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Compound Detail

CHEMBL224877

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

Basic Information

ChEMBL ID CHEMBL224877
Phase Preclinical
Structure Type MOL
InChI Key NPRJSFWNFTXXQC-QFWQFVLDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

397.6
MW (Da)
5.66
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H47NO3
MW 397.64
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 1.10

Activity Summary

IC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.92 4.92 12000.0 1
A549
CHEMBL392
 IC50 4.46 4.46 35000.0 1
SUP-T1
CHEMBL614940
 IC50 4.32 4.32 48010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human MCF7 cells after 24 hrs by trypan blue ... 20851613
A549 IC50 = 35000.0 nM 4.46 Cytotoxicity against human A549 cells after 72 hrs by MTT test 17081760
SUP-T1 IC50 = 48010.0 nM 4.32 Cytotoxicity against human SupT1 cells after 24 hrs by CellTiter-Blue assay 19171486

Literature References

PubMed DOI Target Context # Activities
20851613 10.1016/j.bmc.2010.08.050 MCF7 11
17081760 10.1016/j.bmc.2006.10.024 A549 3
9644076 10.1021/np970527y Ulva 1
19171486 10.1016/j.bmc.2009.01.005 SUP-T1 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1

Data from ChEMBL 36 via Core Engine