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

CHEMBL139788

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
COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139788
Phase Preclinical
Structure Type MOL
InChI Key VHPMRGRQOUULNW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.76
ALogP
6
HBA
2
HBD
116.3
PSA (Ų)
0.45
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 C24H22N4O4S
MW 462.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

Ki 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.96 7.96 11.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.5 mL.min-1.kg-1 Canis lupus familiaris
CL 1.5 mL.min-1.kg-1 Canis lupus familiaris
Cmax 3860.0 nM Canis lupus familiaris
F 48.0 % Canis lupus familiaris
F 48.0 % Eutheria
T1/2 4.5 hr Canis lupus familiaris
T1/2 4.5 hr Canis lupus familiaris
T1/2 4.46 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 11.0 nM 7.96 Inhibitory activity against Coagulation factor X (FXa) 14521405
Coagulation factor X Ki = 11.0 nM 7.96 Tested in vitro for inhibition of human Coagulation factor X 14640539

Literature References

PubMed DOI Target Context # Activities
14640539 10.1021/jm030212h Canis familiaris 5
14521405 10.1021/jm020578e Canis familiaris 4
14521405 10.1021/jm020578e No relevant target 2
14521405 10.1021/jm020578e Coagulation factor X 1
14521405 10.1021/jm020578e Prothrombin 1
14521405 10.1021/jm020578e Trypsin 1
14521405 10.1021/jm020578e ADMET 1
14640539 10.1021/jm030212h Coagulation factor X 1
14640539 10.1021/jm030212h Prothrombin 1
14640539 10.1021/jm030212h Serine protease 1 1
14640539 10.1021/jm030212h NON-PROTEIN TARGET 1
14640539 10.1021/jm030212h ADMET 1

Data from ChEMBL 36 via Core Engine