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Compound Detail

CHEMBL236161

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Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236161
Phase Preclinical
Structure Type MOL
InChI Key UBGUQYHIHIWAKK-UHFFFAOYSA-N
4
Targets
29
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.54
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.82
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 C18H20F2N2OS
MW 350.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.06

Activity Summary

EC50 17 meas. best 9.0
Ki 7 meas. best 8.3
IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 7.5614 1.0 14
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.3 7.675 5.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 8.3 6.8483 5.0 6
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.3 8.3 5.0 1
MT4
CHEMBL388
 EC50 8.22 7.58 6.0 3
Unchecked
CHEMBL612545
 Ki 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 Antiviral activity against HIV1 19112024
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.0 nM 8.3 Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase act... 14761194
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.0 nM 8.3 Inhibitory activity against HIV-1 recombinant reverse transcriptase. 11472208
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5.0 nM 8.3 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
MT4 EC50 = 6.0 nM 8.22 Effective dose required to achieve protection of MT-4 cells from HIV-1 induced c... 14761194
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8.0 nM 8.1 Inhibitory activity against HIV-1 recombinant reverse transcriptase. 11472208
MT4 EC50 = 15.0 nM 7.82 Effective dose required to achieve protection of MT-4 cells from wild type IIIB ... 14761194
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
Human immunodeficiency virus 1 EC50 = 97.0 nM 7.01 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
MT4 EC50 = 200.0 nM 6.7 Effective dose required to achieve protection of MT-4 cells from Y181C HIV-1 ind... 14761194

Literature References

PubMed DOI Target Context # Activities
16250634 10.1021/jm0507330 A-375 16
17910429 10.1021/jm070811e Unchecked 11
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 9
11472208 10.1021/jm010853h MT4 6
24933420 10.1021/jm500284x Human immunodeficiency virus 1 6
17910429 10.1021/jm070811e Human immunodeficiency virus type 1 reverse transcriptase 6
11472208 10.1021/jm010853h Human immunodeficiency virus 1 6
17910429 10.1021/jm070811e Human immunodeficiency virus 1 5
14761194 10.1021/jm0309856 MT4 4
24933420 10.1021/jm500284x Unchecked 4
24933420 10.1021/jm500284x Human immunodeficiency virus type 1 reverse transcriptase 4
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus type 1 reverse transcriptase 4
11472208 10.1021/jm010853h Human immunodeficiency virus type 1 reverse transcriptase 3
30525601 10.1021/acs.jmedchem.8b01238 Unchecked 3
14761194 10.1021/jm0309856 Unchecked 2
17910429 10.1021/jm070811e MT4 1
14761194 10.1021/jm0309856 Human immunodeficiency virus type 1 reverse transcriptase 1
17918923 10.1021/jm070683u MT2 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
24933420 10.1021/jm500284x MT4 1

Data from ChEMBL 36 via Core Engine