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Compound Detail

CHEMBL3979386

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COC1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1NC(=O)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979386
Phase Preclinical
Structure Type MOL
InChI Key BOCLXHFYRGMFSC-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.0
MW (Da)
2.76
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.52
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 C23H22ClFN4O4S
MW 504.97
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.95

Activity Summary

IC50 12 meas. best 9.01
Kd 2 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.01 8.9683 1.0 12
Coagulation factor X
CHEMBL244
 Kd 8.27 8.27 5.4 1
Coagulation factor X
CHEMBL5062
 Kd 8.23 8.23 5.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.976 nM 9.01 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.03 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.03 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.03 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.03 nM 8.99 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.04 nM 8.98 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.06 nM 8.97 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.1 nM 8.96 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.14 nM 8.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.16 nM 8.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.15 nM 8.94 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.21 nM 8.92 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 5.397 nM 8.27 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X Kd = 5.85 nM 8.23 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 18

Data from ChEMBL 36 via Core Engine