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Compound Detail

CHEMBL1760475

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CCCCOC(=O)[C@@]1(C)C(=O)C(C#N)C[C@]2(C)[C@H]3CC=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 CHEMBL1760475
Phase Preclinical
Structure Type MOL
InChI Key ZLIRTTJFOFKHRI-BEMCLFHISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

535.8
MW (Da)
8.31
ALogP
4
HBA
0
HBD
67.2
PSA (Ų)
0.16
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 C35H53NO3
MW 535.81
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.21

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.85 4.85 14000.0 1
HeLa
CHEMBL399
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 14000.0 nM 4.85 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21334793
HeLa IC50 = 35000.0 nM 4.46 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 1
21334793 10.1016/j.ejmech.2011.01.061 HeLa 1

Data from ChEMBL 36 via Core Engine