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Compound Detail

CHEMBL2311895

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CCN(CC)c1ccc(/C=C2\CCC(/C=N/N3CCN(c4ccc(C)cc4)CC3)=C2N2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311895
Phase Preclinical
Structure Type MOL
InChI Key VNVQYRLFJQKVAW-ACVWRGQXSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

513.7
MW (Da)
5.41
ALogP
6
HBA
0
HBD
34.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H43N5O
MW 513.73
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.25

Activity Summary

EC50 1 meas. best 5.48
IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Unchecked IC50 = 46000.0 nM 4.34 Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... 23306052

Literature References

PubMed DOI Target Context # Activities
23306052 10.1016/j.bmc.2012.12.012 Unchecked 1
23306052 10.1016/j.bmc.2012.12.012 HCT-116 1

Data from ChEMBL 36 via Core Engine