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Compound Detail

CHEMBL142106

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O=C(Cn1c(C(F)(F)F)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142106
Phase Preclinical
Structure Type MOL
InChI Key CLQPHNFKBGGRQB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
2.71
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.48
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 C20H16F6N6O2
MW 486.38
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.59

Activity Summary

Ki 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 44.0 nM 7.36 Inhibitory constant against thrombin (IIa) 12570369

Literature References

PubMed DOI Target Context # Activities
12570369 10.1021/jm020311f Prothrombin 1
12570369 10.1021/jm020311f Serine protease 1 1

Data from ChEMBL 36 via Core Engine