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Compound Detail

CHEMBL5426589

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COc1cc(-c2nc3cc(F)ccc3[nH]2)ccc1OCC(=O)N1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426589
Phase Preclinical
Structure Type MOL
InChI Key IOWLSGOZLNRDOB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN3O3
MW 431.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 5.07 5.07 8590.0 1
HCT-116
CHEMBL394
 IC50 5.0 5.0 10060.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 8590.0 nM 5.07 Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell... 37797804
HCT-116 IC50 = 10060.0 nM 5.0 Anticancer activity against human HCT-116 cells assessed as inhibition in cell g... 37797804
MCF7 IC50 = 14710.0 nM 4.83 Anticancer activity against human MCF7 cells assessed as inhibition in cell grow... 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