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Compound Detail

CHEMBL3116263

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COC(=O)n1ncc2cc(NC[C@@]3(O)[C@]45O[C@H]4C[C@H]4C6=C(CC[C@]4(C)[C@@]54O[C@H]4[C@@H]4O[C@@]43C(C)C)C(=O)OC6)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116263
Phase Preclinical
Structure Type MOL
InChI Key GJORMRPWBNFSEB-YCEKVQBPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

563.6
MW (Da)
2.55
ALogP
11
HBA
2
HBD
140.3
PSA (Ų)
0.42
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 C30H33N3O8
MW 563.61
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 1.38

Activity Summary

IC50 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.99 6.99 102.0 1
PC-3
CHEMBL390
 IC50 6.73 6.73 188.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 102.0 nM 6.99 Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay 24378709
PC-3 IC50 = 188.0 nM 6.73 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 24378709

Literature References

PubMed DOI Target Context # Activities
24378709 10.1016/j.ejmech.2013.11.044 PC-3 1
24378709 10.1016/j.ejmech.2013.11.044 SK-OV-3 1

Data from ChEMBL 36 via Core Engine