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Compound Detail

CHEMBL21506

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CCN(C)C(=N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21506
Phase Preclinical
Structure Type MOL
InChI Key WPPWOKUFDGHMQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
5.14
ALogP
4
HBA
2
HBD
74.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F2N5O
MW 447.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 22.0 nM 7.66 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