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Compound Detail

CHEMBL471725

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CN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471725
Phase Preclinical
Structure Type MOL
InChI Key PPHVBIYZGFXZSA-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
11
PK Parameters
10
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
4.13
ALogP
4
HBA
3
HBD
98.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN5O2
MW 421.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 8.52
Ki 2 meas. best 10.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.36 9.605 0.0 2
Coagulation factor X
CHEMBL244
 IC50 8.52 8.52 3.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 16.8 mL.min-1.kg-1 Rattus norvegicus
CL 45.7 mL.min-1.kg-1 Canis lupus familiaris
F 31.0 % Rattus norvegicus
F 69.0 % Canis lupus familiaris
F 31.0 % Rattus norvegicus
F 31.0 % Rattus norvegicus
F 69.0 % Canis lupus familiaris
T1/2 3.5 hr Canis lupus familiaris
T1/2 4.3 hr Rattus norvegicus
Vd 6.3 L.kg-1 Rattus norvegicus
Vd 13.7 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.044 nM 10.36 Inhibition of factor 10a 20503967
Coagulation factor X Ki = 1.4 nM 8.85 Inhibition of Factor 10a 19297154
Coagulation factor X IC50 = 3.0 nM 8.52 Inhibition of Factor 10a 19297158
Coagulation factor X IC50 = 3.0 nM 8.52 Inhibition of Factor 10a 19297154

Literature References

PubMed DOI Target Context # Activities
19297158 10.1016/j.bmcl.2009.02.114 Canis familiaris 4
19297158 10.1016/j.bmcl.2009.02.114 Rattus norvegicus 4
19297158 10.1016/j.bmcl.2009.02.114 Plasma 2
19297154 10.1016/j.bmcl.2009.02.111 Coagulation factor X 2
19297158 10.1016/j.bmcl.2009.02.114 Coagulation factor X 1
19297154 10.1016/j.bmcl.2009.02.111 Plasma 1
19297154 10.1016/j.bmcl.2009.02.111 Rattus norvegicus 1
20503967 10.1021/jm100146h Coagulation factor X 1
20503967 10.1021/jm100146h Rattus norvegicus 1
20503967 10.1021/jm100146h Canis familiaris 1

Data from ChEMBL 36 via Core Engine