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Compound Detail

CHEMBL249707

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CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249707
Phase Preclinical
Structure Type MOL
InChI Key FYARUCRPYBFTLB-NXCFDTQHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.7
MW (Da)
5.75
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H51N3O3
MW 453.71
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.16

Activity Summary

EC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 4.92 4.92 12000.0 1
K562
CHEMBL385
 EC50 4.9 4.9 12600.0 1
NCI-H358
CHEMBL614135
 EC50 4.86 4.86 13700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 12000.0 nM 4.92 Cytotoxicity against HCT116 cells assessed as cell survival by SRB assay 17561396
K562 EC50 = 12600.0 nM 4.9 Cytotoxicity against K562 cells assessed as cell survival by MTT assay 17561396
NCI-H358 EC50 = 13700.0 nM 4.86 Cytotoxicity against NCI-H358 cells assessed as cell survival by SRB assay 17561396

Literature References

PubMed DOI Target Context # Activities
17561396 10.1016/j.bmcl.2007.05.086 HCT-116 1
17561396 10.1016/j.bmcl.2007.05.086 NCI-H358 1
17561396 10.1016/j.bmcl.2007.05.086 K562 1

Data from ChEMBL 36 via Core Engine