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Compound Detail

CHEMBL12798

METHYL DEHYDROABIETATE
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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12798
Name METHYL DEHYDROABIETATE
Phase Preclinical
Structure Type MOL
InChI Key PGZCJOPTDHWYES-HMXCVIKNSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
4.99
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H30O2
MW 314.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.80

Activity Summary

IC50 4 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.42 4.42 37700.0 1
A549
CHEMBL392
 IC50 4.38 4.38 41250.0 1
SK-OV-3
CHEMBL614925
 IC50 4.29 4.29 51310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 37700.0 nM 4.42 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
A549 IC50 = 41250.0 nM 4.38 Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... 28011223
SK-OV-3 IC50 = 51310.0 nM 4.29 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223

Literature References

PubMed DOI Target Context # Activities
11975480 10.1021/np0103721 Unchecked 4
19892441 10.1016/j.ejmech.2009.10.010 Vero 4
19892441 10.1016/j.ejmech.2009.10.010 Human alphaherpesvirus 1 2
20934345 10.1016/j.bmc.2010.09.035 Replicase polyprotein 1ab 2
20702006 10.1016/j.ejmech.2010.07.038 Staphylococcus aureus 1
30840453 10.1021/acs.jnatprod.8b00884 WiDr 1
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
11975480 10.1021/np0103721 Raji 1
20702006 10.1016/j.ejmech.2010.07.038 Aspergillus niger 1
20702006 10.1016/j.ejmech.2010.07.038 Candida albicans 1
20702006 10.1016/j.ejmech.2010.07.038 Trichophyton rubrum 1
20702006 10.1016/j.ejmech.2010.07.038 Pseudomonas fluorescens 1
20702006 10.1016/j.ejmech.2010.07.038 Escherichia coli 1
19892441 10.1016/j.ejmech.2009.10.010 Pichia kudriavzevii 1
20702006 10.1016/j.ejmech.2010.07.038 Bacillus subtilis 1
- 10.1016/S0960-894X(01)80236-5 Vero 1
19892441 10.1016/j.ejmech.2009.10.010 Jurkat 1
19892441 10.1016/j.ejmech.2009.10.010 HeLa 1
19892441 10.1016/j.ejmech.2009.10.010 Candida parapsilosis 1
19892441 10.1016/j.ejmech.2009.10.010 Candida albicans 1

Data from ChEMBL 36 via Core Engine