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

CHEMBL4798231

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
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7ccc(NC(=O)CCCCNO)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798231
Phase Preclinical
Structure Type MOL
InChI Key VNMBSMBCVZKRFI-CGDKXVLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

745.1
MW (Da)
7.76
ALogP
7
HBA
4
HBD
122.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H68N4O5
MW 745.06
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 1.21

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.47 5.47 3350.0 1
PC-3
CHEMBL390
 IC50 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3350.0 nM 5.47 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 31883490
PC-3 IC50 = 5530.0 nM 5.26 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability af... 31883490

Literature References

PubMed DOI Target Context # Activities
31883490 10.1016/j.ejmech.2019.111991 PC-3 1
31883490 10.1016/j.ejmech.2019.111991 HL-60 1

Data from ChEMBL 36 via Core Engine