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Compound Detail

CHEMBL240770

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O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240770
Phase Preclinical
Structure Type MOL
InChI Key FDKFHSDBIIBHOW-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.19
ALogP
4
HBA
1
HBD
49.0
PSA (Ų)
0.94
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 C15H15F2N3OS
MW 323.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.75

Activity Summary

Ki 7 meas. best 6.7
EC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.46 7.46 35.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.7 5.8533 200.0 6
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 35.0 nM 7.46 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Unchecked Ki = 400.0 nM 6.4 Inhibition of HIV1 reverse transcriptase Y1811 mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1000.0 nM 6.0 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1500.0 nM 5.82 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Inhibition of HIV1 reverse transcriptase V179D mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 10000.0 nM 5.0 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 8
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