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Compound Detail

CHEMBL130067

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N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCCCO)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130067
Phase Preclinical
Structure Type MOL
InChI Key UCXIDRXUYGEBNH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

511.0
MW (Da)
3.13
ALogP
7
HBA
5
HBD
146.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31ClN6O3
MW 511.03
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor VII/tissue factor
CHEMBL2095194
 IC50 6.33 6.33 470.0 1
Prothrombin
CHEMBL204
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor VII/tissue factor IC50 = 470.0 nM 6.33 Inhibitory activity against tissue coagulation factor VII complex was determined... 12954058
Prothrombin IC50 = 10000.0 nM 5.0 Inhibitory activity against thrombin (IIa) was determined 12954058

Literature References

PubMed DOI Target Context # Activities
12954058 10.1021/jm030131l Coagulation factor VII/tissue factor 1
12954058 10.1021/jm030131l Prothrombin 1

Data from ChEMBL 36 via Core Engine