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Compound Detail

CHEMBL3912108

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O=C(Nc1ccc(N2CCOCC2=O)cc1)c1cc(CO)n(Cc2cc(-c3ccc(Cl)s3)on2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912108
Phase Preclinical
Structure Type MOL
InChI Key FQRGFMDCLSIWKO-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
3.41
ALogP
9
HBA
2
HBD
122.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN5O5S
MW 513.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.30

Activity Summary

IC50 12 meas. best 8.95
Kd 3 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.95 8.8275 1.1 12
Coagulation factor X
CHEMBL5062
 Kd 7.69 7.69 20.2 1
Coagulation factor X
CHEMBL244
 Kd 7.48 7.455 33.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 1.13 nM 8.95 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.22 nM 8.91 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.24 nM 8.91 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.39 nM 8.86 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.4 nM 8.85 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.59 nM 8.8 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.58 nM 8.8 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.61 nM 8.79 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.61 nM 8.79 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.64 nM 8.79 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.8 nM 8.74 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.83 nM 8.74 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 20.21 nM 7.69 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 33.43 nM 7.48 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 37.4 nM 7.43 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21

Data from ChEMBL 36 via Core Engine