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Compound Detail

CHEMBL379664

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O=C(O)c1cn(CCO)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379664
Phase Preclinical
Structure Type MOL
InChI Key YZIAZOQBKIGPGH-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

375.8
MW (Da)
3.08
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.72
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 C19H15ClFNO4
MW 375.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 7.62
EC50 5 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.62 7.62 24.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.12 7.115 76.0 4
MT4
CHEMBL388
 EC50 7.12 7.12 76.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 24.2 nM 7.62 Inhibition of recombinant HIV1 integrase strand transfer activity 16509568
Human immunodeficiency virus type 1 integrase IC50 = 24.2 nM 7.62 Inhibition of HIV1 integrase strand transfer activity 18281931
Human immunodeficiency virus type 1 integrase IC50 = 24.2 nM 7.62 Inhibition of HIV1 integrase DNA strand transfer activity 18665580
Human immunodeficiency virus type 1 integrase IC50 = 24.0 nM 7.62 Inhibition of HIV1 integrase strand transfer activity 19719237
Human immunodeficiency virus type 1 integrase IC50 = 23.99 nM 7.62 Inhibition of HIV-1 integrase 20488589
Human immunodeficiency virus type 1 integrase IC50 = 24.2 nM 7.62 Inhibition of HIV-1 integrase strand transfer activity 38781921
MT4 EC50 = 76.3 nM 7.12 Antiviral activity against HIV1 3b in human MT4 cells 16509568
Human immunodeficiency virus 1 EC50 = 76.0 nM 7.12 Antiviral activity against HIV1 in MT4 cells assessed as inhibition of viral-ind... 18281931
Human immunodeficiency virus 1 EC50 = 76.3 nM 7.12 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... 18665580
Human immunodeficiency virus 1 EC50 = 76.3 nM 7.12 Antiviral activity against HIV-1 infected in human MT4 cells assessed as inhibit... 38781921
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 19719237

Literature References

PubMed DOI Target Context # Activities
16509568 10.1021/jm0600139 MT4 2
16509568 10.1021/jm0600139 Human immunodeficiency virus type 1 integrase 1
18281931 10.1021/jm070609b Human immunodeficiency virus type 1 integrase 1
18281931 10.1021/jm070609b Human immunodeficiency virus 1 1
18665580 10.1021/jm8003784 Human immunodeficiency virus 1 1
18665580 10.1021/jm8003784 MT4 1
18665580 10.1021/jm8003784 Human immunodeficiency virus type 1 integrase 1
19719237 10.1021/jm900460z Human immunodeficiency virus type 1 integrase 1
19719237 10.1021/jm900460z Human immunodeficiency virus 1 1
19719237 10.1021/jm900460z MT4 1
20488589 10.1016/j.ejmech.2010.04.030 Human immunodeficiency virus type 1 integrase 1
- 10.1007/s00044-011-9593-5 Human immunodeficiency virus type 1 integrase 1
38781921 10.1016/j.ejmech.2024.116364 Human immunodeficiency virus type 1 integrase 1
38781921 10.1016/j.ejmech.2024.116364 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine