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Compound Detail

CHEMBL249908

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

Basic Information

ChEMBL ID CHEMBL249908
Phase Preclinical
Structure Type MOL
InChI Key LMGWFLYSDKRKTQ-ZLGJCFISSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.7
MW (Da)
6.55
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H49N3O2
MW 435.70
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.30

Activity Summary

EC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 EC50 5.09 5.09 8200.0 1
HCT-116
CHEMBL394
 EC50 4.9 4.9 12500.0 1
NCI-H358
CHEMBL614135
 EC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 EC50 = 8200.0 nM 5.09 Cytotoxicity against K562 cells assessed as cell survival by MTT assay 17561396
HCT-116 EC50 = 12500.0 nM 4.9 Cytotoxicity against HCT116 cells assessed as cell survival by SRB assay 17561396
NCI-H358 EC50 = 12800.0 nM 4.89 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