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Compound Detail

CHEMBL444463

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CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444463
Phase Preclinical
Structure Type MOL
InChI Key APDLCSPGWPLYEQ-WRBRXSDHSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

425.7
MW (Da)
6.44
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H51NO3
MW 425.70
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.03

Activity Summary

IC50 7 meas. best 5.92
EC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.92 5.43 1200.0 4
MDA-MB-231
CHEMBL400
 IC50 5.75 5.635 1800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8590.0 1
ADMET
CHEMBL612558
 EC50 4.96 4.96 11000.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against tumor necrosis factor-resistant human MCF7 ce... 19694470
MDA-MB-231 IC50 = 1800.0 nM 5.75 Antiproliferative activity against endocrine-resistant human MDA-MB-231 cells af... 19694470
MDA-MB-231 IC50 = 3000.0 nM 5.52 Inhibition of clonogenic survival of endocrine-resistant human MDA-MB-231 cells ... 19694470
MCF7 IC50 = 4200.0 nM 5.38 Inhibition of clonogenic survival of human MCF7 cells after 10 days by microscop... 19694470
MCF7 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 19694470
MCF7 IC50 = 8600.0 nM 5.07 Inhibition of clonogenic survival of tumor necrosis factor-resistant human MCF7 ... 19694470
NON-PROTEIN TARGET IC50 = 8590.0 nM 5.07 Cytotoxicity against human MCF-7TN-R cells assessed as reduction in cell viabili... 20639111
ADMET EC50 = 11000.0 nM 4.96 Cytotoxicity against BESM cells after 88 hrs by HTS assay 20547819
Trypanosoma cruzi EC50 = 13000.0 nM 4.89 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM... 20547819

Literature References

PubMed DOI Target Context # Activities
19694470 10.1021/jm9009668 MCF7 8
19694470 10.1021/jm9009668 MDA-MB-231 3
22366655 10.1016/j.bmcl.2012.01.087 Unchecked 3
24457089 10.1016/j.bmc.2013.12.065 NON-PROTEIN TARGET 2
9644076 10.1021/np970527y Ulva 1
19694470 10.1021/jm9009668 ADMET 1
20639111 10.1016/j.bmc.2010.05.044 NON-PROTEIN TARGET 1
20547819 10.1128/aac.01777-09 ADMET 1
20547819 10.1128/aac.01777-09 Trypanosoma cruzi 1
20547819 10.1128/aac.01777-09 Unchecked 1
22366655 10.1016/j.bmcl.2012.01.087 MDA-MB-468 1
22366655 10.1016/j.bmcl.2012.01.087 MDA-MB-231 1
22366655 10.1016/j.bmcl.2012.01.087 NON-PROTEIN TARGET 1
22537678 10.1016/j.bmc.2012.03.073 HCT-116 1

Data from ChEMBL 36 via Core Engine