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Compound Detail

CHEMBL344257

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CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344257
Phase Preclinical
Structure Type MOL
InChI Key VXUNNQUNCGLNTA-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
4.50
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.70
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 C20H16FNO2
MW 321.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.59

Activity Summary

Ki 6 meas. best 7.16
EC50 2 meas. best 10.14
IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 10.14 10.14 0.1 1
C8166
CHEMBL614533
 EC50 8.96 8.96 1.1 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.16 6.43 70.0 6
CEM-SS
CHEMBL614548
 IC50 5.7 5.7 2000.0 1
C8166
CHEMBL614533
 IC50 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.072 nM 10.14 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines 10543890
C8166 EC50 = 1.1 nM 8.96 The compound was tested for inhibition against HIV-III B from C8 166 cell lines 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 70.0 nM 7.16 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 160.0 nM 6.8 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 400.0 nM 6.4 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1500.0 nM 5.82 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
CEM-SS IC50 = 2000.0 nM 5.7 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 4000.0 nM 5.4 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
C8166 IC50 = 13800.0 nM 4.86 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 CEM-SS 2
10543890 10.1021/jm990150o C8166 2
10543890 10.1021/jm990150o NSO 1
10543890 10.1021/jm990150o Daudi 1
10543890 10.1021/jm990150o NIH3T3 1
10543890 10.1021/jm990150o ADMET 1

Data from ChEMBL 36 via Core Engine