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Compound Detail

CHEMBL5426734

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COc1cc(-c2nc3cc(C)ccc3[nH]2)ccc1OCC(=O)N1CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426734
Phase Preclinical
Structure Type MOL
InChI Key YAPDCHHXRQQJFW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.52
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3
MW 413.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.16 5.16 6890.0 1
B16-F10
CHEMBL612656
 IC50 4.81 4.81 15620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6890.0 nM 5.16 Anticancer activity against human A549 cells assessed as inhibition in cell grow... 37797804
B16-F10 IC50 = 15620.0 nM 4.81 Anticancer activity against mouse B16-F10 cells assessed as inhibition in cell g... 37797804

Literature References

PubMed DOI Target Context # Activities
37797804 10.1016/j.bmcl.2023.129494 HCT-116 1
37797804 10.1016/j.bmcl.2023.129494 B16-F10 1
37797804 10.1016/j.bmcl.2023.129494 A549 1
37797804 10.1016/j.bmcl.2023.129494 SK-MEL-28 1
37797804 10.1016/j.bmcl.2023.129494 MCF7 1
37797804 10.1016/j.bmcl.2023.129494 NRK-52E 1

Data from ChEMBL 36 via Core Engine