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Compound Detail

CHEMBL102511

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O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102511
Phase Preclinical
Structure Type MOL
InChI Key HVWKPDRACAPPCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

501.9
MW (Da)
1.99
ALogP
9
HBA
3
HBD
143.4
PSA (Ų)
0.32
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 C21H18ClF2N9O2
MW 501.89
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.71

Activity Summary

Ki 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.03 6.03 940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 940.0 nM 6.03 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