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

CHEMBL3974641

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
CC(=O)O.CNC(=O)COc1cc(C(=N)N)ccc1CNC(=O)c1cc(Cl)cc(N(Cc2ccccc2)S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974641
Phase Preclinical
Structure Type MOL
InChI Key WFSIYEXZJLJJPE-UHFFFAOYSA-N
Parent Compound CHEMBL3991463
Active Moiety CHEMBL3991463
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

558.1
MW (Da)
2.65
ALogP
6
HBA
4
HBD
154.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN5O7S
MW 618.11
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.65

Activity Summary

IC50 12 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.75 7.5992 18.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 18.0 nM 7.75 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 19.8 nM 7.7 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 22.1 nM 7.66 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 24.5 nM 7.61 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 24.9 nM 7.6 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 25.5 nM 7.59 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 25.5 nM 7.59 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 28.1 nM 7.55 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 28.9 nM 7.54 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 28.6 nM 7.54 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 29.6 nM 7.53 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 29.4 nM 7.53 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 13

Data from ChEMBL 36 via Core Engine