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Compound Detail

CHEMBL369681

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C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369681
Phase Preclinical
Structure Type MOL
InChI Key ZZWYWUIPVCUVLM-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
4.27
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.36
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 C23H22Cl2N6O2
MW 485.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 9.15
Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.7 9.7 0.2 1
Coagulation factor X
CHEMBL244
 IC50 9.15 9.15 0.7 1
Plasma kallikrein
CHEMBL2000
 IC50 6.1 6.1 790.0 1

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.2 nM 9.7 In vitro inhibitory activity against Coagulation factor X 15013007
Coagulation factor X IC50 = 0.7 nM 9.15 In vitro inhibitory activity against coagulation factor X. 15013007
Plasma kallikrein IC50 = 790.0 nM 6.1 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