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

CHEMBL48813

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
N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48813
Phase Preclinical
Structure Type MOL
InChI Key VXONTEUOQXFJJS-UHFFFAOYSA-N
1
Targets
17
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
2.87
ALogP
5
HBA
2
HBD
107.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4O3S2
MW 462.98
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 12 meas. best 8.91
Ki 3 meas. best 9.0
Kd 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.0 8.9267 1.0 3
Coagulation factor X
CHEMBL244
 IC50 8.91 8.79 1.2 12
Coagulation factor X
CHEMBL244
 Kd 8.64 7.61 2.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.0 nM 9.0 Inhibition of Coagulation factor Xa 11958994
Coagulation factor X IC50 = 1.23 nM 8.91 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Ki = 1.3 nM 8.89 Compound was evaluated for the inhibitory activity against Coagulation factor X 10937736
Coagulation factor X Ki = 1.3 nM 8.89 Binding affinity of compound toward human Coagulation factor X was evaluated 12593649
Coagulation factor X IC50 = 1.45 nM 8.84 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.51 nM 8.82 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.53 nM 8.81 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.54 nM 8.81 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 = 1.61 nM 8.79 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.69 nM 8.77 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.74 nM 8.76 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 IC50 = 1.91 nM 8.72 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1.92 nM 8.72 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 2.281 nM 8.64 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 265.0 nM 6.58 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 18
11958994 10.1016/s0960-894x(02)00056-2 Coagulation factor X 1
12593649 10.1021/jm0203837 Coagulation factor X 1
12593649 10.1021/jm0203837 Serine protease 1 1
12593649 10.1021/jm0203837 Prothrombin 1
10937736 10.1016/s0960-894x(00)00316-4 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine