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Compound Detail

CHEMBL4530735

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

Basic Information

ChEMBL ID CHEMBL4530735
Phase Preclinical
Structure Type MOL
InChI Key BZDICYRSPZNHNV-CTPCQWCISA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
7.35
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H52O6
MW 556.78
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.10

Activity Summary

EC50 8 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.98 4.98 10500.0 1
NIH3T3
CHEMBL614822
 EC50 4.85 4.85 14200.0 1
518A2
CHEMBL4483222
 EC50 4.82 4.82 15300.0 1
FaDu
CHEMBL612250
 EC50 4.76 4.76 17300.0 1
MCF7
CHEMBL387
 EC50 4.75 4.75 17600.0 1
A549
CHEMBL392
 EC50 4.69 4.69 20400.0 1
HT-29
CHEMBL384
 EC50 4.67 4.67 21400.0 1
SW-1736
CHEMBL614773
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 10500.0 nM 4.98 Cytotoxicity against human A2780 cells assessed as reduction in cell proliferati... 27149037
NIH3T3 EC50 = 14200.0 nM 4.85 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037
518A2 EC50 = 15300.0 nM 4.82 Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... 27149037
FaDu EC50 = 17300.0 nM 4.76 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
MCF7 EC50 = 17600.0 nM 4.75 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
A549 EC50 = 20400.0 nM 4.69 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037
HT-29 EC50 = 21400.0 nM 4.67 Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... 27149037
SW-1736 EC50 = 22000.0 nM 4.66 Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... 27149037

Literature References

PubMed DOI Target Context # Activities
27149037 10.1016/j.ejmech.2016.04.051 518A2 1
27149037 10.1016/j.ejmech.2016.04.051 FaDu 1
27149037 10.1016/j.ejmech.2016.04.051 HT-29 1
27149037 10.1016/j.ejmech.2016.04.051 MCF7 1
27149037 10.1016/j.ejmech.2016.04.051 A549 1
27149037 10.1016/j.ejmech.2016.04.051 A2780 1
27149037 10.1016/j.ejmech.2016.04.051 SW-1736 1
27149037 10.1016/j.ejmech.2016.04.051 NIH3T3 1

Data from ChEMBL 36 via Core Engine