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Compound Detail

CHEMBL194810

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O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194810
Phase Preclinical
Structure Type MOL
InChI Key UDUYCVOUOVCOFL-ZDUSSCGKSA-N
2
Targets
17
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.0
MW (Da)
3.85
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.74
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 C19H19ClFN3O3S2
MW 455.96
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.20

Activity Summary

IC50 14 meas. best 7.89
Kd 3 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.89 7.7043 12.9 14
Coagulation factor X
CHEMBL244
 Kd 7.48 7.115 33.1 2
Coagulation factor X
CHEMBL5062
 Kd 6.75 6.75 179.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 12.9 nM 7.89 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.5 nM 7.87 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.7 nM 7.86 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.7 nM 7.86 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 14.7 nM 7.83 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 15.0 nM 7.82 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 15.2 nM 7.82 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 16.1 nM 7.79 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 17.2 nM 7.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 17.4 nM 7.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 17.7 nM 7.75 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 17.9 nM 7.75 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 33.12 nM 7.48 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 90.0 nM 7.05 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 90.0 nM 7.05 Inhibition of factor 10a 20503967
Coagulation factor X Kd = 179.0 nM 6.75 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 179.0 nM 6.75 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 Coagulation factor X 1
20503967 10.1021/jm100146h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine