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Compound Detail

CHEMBL2071236

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CC(=O)NCCc1cn(C2=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C2=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071236
Phase Preclinical
Structure Type MOL
InChI Key YWBWILPUFJZOSY-QGZVFWFLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.90
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N2O4
MW 448.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.71

Activity Summary

IC50 5 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.05 5.05 8900.0 1
HCT-15
CHEMBL612263
 IC50 5.01 5.01 9800.0 1
PC-3
CHEMBL390
 IC50 4.86 4.86 13900.0 1
SK-LU-1
CHEMBL614913
 IC50 4.77 4.77 16900.0 1
Brain
CHEMBL613617
 IC50 4.56 4.56 27440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 8900.0 nM 5.05 Cytotoxicity against human K562 cells after 48 hrs by SRB assay 22858298
HCT-15 IC50 = 9800.0 nM 5.01 Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay 22858298
PC-3 IC50 = 13900.0 nM 4.86 Cytotoxicity against human PC3 cells after 48 hrs by SRB assay 22858298
SK-LU-1 IC50 = 16900.0 nM 4.77 Cytotoxicity against human SKLU1 cells after 48 hrs by SRB assay 22858298
Brain IC50 = 27440.0 nM 4.56 Antioxidant activity in Wistar rat brain homogenates assessed as inhibition of l... 22858298

Literature References

PubMed DOI Target Context # Activities
22858298 10.1016/j.bmc.2012.07.027 Brain 5
22858298 10.1016/j.bmc.2012.07.027 PC-3 1
22858298 10.1016/j.bmc.2012.07.027 K562 1
22858298 10.1016/j.bmc.2012.07.027 HCT-15 1
22858298 10.1016/j.bmc.2012.07.027 SK-LU-1 1

Data from ChEMBL 36 via Core Engine