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Compound Detail

CHEMBL5416890

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COc1cc(-c2nc3cc(F)ccc3[nH]2)ccc1OCC(=O)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416890
Phase Preclinical
Structure Type MOL
InChI Key FLCMUHWLPGHPEL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.90
ALogP
7
HBA
1
HBD
96.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN6O3
MW 462.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 5.11 5.11 7710.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13960.0 1
B16-F10
CHEMBL612656
 IC50 4.79 4.79 16120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 7710.0 nM 5.11 Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell... 37797804
A549 IC50 = 13960.0 nM 4.86 Anticancer activity against human A549 cells assessed as inhibition in cell grow... 37797804
B16-F10 IC50 = 16120.0 nM 4.79 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