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Compound Detail

CHEMBL197377

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O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197377
Phase Preclinical
Structure Type MOL
InChI Key CWYUNIAGLBIPIP-AWEZNQCLSA-N
2
Targets
18
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
3.28
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.81
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 C19H18ClN3O4S
MW 419.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

IC50 15 meas. best 9.27
Kd 3 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.27 9.038 0.5 15
Coagulation factor X
CHEMBL5062
 Kd 8.74 8.74 1.8 1
Coagulation factor X
CHEMBL244
 Kd 8.7 8.475 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.833 mL.min-1.kg-1 Rattus norvegicus
F 65.0 % Rattus norvegicus
Fu 0.002 - Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.542 nM 9.27 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.556 nM 9.26 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.547 nM 9.26 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.581 nM 9.24 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.588 nM 9.23 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.633 nM 9.2 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.634 nM 9.2 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.691 nM 9.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.699 nM 9.16 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.725 nM 9.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.738 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.762 nM 9.12 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 1.817 nM 8.74 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 1.985 nM 8.7 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 4.0 nM 8.4 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 4.0 nM 8.4 Inhibition of factor 10a 20503967
Coagulation factor X IC50 = 4.0 nM 8.4 Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was mea... -
Coagulation factor X Kd = 5.645 nM 8.25 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
16161994 10.1021/jm050101d ADMET 5
16161994 10.1021/jm050101d Rattus norvegicus 3
16161994 10.1021/jm050101d Coagulation factor X 2
20503967 10.1021/jm100146h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine