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Compound Detail

CHEMBL103197

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O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103197
Phase Preclinical
Structure Type MOL
InChI Key ZVYXNXBCWFJVEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
0.98
ALogP
9
HBA
2
HBD
133.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N8O3
MW 482.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.14 8.14 7.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 7.2 nM 8.14 Inhibitory potency against human thrombin 15163182

Literature References

PubMed DOI Target Context # Activities
15163182 10.1021/jm030303e Prothrombin 1
15163182 10.1021/jm030303e NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine