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Compound Detail

CHEMBL367953

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N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367953
Phase Preclinical
Structure Type MOL
InChI Key QTXVVWRWTOUXLI-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
9
PK Parameters
15
Publications
0
Known Names

Molecular Properties

484.3
MW (Da)
4.66
ALogP
5
HBA
3
HBD
107.4
PSA (Ų)
0.47
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 C23H19Cl2N5O3
MW 484.34
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.64

Activity Summary

IC50 3 meas. best 9.7
Ki 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.7 9.015 0.2 2
Coagulation factor X
CHEMBL244
 Ki 8.82 8.82 1.5 2
Plasma kallikrein
CHEMBL2000
 IC50 6.25 6.25 560.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.3 mL.min-1.kg-1 Rattus norvegicus
CL 18.3 mL.min-1.kg-1 Rattus norvegicus
F 44.0 % Rattus norvegicus
F 44.0 % Rattus norvegicus
F 44.0 % Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
Vd 13.6 L.kg-1 Rattus norvegicus
Vd 13.6 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.2 nM 9.7 In vitro inhibitory activity against coagulation factor X. 15013007
Coagulation factor X Ki = 1.5 nM 8.82 In vitro inhibitory activity against Coagulation factor X 15013007
Coagulation factor X Ki = 1.5 nM 8.82 Inhibition of factor 10a 20503967
Coagulation factor X IC50 = 4.7 nM 8.33 Inhibition of Factor 10a 19297158
Plasma kallikrein IC50 = 560.0 nM 6.25 Inhibitory activity against kallikrein 15013007

Literature References

PubMed DOI Target Context # Activities
15013007 10.1016/j.bmcl.2003.11.080 Rattus norvegicus 4
19297158 10.1016/j.bmcl.2009.02.114 Rattus norvegicus 4
15013007 10.1016/j.bmcl.2003.11.080 Coagulation factor X 2
15013007 10.1016/j.bmcl.2003.11.080 Oryctolagus cuniculus 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 Plasma kallikrein 1
19297158 10.1016/j.bmcl.2009.02.114 Coagulation factor X 1
19297158 10.1016/j.bmcl.2009.02.114 Plasma 1
20503967 10.1021/jm100146h Coagulation factor X 1
20503967 10.1021/jm100146h Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine