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Compound Detail

CHEMBL141689

MYOSEVERIN
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COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141689
Name MYOSEVERIN
Phase Preclinical
Structure Type MOL
InChI Key IDCOTQWQVPRTNK-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.65
ALogP
8
HBA
2
HBD
86.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

IC50 11 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW48
CHEMBL614055
 IC50 5.57 5.57 2700.0 1
HepG2
CHEMBL395
 IC50 5.51 5.51 3060.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.295 3300.0 2
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 2
SW480
CHEMBL612544
 IC50 5.32 5.32 4800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.24 5.24 5700.0 1
Tubulin
CHEMBL2094134
 IC50 5.1 5.1 8000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8500.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW48 IC50 = 2700.0 nM 5.57 Cytotoxicity against human SW48 cells after 72 hrs by MTT assay 19349183
HepG2 IC50 = 3060.0 nM 5.51 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 19349183
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of tubulin polymerization in bovine brain 19349183
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of rhodamine-labeled purified porcine brain tubulin polymerization in... 29046238
SW480 IC50 = 4800.0 nM 5.32 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay 19349183
CCRF-CEM IC50 = 5700.0 nM 5.24 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 19349183
HCT-116 IC50 = 7820.0 nM 5.11 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
Tubulin IC50 = 8000.0 nM 5.1 Inhibition of tubulin polymerization using bovine brain tubulin 11741468
NON-PROTEIN TARGET IC50 = 8500.0 nM 5.07 Cytotoxicity against human MES-SA cells after 72 hrs by MTT assay 19349183
MCF7 IC50 = 11500.0 nM 4.94 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19349183

Literature References

PubMed DOI Target Context # Activities
19349183 10.1016/j.bmc.2009.03.007 HeLa 5
19349183 10.1016/j.bmc.2009.03.007 HCT-116 4
19349183 10.1016/j.bmc.2009.03.007 SW48 4
19349183 10.1016/j.bmc.2009.03.007 SW480 4
31147141 10.1016/j.bmc.2019.05.025 Unchecked 2
11741468 10.1021/jm010451+ U-937 1
11741468 10.1021/jm010451+ Tubulin 1
19349183 10.1016/j.bmc.2009.03.007 MCF7 1
19349183 10.1016/j.bmc.2009.03.007 NON-PROTEIN TARGET 1
19349183 10.1016/j.bmc.2009.03.007 CCRF-CEM 1
19349183 10.1016/j.bmc.2009.03.007 Unchecked 1
29046238 10.1016/j.ejmech.2017.09.035 Unchecked 1
31610375 10.1016/j.ejmech.2019.111728 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1
31610375 10.1016/j.ejmech.2019.111728 HepG2 1

Data from ChEMBL 36 via Core Engine