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Compound Detail

CHEMBL1933972

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C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933972
Phase Preclinical
Structure Type MOL
InChI Key KJFJXGDQSMGFTO-GSGGYZLZSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
3.68
ALogP
8
HBA
0
HBD
105.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H36O8
MW 476.57
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.76

Activity Summary

IC50 10 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.3 4.9267 5020.0 3
P388
CHEMBL389
 IC50 5.18 5.18 6640.0 1
MCF7
CHEMBL387
 IC50 5.1 5.1 7950.0 1
L5178Y
CHEMBL614720
 IC50 4.88 4.8 13270.0 2
HuCC-A1
CHEMBL4513129
 IC50 4.7 4.7 20070.0 1
HT-29
CHEMBL384
 IC50 4.67 4.67 21630.0 1
KB
CHEMBL398
 IC50 4.55 4.55 28090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5020.0 nM 5.3 Anticancer activity against human KKU055 cells assessed as reduction in cell via... 32527561
P388 IC50 = 6640.0 nM 5.18 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
MCF7 IC50 = 7950.0 nM 5.1 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 32527561
L5178Y IC50 = 13270.0 nM 4.88 Antiproliferative activity against mouse L5178Y cells assessed as reduction in c... 38665830
Unchecked IC50 = 14800.0 nM 4.83 Anticancer activity against human KKU-M213 cells assessed as reduction in cell v... 32527561
L5178Y IC50 = 19200.0 nM 4.72 Reversal of multidrug resistance in multidrug resistant mouse L5178Y cells trans... 38665830
HuCC-A1 IC50 = 20070.0 nM 4.7 Anticancer activity against human HuCCa1 cells assessed as reduction in cell via... 32527561
HT-29 IC50 = 21630.0 nM 4.67 Anticancer activity against human HT-29 cells assessed as reduction in cell viab... 32527561
Unchecked IC50 = 22500.0 nM 4.65 Anticancer activity against rat ASK cells assessed as reduction in cell viabilit... 32527561
KB IC50 = 28090.0 nM 4.55 Anticancer activity against human KB cells assessed as reduction in cell viabili... 32527561

Literature References

PubMed DOI Target Context # Activities
26561364 10.1016/j.bmcl.2015.10.053 NON-PROTEIN TARGET 165
26561364 10.1016/j.bmcl.2015.10.053 K562 5
26561364 10.1016/j.bmcl.2015.10.053 KM12 5
26561364 10.1016/j.bmcl.2015.10.053 HT-29 5
26561364 10.1016/j.bmcl.2015.10.053 NCI-H522 5
26561364 10.1016/j.bmcl.2015.10.053 NCI-H460 5
26561364 10.1016/j.bmcl.2015.10.053 NCI-H322M 5
26561364 10.1016/j.bmcl.2015.10.053 NCI-H23 5
26561364 10.1016/j.bmcl.2015.10.053 NCI-H226 5
26561364 10.1016/j.bmcl.2015.10.053 EKVX 5
26561364 10.1016/j.bmcl.2015.10.053 A549 5
26561364 10.1016/j.bmcl.2015.10.053 SR 5
26561364 10.1016/j.bmcl.2015.10.053 M14 5
26561364 10.1016/j.bmcl.2015.10.053 CCRF-CEM 5
26561364 10.1016/j.bmcl.2015.10.053 SK-MEL-5 5
26561364 10.1016/j.bmcl.2015.10.053 U-251 5
26561364 10.1016/j.bmcl.2015.10.053 786-0 5
26561364 10.1016/j.bmcl.2015.10.053 Malme-3M 5
26561364 10.1016/j.bmcl.2015.10.053 MDA-MB-435 5
26561364 10.1016/j.bmcl.2015.10.053 SK-MEL-28 5

Data from ChEMBL 36 via Core Engine