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Compound Detail

CHEMBL383361

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

Basic Information

ChEMBL ID CHEMBL383361
Phase Preclinical
Structure Type MOL
InChI Key RPXYGWOWNPRMRE-AWEZNQCLSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.3
MW (Da)
2.63
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.71
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 C19H18BrN3O5S
MW 480.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.75

Activity Summary

IC50 14 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.4 8.8986 0.4 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.4 nM 9.4 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 0.744 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.739 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.77 nM 9.11 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.853 nM 9.07 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.844 nM 9.07 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.856 nM 9.07 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.921 nM 9.04 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.942 nM 9.03 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.963 nM 9.02 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.981 nM 9.01 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.02 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.02 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 300.0 nM 6.52 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 12
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine