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Compound Detail

CHEMBL511557

BUCHAPINE
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C=CC(C)(C)C1(CC=C(C)C)C(=O)Nc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511557
Name BUCHAPINE
Phase Preclinical
Structure Type MOL
InChI Key LAXFAGHIJVQGNK-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.38
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO2
MW 297.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.85

Activity Summary

IC50 5 meas. best 5.52
EC50 3 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.03 6.03 940.0 3
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.52 5.03 2990.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.0 4.96 10000.0 2
CEM-SS
CHEMBL614548
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 940.0 nM 6.03 Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... 11430019
Human immunodeficiency virus 1 EC50 = 940.0 nM 6.03 Antiviral activity against HIV1 infected in CEM-SS cells assessed as virus-induc... 8778237
Human immunodeficiency virus 1 EC50 = 940.0 nM 6.03 Antiviral activity against HIV-1 infected in human CEM-SS cells assessed as redu... 33609889
Human immunodeficiency virus 1 IC50 = 2990.0 nM 5.52 Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected human C... 20350812
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10000.0 nM 5.0 Inhibition of HIV1 reverse transcriptase 11430019
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 12000.0 nM 4.92 Inhibition of HIV1 reverse transcriptase 8778237
Human immunodeficiency virus 1 IC50 = 29000.0 nM 4.54 Antiviral activity against HIV1 infected in CEM-SS cells assessed as virus-induc... 8778237
CEM-SS IC50 = 29000.0 nM 4.54 Cytotoxicity against human CEM-SS cells assessed as inhibition of cell growth 33609889

Literature References

PubMed DOI Target Context # Activities
8778237 10.1021/np960250m Human immunodeficiency virus 1 2
20350812 10.1016/j.bmc.2010.03.015 Human immunodeficiency virus 1 2
11430019 10.1021/np0003995 Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 ADMET 1
11430019 10.1021/np0003995 Human immunodeficiency virus type 1 reverse transcriptase 1
8778237 10.1021/np960250m Human immunodeficiency virus type 1 reverse transcriptase 1
20350812 10.1016/j.bmc.2010.03.015 CCRF-CEM 1
20350812 10.1016/j.bmc.2010.03.015 ADMET 1
33609889 10.1016/j.ejmech.2021.113220 Human immunodeficiency virus 1 1
33609889 10.1016/j.ejmech.2021.113220 CEM-SS 1

Data from ChEMBL 36 via Core Engine