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Compound Detail

CHEMBL336441

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CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336441
Phase Preclinical
Structure Type MOL
InChI Key HIVYLOYDYNAIIV-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.06
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.72
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 C20H18N2O2
MW 318.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

Ki 6 meas. best 7.68
EC50 2 meas. best 10.57
IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 10.57 10.57 0.0 1
C8166
CHEMBL614533
 EC50 9.57 9.57 0.3 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.68 6.7833 21.0 6
C8166
CHEMBL614533
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.027 nM 10.57 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
C8166 EC50 = 0.27 nM 9.57 The compound was tested for inhibition against HIV-III B from C8 166 cell lines. 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 21.0 nM 7.68 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 44.0 nM 7.36 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 = 1200.0 nM 5.92 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
C8166 IC50 = 7200.0 nM 5.14 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