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Compound Detail

CHEMBL468792

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CNCC1(c2ccc(N3CCc4c(C(N)=O)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468792
Phase Preclinical
Structure Type MOL
InChI Key GXFDTYKWAIFLIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.43
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O3
MW 445.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.26 10.26 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.055 nM 10.26 Binding affinity to human coagulation factor 10a 19046881

Literature References

PubMed DOI Target Context # Activities
19046881 10.1016/j.bmcl.2008.11.049 Coagulation factor X 1
19046881 10.1016/j.bmcl.2008.11.049 Plasma 1
19046881 10.1016/j.bmcl.2008.11.049 Caco-2 1

Data from ChEMBL 36 via Core Engine