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Compound Detail

CHEMBL2311878

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O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311878
Phase Preclinical
Structure Type MOL
InChI Key LEVUGJCIFKFWLI-ZMOGYAJESA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

536.2
MW (Da)
4.38
ALogP
4
HBA
2
HBD
78.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17Br2N2O3P
MW 536.16
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

EC50 4 meas. best 6.1
IC50 4 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.1 6.1 800.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.09 6.09 804.0 1
Streptococcus
CHEMBL612313
 EC50 5.63 5.63 2318.0 1
HCT-116
CHEMBL394
 EC50 5.48 5.48 3300.0 1
Aminopeptidase N
CHEMBL4117
 IC50 4.91 4.91 12360.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 804.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 2318.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
HCT-116 EC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Aminopeptidase N IC50 = 12360.0 nM 4.91 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... 23306052
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P... 23306052
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-l... 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