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Compound Detail

CHEMBL1162109

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CC(C)NC[C@@H](O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1

Basic Information

ChEMBL ID CHEMBL1162109
Phase Preclinical
Structure Type MOL
InChI Key CZELXTIDAORWAB-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.95
ALogP
5
HBA
2
HBD
55.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O
MW 400.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor V
CHEMBL3618
IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor V IC50 = 3800.0 nM 5.42 Inhibition of factor 5a-mediated prothrombin activation in human plasma by proth... 17646652

Literature References

PubMed DOI Target Context # Activities
17646652 10.1073/pnas.0701051104 Coagulation factor V 4
17646652 10.1073/pnas.0701051104 Coagulation factor X 2

Data from ChEMBL 36 via Core Engine