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Compound Detail

CHEMBL599379

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COC1(c2cc(F)cc(OCC3=NN(c4ccccc4)C(c4ccccc4)C3)c2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599379
Phase Preclinical
Structure Type MOL
InChI Key AQRPBUXKJWJPGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.86
ALogP
5
HBA
0
HBD
43.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29FN2O3
MW 460.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 570.0 nM 6.24 Inhibition of potato tuber 5LOX by polarographic method 20045317

Literature References

PubMed DOI Target Context # Activities
20045317 10.1016/j.bmcl.2009.12.047 Unchecked 1

Data from ChEMBL 36 via Core Engine