Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3960154

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ncnc2cc(CN3C(=O)CN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3C(=O)O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960154
Phase Preclinical
Structure Type MOL
InChI Key SXJRFJQQWDUBFI-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

532.0
MW (Da)
2.57
ALogP
8
HBA
2
HBD
146.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClN5O5S2
MW 532.00
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 12 meas. best 9.23
Kd 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.23 9.1742 0.6 12
Coagulation factor X
CHEMBL244
 Kd 8.34 8.34 4.6 1
Coagulation factor X
CHEMBL5062
 Kd 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.588 nM 9.23 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.599 nM 9.22 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.642 nM 9.19 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.641 nM 9.19 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.662 nM 9.18 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.657 nM 9.18 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.675 nM 9.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.676 nM 9.17 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.712 nM 9.15 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.721 nM 9.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.718 nM 9.14 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 0.738 nM 9.13 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 4.565 nM 8.34 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 150.0 nM 6.82 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