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Compound Detail

CHEMBL254620

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Cc1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12

Basic Information

ChEMBL ID CHEMBL254620
Phase Preclinical
Structure Type MOL
InChI Key SWOFOUGTEKMASG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
5.52
ALogP
6
HBA
1
HBD
90.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F2N5O2
MW 473.48
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 26.0 nM 7.58 Inhibition of human factor 10a 18159923

Literature References

PubMed DOI Target Context # Activities
18159923 10.1021/jm701217r Unchecked 1
18159923 10.1021/jm701217r Coagulation factor X 1
18159923 10.1021/jm701217r Trypsin 1

Data from ChEMBL 36 via Core Engine