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Compound Detail

CHEMBL2311899

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COC(=O)c1ccc(/N=N/c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311899
Phase Preclinical
Structure Type MOL
InChI Key JKTMOHOVUFTHLN-GGTLNOMSSA-M
Parent Compound CHEMBL2365841
Active Moiety CHEMBL2365841
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
6.51
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H26BrN2O2P
MW 581.45
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

EC50 1 meas. best 6.4
IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 400.0 nM 6.4 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Unchecked IC50 = 36000.0 nM 4.44 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