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Compound Detail

CHEMBL3741068

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C=C(C)[C@@H]1CC[C@]2(COC(=O)NCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741068
Phase Preclinical
Structure Type MOL
InChI Key YGWUNMXMEOFDRB-HJTUWXLRSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

555.8
MW (Da)
8.32
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H57NO4
MW 555.84
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.57

Activity Summary

EC50 10 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.99 4.99 10200.0 2
A2780
CHEMBL614004
 EC50 4.96 4.96 11100.0 2
A549
CHEMBL392
 EC50 4.85 4.85 14100.0 2
HeLa
CHEMBL399
 EC50 4.77 4.77 17000.0 2
MCF7
CHEMBL387
 EC50 4.69 4.69 20400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 10200.0 nM 4.99 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 26547057
NON-PROTEIN TARGET EC50 = 10200.0 nM 4.99 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 27142753
A2780 EC50 = 11100.0 nM 4.96 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 26547057
A2780 EC50 = 11100.0 nM 4.96 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 27142753
A549 EC50 = 14100.0 nM 4.85 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 26547057
A549 EC50 = 14100.0 nM 4.85 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 27142753
HeLa EC50 = 17000.0 nM 4.77 Cytotoxicity against human HeLa cells after 96 hrs by SRB assay 26547057
HeLa EC50 = 17000.0 nM 4.77 Cytotoxicity against human HeLa cells after 96 hrs by SRB assay 27142753
MCF7 EC50 = 20400.0 nM 4.69 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 26547057
MCF7 EC50 = 20400.0 nM 4.69 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 27142753

Literature References

PubMed DOI Target Context # Activities
26547057 10.1016/j.ejmech.2015.10.043 NON-PROTEIN TARGET 1
26547057 10.1016/j.ejmech.2015.10.043 A2780 1
26547057 10.1016/j.ejmech.2015.10.043 A549 1
26547057 10.1016/j.ejmech.2015.10.043 MCF7 1
26547057 10.1016/j.ejmech.2015.10.043 ADMET 1
26547057 10.1016/j.ejmech.2015.10.043 HT-29 1
26547057 10.1016/j.ejmech.2015.10.043 HeLa 1
27142753 10.1016/j.bmcl.2016.04.055 A2780 1
27142753 10.1016/j.bmcl.2016.04.055 NON-PROTEIN TARGET 1
27142753 10.1016/j.bmcl.2016.04.055 HT-29 1
27142753 10.1016/j.bmcl.2016.04.055 MCF7 1
27142753 10.1016/j.bmcl.2016.04.055 A549 1
27142753 10.1016/j.bmcl.2016.04.055 HeLa 1

Data from ChEMBL 36 via Core Engine