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Compound Detail

CHEMBL4215577

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CC(C)NC1=CC(=O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215577
Phase Preclinical
Structure Type MOL
InChI Key AMMVTBYUYICSEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.46
ALogP
5
HBA
4
HBD
125.1
PSA (Ų)
0.29
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 C25H26N4O3
MW 430.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor VII/tissue factor
CHEMBL2095194
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor VII/tissue factor IC50 = 2800.0 nM 5.55 Inhibition of recombinant human soluble tissue factor (1 to 219 residues) expres... 29407959

Literature References

PubMed DOI Target Context # Activities
29407959 10.1016/j.ejmech.2018.01.067 Prothrombin 1
29407959 10.1016/j.ejmech.2018.01.067 Coagulation factor X 1
29407959 10.1016/j.ejmech.2018.01.067 Coagulation factor VII/tissue factor 1

Data from ChEMBL 36 via Core Engine