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Compound Detail

CHEMBL296589

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Cc1cccc(N2C(=O)CSC2c2c(F)cccc2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296589
Phase Preclinical
Structure Type MOL
InChI Key KBYHDUINZBMDDJ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.45
ALogP
3
HBA
0
HBD
33.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F2N2OS
MW 306.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.50

Activity Summary

EC50 7 meas. best 7.09
IC50 3 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.09 6.2 82.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.09 7.09 82.0 1
MT4
CHEMBL388
 EC50 7.09 7.09 82.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.54 5.54 2900.0 1
MT4
CHEMBL388
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 82.0 nM 7.09 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
MT4 EC50 = 82.0 nM 7.09 Anti-HIV activity to reduce HIV-1-induced cytopathic effect by 50% in MT-4 cells... 11425562
Human immunodeficiency virus 1 IC50 = 82.0 nM 7.09 Antiviral activity against wild type HIV1 3B infected in human MT4 cells using [... 31401538
Human immunodeficiency virus 1 EC50 = 117.0 nM 6.93 Anti-HIV-1 activity against mutant HIV-1 strain (HIV-1IIIB) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Anti-HIV-1 activity against mutant HIV-1 strain (138Glu-Lys) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 750.0 nM 6.12 Anti-HIV-1 activity against mutant HIV-1 strain (100Leu-Ile) in CEM cells 12431069
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2900.0 nM 5.54 HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template... 12431069
MT4 IC50 = 2900.0 nM 5.54 Compound was evaluated for the inhibition of replication of HIV-1 IIIB or HIV-2 ... 11425562
Human immunodeficiency virus 1 EC50 = 35900.0 nM 4.45 Anti-HIV-1 activity against mutant HIV-1 strain (103Lys-Asn) in CEM cells 12431069

Literature References

PubMed DOI Target Context # Activities
12431069 10.1021/jm020977+ Human immunodeficiency virus 1 11
11425562 10.1016/s0960-894x(01)00304-3 MT4 4
12431069 10.1021/jm020977+ Human immunodeficiency virus type 1 reverse transcriptase 1
12431069 10.1021/jm020977+ Unchecked 1
11425562 10.1016/s0960-894x(01)00304-3 Unchecked 1
18687505 10.1016/j.ejmech.2008.05.036 Human immunodeficiency virus 1
31401538 10.1016/j.ejmech.2019.111566 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine