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

CHEMBL4860726

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/c1ccc(C)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860726
Phase Preclinical
Structure Type MOL
InChI Key OGCVCYIIJYQKNA-ILFLGRLZSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

558.9
MW (Da)
9.09
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H54O3
MW 558.85
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.39

Activity Summary

IC50 5 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.23 5.23 5900.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.66 18200.0 2
HCT-116
CHEMBL394
 IC50 4.67 4.67 21400.0 1
CEM-DNR
CHEMBL614547
 IC50 4.58 4.58 26100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5900.0 nM 5.23 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
Unchecked IC50 = 18200.0 nM 4.74 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
HCT-116 IC50 = 21400.0 nM 4.67 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
CEM-DNR IC50 = 26100.0 nM 4.58 Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... 34311159
Unchecked IC50 = 26300.0 nM 4.58 Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... 34311159

Literature References

PubMed DOI Target Context # Activities
34311159 10.1016/j.ejmech.2021.113706 Unchecked 2
34311159 10.1016/j.ejmech.2021.113706 CCRF-CEM 1
34311159 10.1016/j.ejmech.2021.113706 CEM-DNR 1
34311159 10.1016/j.ejmech.2021.113706 HCT-116 1
34311159 10.1016/j.ejmech.2021.113706 K562 1
34311159 10.1016/j.ejmech.2021.113706 A549 1
34311159 10.1016/j.ejmech.2021.113706 U2OS 1
34311159 10.1016/j.ejmech.2021.113706 BJ 1
34311159 10.1016/j.ejmech.2021.113706 MRC5 1

Data from ChEMBL 36 via Core Engine