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Compound Detail

CHEMBL3740001

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

Basic Information

ChEMBL ID CHEMBL3740001
Phase Preclinical
Structure Type MOL
InChI Key PXPATKWSSYZMJQ-HJTUWXLRSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

541.9
MW (Da)
8.53
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H59NO3
MW 541.86
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.46

Activity Summary

EC50 13 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 5.24 5.24 5700.0 1
A2780
CHEMBL614004
 EC50 5.16 5.16 7000.0 2
HT-29
CHEMBL384
 EC50 5.12 5.12 7500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.1 5.1 8000.0 2
A549
CHEMBL392
 EC50 5.07 5.07 8600.0 2
HeLa
CHEMBL399
 EC50 5.0 5.0 10100.0 2
MCF7
CHEMBL387
 EC50 4.9 4.9 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 5700.0 nM 5.24 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 26547057
A2780 EC50 = 7000.0 nM 5.16 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 26547057
A2780 EC50 = 7000.0 nM 5.16 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 27142753
HT-29 EC50 = 7500.0 nM 5.12 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 26547057
HT-29 EC50 = 7500.0 nM 5.12 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 27142753
NON-PROTEIN TARGET EC50 = 8000.0 nM 5.1 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 26547057
NON-PROTEIN TARGET EC50 = 8000.0 nM 5.1 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 27142753
A549 EC50 = 8600.0 nM 5.07 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 26547057
A549 EC50 = 8600.0 nM 5.07 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 27142753
HeLa EC50 = 10100.0 nM 5.0 Cytotoxicity against human HeLa cells after 96 hrs by SRB assay 26547057
HeLa EC50 = 10100.0 nM 5.0 Cytotoxicity against human HeLa cells after 96 hrs by SRB assay 27142753
MCF7 EC50 = 12500.0 nM 4.9 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 26547057
MCF7 EC50 = 12500.0 nM 4.9 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 NON-PROTEIN TARGET 1
27142753 10.1016/j.bmcl.2016.04.055 A2780 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