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Compound Detail

CHEMBL141371

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CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141371
Phase Preclinical
Structure Type MOL
InChI Key XOTGYWLVTZICLR-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
4.64
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.68
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 C20H15F2NO2
MW 339.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

Ki 5 meas. best 5.82
EC50 1 meas. best 9.19
IC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 3
CHEMBL612359
 EC50 9.19 9.19 0.7 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 5.82 5.57 1500.0 5
Human immunodeficiency virus 3
CHEMBL612359
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 3 EC50 = 0.65 nM 9.19 The compound was tested for inhibition against HIV-III B from C8 166 cell lines 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1500.0 nM 5.82 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1700.0 nM 5.77 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2700.0 nM 5.57 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 3000.0 nM 5.52 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 6800.0 nM 5.17 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus 3 IC50 = 7100.0 nM 5.15 The compound was tested for inhibition against HIV-III B from C8 166 cell lines 10543890

Literature References

PubMed DOI Target Context # Activities
10543890 10.1021/jm990150o Human immunodeficiency virus type 1 reverse transcriptase 6
10543890 10.1021/jm990150o Human immunodeficiency virus 3 2

Data from ChEMBL 36 via Core Engine