Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL564129

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]14
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564129
Phase Preclinical
Structure Type MOL
InChI Key GOYFWJSFOLAGQI-KSTWMERRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.84
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H34O5
MW 390.52
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.23

Activity Summary

IC50 2 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.45 5.45 3560.0 1
A549
CHEMBL392
 IC50 5.22 5.22 6020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 3560.0 nM 5.45 Cytotoxicity against human NB4 cells after 48 hrs by SRB method 19425589
A549 IC50 = 6020.0 nM 5.22 Cytotoxicity against human A549 cells after 48 hrs by SRB method 19425589

Literature References

PubMed DOI Target Context # Activities
19425589 10.1021/np9000366 NB-4 1
19425589 10.1021/np9000366 A549 1
19425589 10.1021/np9000366 SH-SY5Y 1
19425589 10.1021/np9000366 PC-3 1
19425589 10.1021/np9000366 MCF7 1

Data from ChEMBL 36 via Core Engine