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Compound Detail

CHEMBL105909

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Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105909
Phase Preclinical
Structure Type MOL
InChI Key MPLIEAQNAITCJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.9
MW (Da)
2.00
ALogP
10
HBA
2
HBD
132.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClF2N9O2
MW 515.91
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.80

Activity Summary

Ki 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.24 8.24 5.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 5.8 nM 8.24 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