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Compound Detail

CHEMBL239064

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Cc1c(C(C)c2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239064
Phase Preclinical
Structure Type MOL
InChI Key ZUVVXYGGMSOHJK-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.06
ALogP
4
HBA
1
HBD
49.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F2N3OS
MW 351.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.41

Activity Summary

Ki 6 meas. best 7.7
EC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 7.048 3.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.7 6.3567 20.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase V179D mutant 17910429
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 60.0 nM 7.22 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 860.0 nM 6.07 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 1240.0 nM 5.91 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 4000.0 nM 5.4 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 10000.0 nM 5.0 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 11
17910429 10.1021/jm070811e Human immunodeficiency virus type 1 reverse transcriptase 6
17910429 10.1021/jm070811e Human immunodeficiency virus 1 5
17910429 10.1021/jm070811e MT4 1

Data from ChEMBL 36 via Core Engine