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Compound Detail

CHEMBL245678

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CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245678
Phase Preclinical
Structure Type MOL
InChI Key ARPFWVKYXJZULB-DLBZAZTESA-N
3
Targets
9
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
3.74
ALogP
5
HBA
3
HBD
90.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN5O2S
MW 472.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.8 7.7317 16.0 6
Rattus norvegicus
CHEMBL376
 IC50 7.8 7.8 16.0 1
Prothrombin
CHEMBL204
 IC50 5.58 5.465 2600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 170.0 ng.hr.mL-1 Macaca mulatta
CL 97.2 mL.min-1.kg-1 Homo sapiens
CL 17.7 mL.min-1.kg-1 Macaca mulatta
F 6.1 % Macaca mulatta
F 6.1 % Macaca mulatta
F 6.1 % Macaca mulatta
T1/2 0.107 hr Homo sapiens
T1/2 1.4 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 16.0 nM 7.8 Inhibition of human factor 10a after 10 seconds 17555959
Coagulation factor X IC50 = 16.0 nM 7.8 Inhibition of human factor 10a 18039572
Coagulation factor X IC50 = 16.0 nM 7.8 Inhibition of human factor 10a 18675545
Rattus norvegicus IC50 = 16.0 nM 7.8 Inhibition of factor 10a in plasma of po dosed Wistar rat 18675545
Coagulation factor X IC50 = 16.0 nM 7.8 Inhibition of human factor 10a 19128974
Coagulation factor X IC50 = 16.0 nM 7.8 Inhibition of factor 10a 20503967
Coagulation factor X IC50 = 41.0 nM 7.39 Inhibition of human factor 10a after 10 seconds 17555959
Prothrombin IC50 = 2600.0 nM 5.58 Inhibition of human factor 2a after 10 seconds 17555959
Prothrombin IC50 = 4500.0 nM 5.35 Inhibition of human factor 2a after 10 seconds 17555959

Literature References

PubMed DOI Target Context # Activities
17555959 10.1016/j.bmcl.2007.05.068 Rattus norvegicus 16
19128974 10.1016/j.bmc.2008.12.037 Rhesus monkey 5
17555959 10.1016/j.bmcl.2007.05.068 Plasma 4
18675545 10.1016/j.bmcl.2008.07.031 Plasma 2
20503967 10.1021/jm100146h Liver microsomes 2
18675545 10.1016/j.bmcl.2008.07.031 Rattus norvegicus 2
17555959 10.1016/j.bmcl.2007.05.068 Coagulation factor X 2
18039572 10.1016/j.bmcl.2007.11.037 Liver microsomes 2
17555959 10.1016/j.bmcl.2007.05.068 Prothrombin 2
18675545 10.1016/j.bmcl.2008.07.031 Rhesus monkey 1
18675545 10.1016/j.bmcl.2008.07.031 Coagulation factor X 1
18039572 10.1016/j.bmcl.2007.11.037 Plasma 1
18675545 10.1016/j.bmcl.2008.07.031 Liver microsomes 1
18039572 10.1016/j.bmcl.2007.11.037 Coagulation factor X 1
19128974 10.1016/j.bmc.2008.12.037 Plasma 1
19128974 10.1016/j.bmc.2008.12.037 Coagulation factor X 1
19128974 10.1016/j.bmc.2008.12.037 Unchecked 1
19128974 10.1016/j.bmc.2008.12.037 No relevant target 1
18039572 10.1016/j.bmcl.2007.11.037 No relevant target 1
19128974 10.1016/j.bmc.2008.12.037 Liver microsomes 1

Data from ChEMBL 36 via Core Engine