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Compound Detail

CHEMBL5407996

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COc1ccc2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ncccn5)CC4)c(OC)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407996
Phase Preclinical
Structure Type MOL
InChI Key AYQFOWRDESOJNV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
2.76
ALogP
8
HBA
1
HBD
105.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O4
MW 474.52
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 5.21 5.21 6130.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8350.0 1
B16-F10
CHEMBL612656
 IC50 4.9 4.9 12530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 6130.0 nM 5.21 Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell... 37797804
A549 IC50 = 8350.0 nM 5.08 Anticancer activity against human A549 cells assessed as inhibition in cell grow... 37797804
B16-F10 IC50 = 12530.0 nM 4.9 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