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

CHEMBL176671

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
CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176671
Phase Preclinical
Structure Type MOL
InChI Key XPKNJXWMMWULIE-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
4.46
ALogP
5
HBA
3
HBD
86.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21Cl2N5O2
MW 458.35
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 9.05
Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.52 9.52 0.3 1
Coagulation factor X
CHEMBL244
 IC50 9.05 9.05 0.9 1
Plasma kallikrein
CHEMBL2000
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 4.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.3 nM 9.52 Inhibitory activity against Coagulation factor X 15013007
Coagulation factor X IC50 = 0.9 nM 9.05 In vitro inhibitory activity against coagulation factor X. 15013007
Plasma kallikrein IC50 = 640.0 nM 6.19 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

Data from ChEMBL 36 via Core Engine