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Compound Detail

CHEMBL3957468

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O=C(Cn1c(C(=O)Nc2ccc(-n3ccncc3=O)cc2)nc2ccccc21)Nc1ccc(Cl)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3957468
Phase Preclinical
Structure Type MOL
InChI Key SAJHUTBIUQGDEN-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.9
MW (Da)
3.52
ALogP
8
HBA
2
HBD
123.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18ClN7O3
MW 499.92
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.01

Activity Summary

IC50 12 meas. best 8.05
Kd 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.05 7.8917 9.0 12
Coagulation factor X
CHEMBL244
 Kd 7.11 6.965 77.5 2
Coagulation factor X
CHEMBL5062
 Kd 6.73 6.73 187.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 8.98 nM 8.05 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 10.6 nM 7.97 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 11.6 nM 7.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 11.9 nM 7.92 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 12.0 nM 7.92 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 12.7 nM 7.9 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.3 nM 7.88 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.4 nM 7.87 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 13.9 nM 7.86 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 14.1 nM 7.85 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 16.7 nM 7.78 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 Kd = 77.49 nM 7.11 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 152.0 nM 6.82 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 187.0 nM 6.73 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -

Literature References

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

Data from ChEMBL 36 via Core Engine