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Compound Detail

CHEMBL550937

BETA-THUJAPLICINOL
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CC(C)c1ccc(O)c(=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550937
Name BETA-THUJAPLICINOL
Phase Preclinical
Structure Type MOL
InChI Key HVGNSPLLPQWYGC-UHFFFAOYSA-N
6
Targets
29
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
1.58
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O3
MW 180.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.52

Activity Summary

IC50 25 meas. best 7.0
EC50 3 meas. best 5.77
Ki 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 6.4633 100.0 12
Unchecked
CHEMBL612545
 IC50 6.7 5.636 200.0 10
Reverse transcriptase
CHEMBL1681630
 IC50 6.6 6.6 250.0 1
Ribonuclease H1
CHEMBL5893
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 EC50 5.77 5.735 1700.0 2
CEM-SS
CHEMBL614548
 IC50 5.64 5.64 2300.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 Ki 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of HIV1 group M subtype B reverse transcriptase p66 N474A mutant RNas... 30108947
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 Inhibition of HIV1 group M subtype B reverse transcriptase p66 R448A mutant RNas... 30108947
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 170.0 nM 6.77 Inhibition of HIV1 group M subtype B reverse transcriptase p66 A502F mutant RNas... 30108947
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 190.0 nM 6.72 Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reve... 34106711
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV1 reverse transcriptase RNase H 25089179
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV reverse transcriptase RNase H 25089179
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 210.0 nM 6.68 Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p6... 21568335
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 210.0 nM 6.68 Inhibition of HIV1 group M subtype B reverse transcriptase p66 R557A mutant RNas... 30108947
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 210.0 nM 6.68 Inhibition of HIV-1 RNase H 36152387
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of RNase H activity of HIV-1 reverse transcriptase 20547794
Reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of RNase H activity of HIV-2 reverse transcriptase 20547794
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 260.0 nM 6.58 Inhibition of human immunodeficiency virus-1 reverse transcriptase associated RN... 25587934
Ribonuclease H1 IC50 = 600.0 nM 6.22 Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay 19791799
Unchecked IC50 = 800.0 nM 6.1 Inhibition of HIV2 reverse transcriptase RNase H 25089179
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of XMRV RNaseH 25089179
Unchecked EC50 = 1700.0 nM 5.77 Inhibition of NTS in HSV-2 infected in African green monkey Vero cells assessed ... 31391890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1980.0 nM 5.7 Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcr... 35780636
Unchecked EC50 = 2000.0 nM 5.7 Inhibition of NTS in HSV-1 infected in African green monkey Vero cells assessed ... 31391890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1980.0 nM 5.7 Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherich... 31324562
CEM-SS IC50 = 2300.0 nM 5.64 Cytotoxicity against human CEM-SS cells assessed as cell growth inhibition 25587934

Literature References

PubMed DOI Target Context # Activities
25089179 10.1039/c4md00055b Unchecked 10
25283553 10.1016/j.bmcl.2014.09.037 Unchecked 5
25283553 10.1016/j.bmcl.2014.09.037 Escherichia coli 4
30108947 10.1039/C7MD00600D Human immunodeficiency virus type 1 reverse transcriptase 4
30108947 10.1039/C7MD00600D Unchecked 4
25089179 10.1039/c4md00055b Molecular identity unknown 3
21568335 10.1021/jm2000757 Unchecked 2
23631411 10.1021/jm400405z Human immunodeficiency virus type 1 reverse transcriptase 2
21568335 10.1021/jm2000757 Human immunodeficiency virus type 1 reverse transcriptase 2
31324562 10.1016/j.bmc.2019.07.011 Human immunodeficiency virus 1 2
37216809 10.1016/j.ejmech.2023.115455 HepG2 2
25089179 10.1039/c4md00055b Mus musculus 2
20547794 10.1128/aac.00434-10 Human immunodeficiency virus type 1 reverse transcriptase 2
31391890 10.1039/C9MD00225A Unchecked 2
21568335 10.1021/jm2000757 CEM-SS 1
21568335 10.1021/jm2000757 Human immunodeficiency virus 1 1
25587934 10.1021/np5006696 Human immunodeficiency virus type 1 reverse transcriptase 1
25587934 10.1021/np5006696 CEM-SS 1
25587934 10.1021/np5006696 Human immunodeficiency virus 1 1
25089179 10.1039/c4md00055b Poria 1

Data from ChEMBL 36 via Core Engine