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Compound Detail

CHEMBL513189

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CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513189
Phase Preclinical
Structure Type MOL
InChI Key RJWBOLLTMJMYNV-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.63
ALogP
5
HBA
1
HBD
90.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN3O4S
MW 415.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

EC50 12 meas. best 9.15
IC50 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.15 8.2918 0.7 11
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.77 8.77 1.7 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.55 7.55 28.0 1
Unchecked
CHEMBL612545
 IC50 7.55 7.55 28.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.667 mL.min-1.kg-1 Rattus norvegicus
CL 6.667 mL.min-1.kg-1 Canis lupus familiaris
F 15.0 % Rattus norvegicus
F 45.0 % Canis lupus familiaris
T1/2 1.1 hr Rattus norvegicus
T1/2 7.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV1 3B infected in human MT-4 cells by two fold dilu... 19104010
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 infected in SupT1 cells assessed as accumulation... 19104010
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Antiviral activity against 0.001 MOI HIV1 BAL infected in human T lymphocyte cel... 19104010
Human immunodeficiency virus 1 EC50 = 1.7 nM 8.77 Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c... 19285389
NON-PROTEIN TARGET EC50 = 1.7 nM 8.77 Antiviral activity against HIV assessed as inhibition of integrase 26509831
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Antiviral activity against HIV1 3B infected in human MT-2 cells by two fold dilu... 19104010
Human immunodeficiency virus 1 EC50 = 11.4 nM 7.94 Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c... 19285389
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against 0.01 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV1 3B infected in human MT-2 cells by two fold dilu... 19104010
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against 0.001 MOI HIV1 BAL infected in human T lymphocyte cel... 19104010
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Antiviral activity against 0.02 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010
Unchecked IC50 = 28.0 nM 7.55 Inhibition of HIV integrase strand transfer activity 19285389
Human immunodeficiency virus type 1 integrase IC50 = 28.0 nM 7.55 Inhibition of HIV1 integrase strand transfer activity 19104010
Unchecked IC50 = 28.0 nM 7.55 Inhibition of HIV Integrase 26509831
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against 0.04 MOI HIV1 3B infected in human MT-2 cells by two ... 19104010

Literature References

PubMed DOI Target Context # Activities
19104010 10.1128/aac.00984-08 Human immunodeficiency virus 1 44
19285389 10.1016/j.bmcl.2009.02.092 Human immunodeficiency virus 1 3
19285389 10.1016/j.bmcl.2009.02.092 Rattus norvegicus 3
19285389 10.1016/j.bmcl.2009.02.092 Canis familiaris 3
19104010 10.1128/aac.00984-08 Unchecked 3
19104010 10.1128/aac.00984-08 ADMET 2
19285389 10.1016/j.bmcl.2009.02.092 Unchecked 1
19104010 10.1128/aac.00984-08 MT2 1
19104010 10.1128/aac.00984-08 Human immunodeficiency virus type 1 integrase 1
19104010 10.1128/aac.00984-08 MT4 1
26509831 10.1021/acs.jmedchem.5b00497 Unchecked 1
26509831 10.1021/acs.jmedchem.5b00497 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine