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Compound Detail

CHEMBL370176

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370176
Phase Preclinical
Structure Type MOL
InChI Key ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
1.91
ALogP
7
HBA
1
HBD
101.1
PSA (Ų)
0.77
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 C18H17ClN4O5S
MW 436.88
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.65

Activity Summary

IC50 13 meas. best 6.98
Kd 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.98 6.7815 105.0 13
Coagulation factor X
CHEMBL244
 Kd 6.72 6.72 191.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 105.0 nM 6.98 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 140.0 nM 6.85 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 140.0 nM 6.85 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 152.0 nM 6.82 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 155.0 nM 6.81 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 160.0 nM 6.8 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 167.0 nM 6.78 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 175.0 nM 6.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 173.0 nM 6.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 173.0 nM 6.76 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 186.0 nM 6.73 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 189.0 nM 6.72 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 191.5 nM 6.72 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X IC50 = 290.0 nM 6.54 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 14
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine