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Compound Detail

CHEMBL1760473

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CCCCOC(=O)[C@@]1(C)c2oncc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760473
Phase Preclinical
Structure Type MOL
InChI Key SXQHPIBZGFNKOC-IJLSBMEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

535.8
MW (Da)
8.69
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.22
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 1
Heavy Atoms 39
NP-Likeness 2.10

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.3 4.3 50000.0 1
HeLa
CHEMBL399
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 50000.0 nM 4.3 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21334793
HeLa IC50 = 50000.0 nM 4.3 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