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Compound Detail

CHEMBL373270

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NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373270
Phase Preclinical
Structure Type MOL
InChI Key RDFPXWXNOYMTTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
2.89
ALogP
5
HBA
3
HBD
107.0
PSA (Ų)
0.34
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 C22H22ClF2N5O2
MW 461.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.4 9.4 0.4 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 820.0 nM Canis lupus familiaris
T1/2 1.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.4 nM 9.4 Binding affinity against thrombin in human plasma 15911253

Literature References

PubMed DOI Target Context # Activities
15911253 10.1016/j.bmcl.2005.03.110 ADMET 2
15911253 10.1016/j.bmcl.2005.03.110 Prothrombin 1
15911253 10.1016/j.bmcl.2005.03.110 Tissue factor 1

Data from ChEMBL 36 via Core Engine