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Compound Detail

CHEMBL71893

ABIETIC ACID
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CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71893
Name ABIETIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
5.21
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.76
QED
1
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 C20H30O2
MW 302.46
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.87

Activity Summary

IC50 5 meas. best 5.57
Ki 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 5.83 5.83 1470.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 5.57 5.57 2691.5 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.39 5.39 4080.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.28 5.28 5248.1 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 4.7 4.7 20000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.04 4.04 90400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier organic anion transporter family member 1B1 Ki = 1470.0 nM 5.83 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 2691.53 nM 5.57 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B3 Ki = 4080.0 nM 5.39 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 5248.07 nM 5.28 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... 23571415
Pyruvate dehydrogenase kinase IC50 = 20000.0 nM 4.7 In vitro inhibitory activity against pyruvate dehydrogenase kinase was determine... 10465550
SK-OV-3 IC50 = 90400.0 nM 4.04 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223

Literature References

PubMed DOI Target Context # Activities
17234417 10.1016/j.bmcl.2006.12.098 Mus musculus 24
10465550 10.1016/s0960-894x(99)00380-7 Mus musculus 6
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 3
27793449 10.1016/j.bmc.2016.10.019 Staphylococcus aureus 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 3
24799257 10.1016/j.bmc.2014.03.047 Retinoic acid receptor 2
19892441 10.1016/j.ejmech.2009.10.010 Human alphaherpesvirus 1 2
20934345 10.1016/j.bmc.2010.09.035 Replicase polyprotein 1ab 2
25466709 10.1016/j.bmcl.2014.11.034 Gloeophyllum trabeum 2
19217699 10.1016/j.ejmech.2009.01.014 HeLa 2
24799257 10.1016/j.bmc.2014.03.047 Unchecked 2
25466709 10.1016/j.bmcl.2014.11.034 Trametes versicolor 2
27793449 10.1016/j.bmc.2016.10.019 Molecular identity unknown 2
19217699 10.1016/j.ejmech.2009.01.014 Candida albicans 1
19217699 10.1016/j.ejmech.2009.01.014 Candida tropicalis 1
19217699 10.1016/j.ejmech.2009.01.014 Pichia kudriavzevii 1
19217699 10.1016/j.ejmech.2009.01.014 Aspergillus flavus 1
29153424 10.1016/j.bmcl.2017.11.014 Pseudomonas fluorescens 1
19217699 10.1016/j.ejmech.2009.01.014 Aspergillus niger 1
8158169 10.1021/np50103a002 Cutibacterium acnes 1

Data from ChEMBL 36 via Core Engine