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

CHEMBL5404022

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=C(C)[C@@H]1CC[C@]2(C(=O)OCc3oc(=O)oc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404022
Phase Preclinical
Structure Type MOL
InChI Key IEZYBEGGCRTRPP-XYTPUSFHSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

566.8
MW (Da)
7.81
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H50O6
MW 566.78
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.49

Activity Summary

IC50 9 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.06 6.06 870.0 1
CCRF-CEM
CHEMBL382
 IC50 5.64 5.64 2300.0 1
CEM-DNR
CHEMBL614547
 IC50 5.04 5.04 9100.0 1
A549
CHEMBL392
 IC50 5.02 5.02 9500.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.84 11000.0 2
HCT-116
CHEMBL394
 IC50 4.68 4.68 21000.0 1
U2OS
CHEMBL615023
 IC50 4.66 4.66 22000.0 1
MRC5
CHEMBL614181
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 870.0 nM 6.06 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
CCRF-CEM IC50 = 2300.0 nM 5.64 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 9100.0 nM 5.04 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
A549 IC50 = 9500.0 nM 5.02 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 11000.0 nM 4.96 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
Unchecked IC50 = 19000.0 nM 4.72 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
HCT-116 IC50 = 21000.0 nM 4.68 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
U2OS IC50 = 22000.0 nM 4.66 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
MRC5 IC50 = 47000.0 nM 4.33 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 13
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1

Data from ChEMBL 36 via Core Engine