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Compound Detail

CHEMBL5565706

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O=C(CCC(=O)NCC1CC1)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565706
Phase Preclinical
Structure Type MOL
InChI Key SYDLGXXZRSOTGL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
3.41
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O4
MW 514.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.63 5.63 2324.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3281.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3492.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2324.0 nM 5.63 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 3281.0 nM 5.48 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
A549 IC50 = 3492.0 nM 5.46 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 38703557

Literature References

PubMed DOI Target Context # Activities
38703557 10.1016/j.ejmech.2024.116458 MCF7 1
38703557 10.1016/j.ejmech.2024.116458 A549 1
38703557 10.1016/j.ejmech.2024.116458 HCT-116 1

Data from ChEMBL 36 via Core Engine