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Compound Detail

CHEMBL2311898

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

Basic Information

ChEMBL ID CHEMBL2311898
Phase Preclinical
Structure Type MOL
InChI Key XQJUERHROBAWIT-LOSWNTLOSA-M
Parent Compound CHEMBL2365875
Active Moiety CHEMBL2365875
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
7.80
ALogP
3
HBA
0
HBD
41.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H28BrN2OP
MW 579.48
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.22

Activity Summary

EC50 1 meas. best 6.3
IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 500.0 nM 6.3 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Unchecked IC50 = 12000.0 nM 4.92 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 Human immunodeficiency virus type 1 integrase 2
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