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Compound Detail

CHEMBL80460

PLATANIC ACID
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CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80460
Name PLATANIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RVMPLOSJMIQORE-FUAAEJBOSA-N
13
Targets
23
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.7
MW (Da)
6.10
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.52
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 C29H46O4
MW 458.68
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.95

Activity Summary

EC50 15 meas. best 6.77
IC50 6 meas. best 4.2
Ki 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-12
CHEMBL612556
 EC50 6.77 6.77 170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.82 5.82 1500.0 1
MCF7
CHEMBL387
 EC50 5.81 5.14 1550.0 2
A549
CHEMBL392
 EC50 5.81 5.07 1540.0 2
8505C
CHEMBL1075387
 EC50 5.8 5.8 1570.0 1
HT-29
CHEMBL384
 EC50 5.77 5.105 1690.0 2
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 5.51 5.51 3110.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.19 5.19 6500.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.5 4.465 31640.0 2
NIH3T3
CHEMBL614822
 EC50 4.45 4.45 35400.0 1
A2780
CHEMBL614004
 EC50 4.43 4.43 37000.0 1
518A2
CHEMBL4483222
 EC50 4.35 4.35 44800.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63230.0 1
A2780
CHEMBL614004
 IC50 4.17 4.17 68050.0 1
A549
CHEMBL392
 IC50 4.12 4.12 75370.0 1
H9
CHEMBL614806
 IC50 4.05 4.05 90000.0 1
8505C
CHEMBL1075387
 IC50 4.03 4.03 93600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.01 4.01 97470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-12 EC50 = 170.0 nM 6.77 Neuroprotective activity against CoCl2-induced neuronal injury in rat PC-12 cell... 32738992
NON-PROTEIN TARGET EC50 = 1500.0 nM 5.82 Cytotoxicity against human 518A2 cells assessed as cell survival after 96 hrs by... 26177446
A549 EC50 = 1540.0 nM 5.81 Cytotoxicity against human A549 cells assessed as cell survival after 96 hrs by ... 26177446
MCF7 EC50 = 1550.0 nM 5.81 Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... 26177446
8505C EC50 = 1570.0 nM 5.8 Cytotoxicity against human 8505C cells assessed as cell survival after 96 hrs by... 26177446
HT-29 EC50 = 1690.0 nM 5.77 Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... 26177446
G-protein coupled bile acid receptor 1 EC50 = 3110.0 nM 5.51 Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporte... 19911773
Human immunodeficiency virus 1 EC50 = 6500.0 nM 5.19 Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... 8176401
Acetylcholinesterase Ki = 31640.0 nM 4.5 Competitive inhibition of electric eel AChE using acetylthiocholine iodide as su... 27936444
MCF7 EC50 = 34200.0 nM 4.47 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 35400.0 nM 4.45 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
HT-29 EC50 = 36200.0 nM 4.44 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
Acetylcholinesterase Ki = 36860.0 nM 4.43 Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as ... 27936444
A2780 EC50 = 37000.0 nM 4.43 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 44800.0 nM 4.35 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 47300.0 nM 4.33 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730
MCF7 IC50 = 63230.0 nM 4.2 Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... 23973824
A2780 IC50 = 68050.0 nM 4.17 Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... 23973824
A549 IC50 = 75370.0 nM 4.12 Cytotoxicity against human A549 cells assessed as cell viability after 96 hrs by... 23973824
H9 IC50 = 90000.0 nM 4.05 Cytotoxicity against human H9 cells after 3 days 8176401

Literature References

PubMed DOI Target Context # Activities
27936444 10.1016/j.ejmech.2016.11.056 Acetylcholinesterase 2
11527742 10.1016/s0960-894x(01)00460-7 SK-MEL-2 2
27936444 10.1016/j.ejmech.2016.11.056 Cholinesterase 2
32738992 10.1016/j.bmcl.2020.127407 PC-12 2
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
8176401 10.1021/np50104a008 Protein kinase C epsilon type 1
26177446 10.1016/j.ejmech.2015.07.004 NON-PROTEIN TARGET 1
23973824 10.1016/j.ejmech.2013.07.012 A549 1
23973824 10.1016/j.ejmech.2013.07.012 NON-PROTEIN TARGET 1
23973824 10.1016/j.ejmech.2013.07.012 8505C 1
23973824 10.1016/j.ejmech.2013.07.012 A2780 1
19911773 10.1021/jm900872z Bile acid receptor 1
11527742 10.1016/s0960-894x(01)00460-7 HCT-116 1
32956968 10.1016/j.ejmech.2020.112815 NIH3T3 1
8176401 10.1021/np50104a008 ADMET 1
8176401 10.1021/np50104a008 H9 1
8176401 10.1021/np50104a008 Human immunodeficiency virus 1 1
18826277 10.1021/np800360a NON-PROTEIN TARGET 1
11527742 10.1016/s0960-894x(01)00460-7 PC-3 1
11527742 10.1016/s0960-894x(01)00460-7 UACC-257 1

Data from ChEMBL 36 via Core Engine