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Compound Detail

CHEMBL198654

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CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198654
Phase Preclinical
Structure Type MOL
InChI Key SDPNOIGDWTUQEV-ZDUSSCGKSA-N
2
Targets
17
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
3.22
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.87
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 C17H18ClN3O3S
MW 379.87
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.92

Activity Summary

IC50 14 meas. best 8.5
Kd 3 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.5 8.1336 3.1 14
Coagulation factor X
CHEMBL5062
 Kd 8.29 8.29 5.1 1
Coagulation factor X
CHEMBL244
 Kd 7.86 7.835 13.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 3.15 nM 8.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.88 nM 8.41 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.39 nM 8.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.35 nM 8.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.68 nM 8.33 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.97 nM 8.3 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5.1 nM 8.29 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 5.135 nM 8.29 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 5.87 nM 8.23 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5.86 nM 8.23 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5.96 nM 8.22 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 6.15 nM 8.21 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 6.75 nM 8.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 13.9 nM 7.86 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 15.61 nM 7.81 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 74.0 nM 7.13 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 74.0 nM 7.13 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 21
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine