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Compound Detail

CHEMBL369086

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

Basic Information

ChEMBL ID CHEMBL369086
Phase Preclinical
Structure Type MOL
InChI Key MNVTXUPCTQRIEV-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

443.3
MW (Da)
4.95
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.57
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 C22H20Cl2N4O2
MW 443.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.85

Activity Summary

IC50 2 meas. best 8.4
Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.89 8.89 1.3 2
Coagulation factor X
CHEMBL244
 IC50 8.4 8.4 4.0 1
Plasma kallikrein
CHEMBL2000
 IC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.6 mL.min-1.kg-1 Rattus norvegicus
CL 20.6 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 7.5 hr Rattus norvegicus
T1/2 7.5 hr Rattus norvegicus
Vd 32.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.3 nM 8.89 Inhibitory activity against Coagulation factor X 15013007
Coagulation factor X Ki = 1.3 nM 8.89 Inhibition of factor 10a 20503967
Coagulation factor X IC50 = 4.0 nM 8.4 In vitro inhibitory activity against coagulation factor X. 15013007
Plasma kallikrein IC50 = 500.0 nM 6.3 Inhibitory activity against kallikrein 15013007

Literature References

PubMed DOI Target Context # Activities
15013007 10.1016/j.bmcl.2003.11.080 Rattus norvegicus 4
20503967 10.1021/jm100146h Rattus norvegicus 4
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 Plasma kallikrein 1
15013007 10.1016/j.bmcl.2003.11.080 Homo sapiens 1
20503967 10.1021/jm100146h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine