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Compound Detail

CHEMBL186820

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O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186820
Phase Preclinical
Structure Type MOL
InChI Key ANSRLQBLINBKAG-YVLHZVERSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.24
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO4
MW 321.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

IC50 5 meas. best 7.7
EC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.7 6.244 20.0 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.7 4.7 19920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 In vitro concentration required to inhibit the overall HIV-1 integrase strand tr... 16250669
Human immunodeficiency virus type 1 integrase IC50 = 30.0 nM 7.52 In vitro concentration required to inhibit the HIV-1 integrase strand transfer 16250669
Human immunodeficiency virus type 1 integrase IC50 = 1000.0 nM 6.0 Inhibitory concentration against HIV-1 integrase mediated strand transfer reacti... 15456274
Human immunodeficiency virus type 1 integrase IC50 = 8280.0 nM 5.08 In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfe... 16250669
Human immunodeficiency virus type 1 integrase IC50 = 12000.0 nM 4.92 Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction 15456274
Human immunodeficiency virus 1 EC50 = 19920.0 nM 4.7 Effective concentration required to reduce HIV-1-induced cytopathic effect in MT... 16250669

Literature References

PubMed DOI Target Context # Activities
15456274 10.1021/jm049944f Human immunodeficiency virus type 1 integrase 3
16250669 10.1021/jm050549e Human immunodeficiency virus type 1 integrase 3
16250669 10.1021/jm050549e MT4 2
15456274 10.1021/jm049944f CEM-SS 1
15456274 10.1021/jm049944f Human immunodeficiency virus 1 1
16250669 10.1021/jm050549e Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine