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Compound Detail

CHEMBL381866

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381866
Phase Preclinical
Structure Type MOL
InChI Key ITNMNPHEONYWAC-AWEZNQCLSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.3
MW (Da)
2.16
ALogP
6
HBA
1
HBD
101.3
PSA (Ų)
0.73
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 C19H18BrN3O6
MW 464.27
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

IC50 13 meas. best 8.54
Kd 3 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.54 8.3308 2.9 13
Coagulation factor X
CHEMBL244
 Kd 7.87 7.805 13.4 2
Coagulation factor X
CHEMBL5062
 Kd 7.69 7.69 20.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 2.88 nM 8.54 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.67 nM 8.44 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.61 nM 8.44 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.89 nM 8.41 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.96 nM 8.4 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.08 nM 8.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.18 nM 8.38 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.21 nM 8.38 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.29 nM 8.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.52 nM 8.35 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.76 nM 8.32 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.99 nM 8.3 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 13.4 nM 7.87 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 18.4 nM 7.74 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 20.38 nM 7.69 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 26.0 nM 7.58 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 21
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine