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Compound Detail

CHEMBL295602

METHYL BETULINATE
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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 CHEMBL295602
Name METHYL BETULINATE
Phase Preclinical
Structure Type MOL
InChI Key XNZIMRUZBOZIBC-JVRMVBBZSA-N
15
Targets
27
Activities
2
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)
0.34
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 C31H50O3
MW 470.74
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.99

Activity Summary

IC50 26 meas. best 5.31
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.31 5.31 4900.0 1
A2780
CHEMBL614004
 IC50 4.79 4.66 16270.0 2
MCF7
CHEMBL387
 IC50 4.77 4.69 16930.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.6675 16930.0 4
8505C
CHEMBL1075387
 IC50 4.76 4.695 17170.0 2
A549
CHEMBL392
 IC50 4.76 4.725 17170.0 2
HCT-8
CHEMBL613510
 IC50 4.76 4.76 17250.0 1
SW480
CHEMBL612544
 IC50 4.75 4.75 17920.0 1
HCT-116
CHEMBL394
 IC50 4.69 4.69 20470.0 1
FaDu
CHEMBL612250
 IC50 4.69 4.69 20330.0 1
A-431
CHEMBL614069
 IC50 4.57 4.57 26990.0 1
HT-29
CHEMBL384
 IC50 4.51 4.36 30720.0 2
SW-1736
CHEMBL614773
 IC50 4.49 4.49 32100.0 1
DLD-1
CHEMBL614285
 IC50 4.34 4.34 45860.0 1
K562
CHEMBL385
 IC50 4.19 4.17 65000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 4900.0 nM 5.31 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734
A2780 IC50 = 16270.0 nM 4.79 Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... 23973824
NON-PROTEIN TARGET IC50 = 16930.0 nM 4.77 Cytotoxicity against human 518A2 cells assessed as cell viability after 96 hrs b... 23973824
MCF7 IC50 = 16930.0 nM 4.77 Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... 23973824
HCT-8 IC50 = 17250.0 nM 4.76 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20451375
8505C IC50 = 17170.0 nM 4.76 Cytotoxicity against human 8505C cells assessed as cell viability after 96 hrs b... 23973824
A549 IC50 = 17170.0 nM 4.76 Cytotoxicity against human A549 cells assessed as cell viability after 96 hrs by... 23973824
SW480 IC50 = 17920.0 nM 4.75 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 18510.0 nM 4.73 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20451375
A549 IC50 = 20630.0 nM 4.69 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20451375
FaDu IC50 = 20330.0 nM 4.69 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20451375
HCT-116 IC50 = 20470.0 nM 4.69 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20451375
8505C IC50 = 23670.0 nM 4.63 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 23260.0 nM 4.63 Cytotoxicity against human Liposarcoma cells after 96 hrs by SRB assay 20451375
MCF7 IC50 = 24390.0 nM 4.61 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20451375
A-431 IC50 = 26990.0 nM 4.57 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 28750.0 nM 4.54 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 29310.0 nM 4.53 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375
HT-29 IC50 = 30720.0 nM 4.51 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
SW-1736 IC50 = 32100.0 nM 4.49 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20451375

Literature References

PubMed DOI Target Context # Activities
2832544 10.1021/np50054a031 Unchecked 5
2832544 10.1021/np50054a031 Raji 4
20451375 10.1016/j.bmcl.2010.04.004 NON-PROTEIN TARGET 3
15270560 10.1021/np049938m K562 2
12027734 10.1021/np0104673 B16 2
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
19911773 10.1021/jm900872z Bile acid receptor 1
25147151 10.1016/j.ejmech.2014.08.051 Carbonic anhydrase 2 1
20451375 10.1016/j.bmcl.2010.04.004 FaDu 1
20451375 10.1016/j.bmcl.2010.04.004 DLD-1 1
20451375 10.1016/j.bmcl.2010.04.004 A2780 1
20451375 10.1016/j.bmcl.2010.04.004 A549 1
20451375 10.1016/j.bmcl.2010.04.004 A-431 1
20451375 10.1016/j.bmcl.2010.04.004 8505C 1
19839605 10.1021/np9003245 ADMET 1
19839605 10.1021/np9003245 Semliki Forest virus 1
9873420 10.1016/s0960-894x(98)00295-9 SK-MEL-2 1
15270560 10.1021/np049938m CCRF-CEM 1
15270560 10.1021/np049938m HT-29 1
15270560 10.1021/np049938m PC-3 1

Data from ChEMBL 36 via Core Engine