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Compound Detail

CHEMBL408699

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COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408699
Phase Preclinical
Structure Type MOL
InChI Key JUZYLCPPVHEVSV-IBGZPJMESA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
4.28
ALogP
5
HBA
2
HBD
88.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClFNO5
MW 447.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.44

Activity Summary

EC50 11 meas. best 9.77
IC50 4 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.77 8.336 0.2 10
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.14 7.055 7.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.17 nM 9.77 Antiviral activity against HIV1 3B infected in human MT-4 cells by two fold dilu... 19104010
Human immunodeficiency virus 1 EC50 = 0.2 nM 9.7 Antiviral activity against 0.001 MOI HIV1 BAL infected in human T lymphocyte cel... 19104010
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 infected in SupT1 cells assessed as accumulation... 19104010
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 3B infected in human MT-2 cells by two fold dilu... 19104010
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 in MT4 cells assessed as inhibition of viral-ind... 18281931
Human immunodeficiency virus type 1 integrase IC50 = 7.2 nM 8.14 Inhibition of HIV1 integrase strand transfer activity 18281931
Human immunodeficiency virus type 1 integrase IC50 = 14.45 nM 7.84 Inhibition of HIV-1 integrase 20488589
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against 0.001 MOI HIV1 BAL infected in human T lymphocyte cel... 19104010
Human immunodeficiency virus 1 EC50 = 24.0 nM 7.62 Antiviral activity against HIV1 3B infected in human MT-2 cells by two fold dilu... 19104010
Human immunodeficiency virus type 1 integrase IC50 = 40.0 nM 7.4 Inhibition of HIV1 integrase strand transfer activity 19104010
Human immunodeficiency virus 1 EC50 = 83.0 nM 7.08 Antiviral activity against 0.01 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010
Human immunodeficiency virus 1 EC50 = 121.0 nM 6.92 Antiviral activity against 0.02 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010
Human immunodeficiency virus 1 EC50 = 207.0 nM 6.68 Antiviral activity against 0.04 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010
Human immunodeficiency virus type 1 integrase IC50 = 14400.0 nM 4.84 Inhibition of HIV1 integrase strand transfer activity 19719237

Literature References

PubMed DOI Target Context # Activities
19104010 10.1128/aac.00984-08 Human immunodeficiency virus 1 44
19104010 10.1128/aac.00984-08 Unchecked 3
19104010 10.1128/aac.00984-08 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
18281931 10.1021/jm070609b Human immunodeficiency virus type 1 integrase 1
18281931 10.1021/jm070609b Human immunodeficiency virus 1 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
19104010 10.1128/aac.00984-08 MT4 1
19104010 10.1128/aac.00984-08 MT2 1
19104010 10.1128/aac.00984-08 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine