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Compound Detail

CHEMBL4534526

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CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534526
Phase Preclinical
Structure Type MOL
InChI Key SLLMHUNWRZOHCM-PROZZQCMSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

514.8
MW (Da)
6.78
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H50O5
MW 514.75
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.29

Activity Summary

EC50 9 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 EC50 5.37 5.37 4300.0 1
8505C
CHEMBL1075387
 EC50 5.06 5.06 8800.0 1
HT-29
CHEMBL384
 EC50 4.97 4.97 10700.0 1
A253 cell line
CHEMBL614255
 EC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 EC50 4.94 4.94 11500.0 1
NIH3T3
CHEMBL614822
 EC50 4.81 4.81 15400.0 1
A2780
CHEMBL614004
 EC50 4.7 4.7 19900.0 1
518A2
CHEMBL4483222
 EC50 4.68 4.68 21000.0 1
DLD-1
CHEMBL614285
 EC50 4.64 4.64 23100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 EC50 = 4300.0 nM 5.37 Anticancer activity against human A549 cells measured after 96 hrs by sulforhoda... 31330447
8505C EC50 = 8800.0 nM 5.06 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
HT-29 EC50 = 10700.0 nM 4.97 Anticancer activity against human HT-29 cells measured after 96 hrs by sulforhod... 31330447
A253 cell line EC50 = 11000.0 nM 4.96 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
MCF7 EC50 = 11500.0 nM 4.94 Anticancer activity against human MCF7 cells measured after 96 hrs by sulforhoda... 31330447
NIH3T3 EC50 = 15400.0 nM 4.81 Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by sulforhodamine... 31330447
A2780 EC50 = 19900.0 nM 4.7 Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... 31330447
518A2 EC50 = 21000.0 nM 4.68 Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhod... 31330447
DLD-1 EC50 = 23100.0 nM 4.64 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447

Literature References

PubMed DOI Target Context # Activities
31330447 10.1016/j.ejmech.2019.07.049 518A2 1
31330447 10.1016/j.ejmech.2019.07.049 8505C 1
31330447 10.1016/j.ejmech.2019.07.049 A253 cell line 1
31330447 10.1016/j.ejmech.2019.07.049 A2780 1
31330447 10.1016/j.ejmech.2019.07.049 A549 1
31330447 10.1016/j.ejmech.2019.07.049 DLD-1 1
31330447 10.1016/j.ejmech.2019.07.049 HT-29 1
31330447 10.1016/j.ejmech.2019.07.049 MCF7 1
31330447 10.1016/j.ejmech.2019.07.049 SW-1736 1
31330447 10.1016/j.ejmech.2019.07.049 NIH3T3 1

Data from ChEMBL 36 via Core Engine