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Compound Detail

CHEMBL196551

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196551
Phase Preclinical
Structure Type MOL
InChI Key KLGDIFUIQLJAAR-HNNXBMFYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
2.99
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.80
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 C19H20ClN3O4S
MW 421.91
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

IC50 14 meas. best 8.24
Kd 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.24 7.9929 5.8 14
Coagulation factor X
CHEMBL5062
 Kd 8.11 8.11 7.7 1
Coagulation factor X
CHEMBL244
 Kd 7.75 7.75 17.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 5.77 nM 8.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.25 nM 8.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.33 nM 8.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.56 nM 8.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.69 nM 8.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 7.69 nM 8.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 7.735 nM 8.11 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 8.33 nM 8.08 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 8.47 nM 8.07 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 8.73 nM 8.06 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.2 nM 8.04 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.11 nM 8.04 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 9.49 nM 8.02 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 17.91 nM 7.75 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 43.0 nM 7.37 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 43.0 nM 7.37 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 18
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine