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Compound Detail

CHEMBL258225

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CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258225
Phase Preclinical
Structure Type MOL
InChI Key PHNFOCOXXDNXLI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
1.71
ALogP
6
HBA
4
HBD
140.2
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F3N7O2
MW 449.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 9.0 nM 8.05 Binding affinity to human thrombin 18420408

Literature References

PubMed DOI Target Context # Activities
18420408 10.1016/j.bmcl.2008.03.087 ADMET 2
18420408 10.1016/j.bmcl.2008.03.087 Prothrombin 1
18420408 10.1016/j.bmcl.2008.03.087 Unchecked 1

Data from ChEMBL 36 via Core Engine