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Compound Detail

CHEMBL4215247

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CCCCN[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215247
Phase Preclinical
Structure Type MOL
InChI Key ZATDVPHXUSUIAY-OLRXUUDOSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

543.8
MW (Da)
3.95
ALogP
7
HBA
3
HBD
108.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H49NO6
MW 543.75
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.90

Activity Summary

IC50 8 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.16 5.14 6900.0 2
HeLa
CHEMBL399
 IC50 5.08 5.05 8400.0 2
A549
CHEMBL392
 IC50 5.02 4.84 9600.0 2
Vero
CHEMBL391
 IC50 4.87 4.78 13600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6900.0 nM 5.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 7600.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 8400.0 nM 5.08 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 9600.0 nM 5.02 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 9600.0 nM 5.02 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 13600.0 nM 4.87 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 20600.0 nM 4.69 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 21800.0 nM 4.66 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine