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Compound Detail

CHEMBL4864485

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C=C(/C=C/c1cccc(OC)c1)[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 CHEMBL4864485
Phase Preclinical
Structure Type MOL
InChI Key VRUWKSWJCLTZDJ-UEDRRFFQSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

574.9
MW (Da)
8.79
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H54O4
MW 574.85
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.33

Activity Summary

IC50 9 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.34 5.34 4600.0 1
U2OS
CHEMBL615023
 IC50 4.6 4.6 25200.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.495 25600.0 2
CEM-DNR
CHEMBL614547
 IC50 4.51 4.51 30600.0 1
HCT-116
CHEMBL394
 IC50 4.46 4.46 34600.0 1
A549
CHEMBL392
 IC50 4.4 4.4 40100.0 1
K562
CHEMBL385
 IC50 4.38 4.38 41400.0 1
MRC5
CHEMBL614181
 IC50 4.36 4.36 44100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4600.0 nM 5.34 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
U2OS IC50 = 25200.0 nM 4.6 Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... 34311159
Unchecked IC50 = 25600.0 nM 4.59 Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... 34311159
CEM-DNR IC50 = 30600.0 nM 4.51 Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... 34311159
HCT-116 IC50 = 34600.0 nM 4.46 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
Unchecked IC50 = 39600.0 nM 4.4 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
A549 IC50 = 40100.0 nM 4.4 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 34311159
K562 IC50 = 41400.0 nM 4.38 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 34311159
MRC5 IC50 = 44100.0 nM 4.36 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me... 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