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Compound Detail

CHEMBL235710

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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235710
Phase Preclinical
Structure Type MOL
InChI Key FDHXDGIWUSXLEQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.17
ALogP
6
HBA
1
HBD
110.8
PSA (Ų)
0.66
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 C23H23N5O4
MW 433.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

Ki 3 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 9.27 9.27 0.5 1
Coagulation factor X
CHEMBL5062
 Ki 8.59 8.59 2.6 1
Prothrombin
CHEMBL204
 Ki 5.6 5.6 2520.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.67 mL.min-1.kg-1 Canis lupus familiaris
F 56.0 % Canis lupus familiaris
T1/2 0.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.54 nM 9.27 Binding affinity to human F10a 17914785
Coagulation factor X Ki = 2.6 nM 8.59 Binding affinity to rabbit F10a 17914785
Prothrombin Ki = 2520.0 nM 5.6 Inhibition of human thrombin 17914785

Literature References

PubMed DOI Target Context # Activities
17914785 10.1021/jm070245n Canis familiaris 4
17914785 10.1021/jm070245n Coagulation factor X 2
17914785 10.1021/jm070245n ADMET 2
17914785 10.1021/jm070245n Plasma 2
17914785 10.1021/jm070245n Prothrombin 1
17914785 10.1021/jm070245n Caco-2 1
17914785 10.1021/jm070245n Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine