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Compound Detail

CHEMBL260673

METHYL URSOLATE
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COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260673
Name METHYL URSOLATE
Phase Preclinical
Structure Type MOL
InChI Key YCBSMEKEDOHEQI-QHQGJMPNSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
7.18
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.33
QED
1
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 C31H50O3
MW 470.74
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.09

Activity Summary

IC50 16 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.21 4.884 6130.0 5
PANC-1
CHEMBL614139
 IC50 4.93 4.93 11750.0 1
A2780
CHEMBL614004
 IC50 4.82 4.82 15300.0 1
ASPC1
CHEMBL612588
 IC50 4.75 4.75 17700.0 1
A549
CHEMBL392
 IC50 4.7 4.7 20200.0 1
8505C
CHEMBL1075387
 IC50 4.69 4.69 20600.0 1
MCF7
CHEMBL387
 IC50 4.65 4.65 22200.0 1
HT-29
CHEMBL384
 IC50 4.59 4.59 25400.0 1
WI-38 VA13
CHEMBL612807
 IC50 4.02 4.02 96100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6130.0 nM 5.21 Cytotoxicity against human 253JBV cells 18359628
NON-PROTEIN TARGET IC50 = 8950.0 nM 5.05 Cytotoxicity against human KU7 cells 18359628
NON-PROTEIN TARGET IC50 = 10580.0 nM 4.98 Cytotoxicity against human Panc28 cells 18359628
PANC-1 IC50 = 11750.0 nM 4.93 Cytotoxicity against human Panc1 cells 18359628
A2780 IC50 = 15300.0 nM 4.82 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24361521
ASPC1 IC50 = 17700.0 nM 4.75 Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay 22959527
NON-PROTEIN TARGET IC50 = 17700.0 nM 4.75 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24361521
A549 IC50 = 20200.0 nM 4.7 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24361521
8505C IC50 = 20600.0 nM 4.69 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24361521
MCF7 IC50 = 22200.0 nM 4.65 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24361521
HT-29 IC50 = 25400.0 nM 4.59 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24361521
NON-PROTEIN TARGET IC50 = 37130.0 nM 4.43 Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay 19758808
WI-38 VA13 IC50 = 96100.0 nM 4.02 Cytotoxicity against human VA13 cells after 48 hrs by WST-8 assay 15730243

Literature References

PubMed DOI Target Context # Activities
18359628 10.1016/j.bmcl.2008.03.031 NON-PROTEIN TARGET 3
15730243 10.1021/np040072u A549 2
- 10.1007/s00044-012-0106-y A549 1
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 7 1
24361521 10.1016/j.ejmech.2013.11.025 HT-29 1
24361521 10.1016/j.ejmech.2013.11.025 MCF7 1
24361521 10.1016/j.ejmech.2013.11.025 NON-PROTEIN TARGET 1
- 10.1007/s00044-012-0397-z MDA-MB-231 1
- 10.1007/s00044-012-0397-z Cathepsin D 1
- 10.1007/s00044-012-0106-y COLO 205 1
- 10.1007/s00044-012-0106-y SW-620 1
- 10.1007/s00044-012-0106-y SiHa 1
- 10.1007/s00044-012-0106-y HeLa 1
- 10.1007/s00044-012-0106-y IMR-32 1
22959527 10.1016/j.bmc.2012.08.010 ASPC1 1
20100662 10.1016/j.bmc.2010.01.010 11-beta-hydroxysteroid dehydrogenase type 2 1
19758808 10.1016/j.bmc.2009.08.046 NON-PROTEIN TARGET 1
15730243 10.1021/np040072u NON-PROTEIN TARGET 1
15730243 10.1021/np040072u WI-38 VA13 1
15730243 10.1021/np040072u ADMET 1

Data from ChEMBL 36 via Core Engine