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

CHEMBL172360

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=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172360
Phase Preclinical
Structure Type MOL
InChI Key PQVFCLMXCUWYFV-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.23
ALogP
4
HBA
4
HBD
110.2
PSA (Ų)
0.42
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 C23H20Cl2N6O2
MW 483.36
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 8.82
Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.3 9.3 0.5 1
Coagulation factor X
CHEMBL244
 IC50 8.82 8.82 1.5 2
Plasma kallikrein
CHEMBL2000
 IC50 6.68 6.68 210.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.0 % Rattus norvegicus
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.5 nM 9.3 In vitro inhibitory activity against Coagulation factor X 15013007
Coagulation factor X IC50 = 1.5 nM 8.82 In vitro inhibitory activity against coagulation factor X. 15013007
Coagulation factor X IC50 = 1.5 nM 8.82 Inhibition of Factor 10a 19297158
Plasma kallikrein IC50 = 210.0 nM 6.68 Inhibitory activity against kallikrein 15013007

Literature References

PubMed DOI Target Context # Activities
15013007 10.1016/j.bmcl.2003.11.080 Coagulation factor X 2
15013007 10.1016/j.bmcl.2003.11.080 Prothrombin 1
15013007 10.1016/j.bmcl.2003.11.080 Tissue-type plasminogen activator 1
15013007 10.1016/j.bmcl.2003.11.080 Serine protease 1 1
15013007 10.1016/j.bmcl.2003.11.080 Vitamin K-dependent protein C 1
15013007 10.1016/j.bmcl.2003.11.080 Plasminogen 1
15013007 10.1016/j.bmcl.2003.11.080 Homo sapiens 1
15013007 10.1016/j.bmcl.2003.11.080 Rattus norvegicus 1
15013007 10.1016/j.bmcl.2003.11.080 Plasma kallikrein 1
19297158 10.1016/j.bmcl.2009.02.114 Rattus norvegicus 1
19297158 10.1016/j.bmcl.2009.02.114 Plasma 1
19297158 10.1016/j.bmcl.2009.02.114 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine