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Compound Detail

CHEMBL1760478

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CCCCOC(=O)[C@@]1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760478
Phase Preclinical
Structure Type MOL
InChI Key VJYFEDMMXPXCNG-HACYNSBMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

547.8
MW (Da)
7.41
ALogP
5
HBA
0
HBD
84.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H49NO4
MW 547.78
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.07

Activity Summary

IC50 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.17 6.17 670.0 1
HeLa
CHEMBL399
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 670.0 nM 6.17 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21334793
HeLa IC50 = 3000.0 nM 5.52 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21334793

Literature References

PubMed DOI Target Context # Activities
21334793 10.1016/j.ejmech.2011.01.061 HL-60 14
21334793 10.1016/j.ejmech.2011.01.061 HeLa 1

Data from ChEMBL 36 via Core Engine