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Compound Detail

CHEMBL5174662

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C#C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174662
Phase Preclinical
Structure Type MOL
InChI Key NEVQIVQOUXGAJH-WZBLMQSHSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.62
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.40

Activity Summary

IC50 4 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 4.1 4.085 79000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 79000.0 nM 4.1 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35640378
MES-SA/Dx5 IC50 = 85000.0 nM 4.07 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35640378

Literature References

PubMed DOI Target Context # Activities
35640378 10.1016/j.bmc.2022.116855 MES-SA 2
35640378 10.1016/j.bmc.2022.116855 MES-SA/Dx5 2
35640378 10.1016/j.bmc.2022.116855 Unchecked 2

Data from ChEMBL 36 via Core Engine