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Compound Detail

CHEMBL5403142

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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)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403142
Phase Preclinical
Structure Type MOL
InChI Key ZEWVNOWJAFFOMX-QSRWWJSKSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
7.60
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H52O6
MW 568.80
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.49

Activity Summary

IC50 10 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.35 5.35 4500.0 1
K562
CHEMBL385
 IC50 5.08 5.08 8300.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.87 12000.0 2
A549
CHEMBL392
 IC50 4.89 4.89 13000.0 1
CEM-DNR
CHEMBL614547
 IC50 4.85 4.85 14000.0 1
HCT-116
CHEMBL394
 IC50 4.77 4.77 17000.0 1
U2OS
CHEMBL615023
 IC50 4.72 4.72 19000.0 1
MRC5
CHEMBL614181
 IC50 4.39 4.39 41000.0 1
BJ
CHEMBL614358
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4500.0 nM 5.35 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
K562 IC50 = 8300.0 nM 5.08 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 12000.0 nM 4.92 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
A549 IC50 = 13000.0 nM 4.89 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
CEM-DNR IC50 = 14000.0 nM 4.85 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 15000.0 nM 4.82 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
HCT-116 IC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
U2OS IC50 = 19000.0 nM 4.72 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
MRC5 IC50 = 41000.0 nM 4.39 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
BJ IC50 = 44000.0 nM 4.36 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 14
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