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Compound Detail

CHEMBL102174

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O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102174
Phase Preclinical
Structure Type MOL
InChI Key VWAJDWSLISCZOZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.3
MW (Da)
3.47
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.53
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 C20H17Cl2F2N5O2
MW 468.29
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.79

Activity Summary

Ki 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.36 9.36 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.44 nM 9.36 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