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Compound Detail

CHEMBL20396

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Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2F)n(-c2cc3ccccc3cc2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20396
Phase Preclinical
Structure Type MOL
InChI Key SMKFXKBPJKPLJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.15
ALogP
4
HBA
3
HBD
96.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F2N5O
MW 405.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.11 6.11 777.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 777.0 nM 6.11 In vitro inhibitory activity against human coagulation factor X 14980671

Literature References

PubMed DOI Target Context # Activities
14980671 10.1016/j.bmcl.2003.12.054 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine