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Compound Detail

CHEMBL102400

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O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102400
Phase Preclinical
Structure Type MOL
InChI Key UNSWJELYNVXEDB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.9
MW (Da)
1.18
ALogP
11
HBA
2
HBD
145.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF2N10O2
MW 502.87
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.12

Activity Summary

Ki 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.14 nM 9.85 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