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Compound Detail

CHEMBL399044

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

Basic Information

ChEMBL ID CHEMBL399044
Phase Preclinical
Structure Type MOL
InChI Key MNGGMTRLTOQLJY-VXNXHJTFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.7
MW (Da)
4.97
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H47N3O3
MW 425.66
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.12

Activity Summary

EC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 4.89 4.89 12900.0 1
NCI-H358
CHEMBL614135
 EC50 4.89 4.89 12900.0 1
K562
CHEMBL385
 EC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 12900.0 nM 4.89 Cytotoxicity against HCT116 cells assessed as cell survival by SRB assay 17561396
NCI-H358 EC50 = 12900.0 nM 4.89 Cytotoxicity against NCI-H358 cells assessed as cell survival by SRB assay 17561396
K562 EC50 = 14500.0 nM 4.84 Cytotoxicity against K562 cells assessed as cell survival by MTT assay 17561396

Literature References

PubMed DOI Target Context # Activities
17561396 10.1016/j.bmcl.2007.05.086 K562 2
17561396 10.1016/j.bmcl.2007.05.086 HCT-116 1
17561396 10.1016/j.bmcl.2007.05.086 NCI-H358 1

Data from ChEMBL 36 via Core Engine