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Compound Detail

CHEMBL196589

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Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196589
Phase Preclinical
Structure Type MOL
InChI Key OYFFEZUIIXCYJD-HNNXBMFYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
3.30
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.78
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 C20H22ClN3O4S
MW 435.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.01

Activity Summary

IC50 14 meas. best 7.24
Kd 2 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL5062
 Kd 8.12 8.12 7.6 1
Coagulation factor X
CHEMBL244
 Kd 7.82 7.82 15.3 1
Coagulation factor X
CHEMBL244
 IC50 7.24 6.9036 57.8 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 7.583 nM 8.12 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 15.3 nM 7.82 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X IC50 = 57.8 nM 7.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 58.1 nM 7.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 68.7 nM 7.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 71.6 nM 7.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 75.7 nM 7.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 77.1 nM 7.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 88.6 nM 7.05 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 93.1 nM 7.03 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 108.0 nM 6.97 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 115.0 nM 6.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 116.0 nM 6.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 124.0 nM 6.91 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1260.0 nM 5.9 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 1260.0 nM 5.9 Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was mea... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 19
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine