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Compound Detail

CHEMBL139124

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CCOC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139124
Phase Preclinical
Structure Type MOL
InChI Key ZZFOEWPFUKAQPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
1.71
ALogP
7
HBA
5
HBD
176.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O4
MW 436.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.55

Activity Summary

Ki 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 94.0 nM 7.03 Binding affinity against human coagulation factor X 11087565

Literature References

PubMed DOI Target Context # Activities
11087565 10.1021/jm000113t Coagulation factor X 1

Data from ChEMBL 36 via Core Engine