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.9
MW (Da)
2.07
ALogP
7
HBA
1
HBD
105.2
PSA (Ų)
0.69
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 C18H18ClN3O6S2
MW 471.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.98

Activity Summary

IC50 13 meas. best 6.4
Kd 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Kd 6.75 6.75 177.9 1
Coagulation factor X
CHEMBL244
 IC50 6.4 6.3069 397.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 177.95 nM 6.75 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X IC50 = 397.0 nM 6.4 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 411.0 nM 6.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 415.0 nM 6.38 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 425.0 nM 6.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 440.0 nM 6.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 449.0 nM 6.35 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 471.0 nM 6.33 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 483.0 nM 6.32 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 502.0 nM 6.3 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 508.0 nM 6.29 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 514.0 nM 6.29 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 517.0 nM 6.29 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1200.0 nM 5.92 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 14
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine