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Compound Detail

CHEMBL329653

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CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329653
Phase Preclinical
Structure Type MOL
InChI Key NDEBJOYSLDGPCZ-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.36
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 C20H17NO2
MW 303.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.15

Activity Summary

IC50 9 meas. best 6.6
Ki 4 meas. best 6.72
EC50 3 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 9.33 9.33 0.5 1
C8166
CHEMBL614533
 EC50 9.1 9.1 0.8 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.72 5.84 190.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.6 6.6 250.0 1
ADMET
CHEMBL612558
 EC50 6.33 6.33 470.0 1
MT4
CHEMBL388
 IC50 5.54 5.5 2900.0 3
CEM-SS
CHEMBL614548
 IC50 5.31 5.2 4900.0 3
C8166
CHEMBL614533
 IC50 5.0 5.0 10000.0 1
Adenosine kinase
CHEMBL3589
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.47 nM 9.33 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
C8166 EC50 = 0.8 nM 9.1 The compound was tested for inhibition against HIV-III B from C8 166 cell lines. 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 190.0 nM 6.72 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Compound was tested for Inhibition of HIV-1 RT activity. 8709096
ADMET EC50 = 470.0 nM 6.33 Effective concentration against 50% survival of HIV -1 infected cells relative t... 8709096
Human immunodeficiency virus type 1 reverse transcriptase Ki = 750.0 nM 6.12 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
MT4 IC50 = 2900.0 nM 5.54 IC50 value determined from the inhibition of HIV strain HIV-1 (6R), activity tes... 8709096
MT4 IC50 = 3300.0 nM 5.48 IC50 value determined from the inhibition of HIV strain AZT-sensitive activity t... 8709096
MT4 IC50 = 3310.0 nM 5.48 IC50 value determined from the inhibition of HIV strain HIV-1(IIIB), activity te... 8709096
Human immunodeficiency virus type 1 reverse transcriptase Ki = 3900.0 nM 5.41 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
CEM-SS IC50 = 4900.0 nM 5.31 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
CEM-SS IC50 = 4900.0 nM 5.31 Cytotoxic concentration against 50% survival of uninfected untreated control CEM... 8709096
Human immunodeficiency virus type 1 reverse transcriptase Ki = 7700.0 nM 5.11 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
C8166 IC50 = 10000.0 nM 5.0 The compound was tested for inhibition against HIV-III B from C8 166 cell lines. 10543890
CEM-SS IC50 = 10400.0 nM 4.98 IC50 value determined from the inhibition of HIV strain HIV-1 RF, activity teste... 8709096
Adenosine kinase IC50 = 85000.0 nM 4.07 Inhibition of human adenosine kinase 21319802

Literature References

PubMed DOI Target Context # Activities
10543890 10.1021/jm990150o Human immunodeficiency virus type 1 reverse transcriptase 6
8709096 10.1021/jm950702c MT4 6
8709096 10.1021/jm950702c Unchecked 5
8709096 10.1021/jm950702c Human immunodeficiency virus 1 4
8709096 10.1021/jm950702c CEM-SS 3
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
8709096 10.1021/jm950702c Human immunodeficiency virus type 1 reverse transcriptase 1
8709096 10.1021/jm950702c ADMET 1
8709096 10.1021/jm950702c Human immunodeficiency virus 2 1
21319802 10.1021/jm101438u Adenosine kinase 1

Data from ChEMBL 36 via Core Engine