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Compound Detail

CHEMBL5563170

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

Basic Information

ChEMBL ID CHEMBL5563170
Phase Preclinical
Structure Type MOL
InChI Key MTPGDVUUJMLAFW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
3.80
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4O4
MW 528.65
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.52 6.52 301.0 1
MCF7
CHEMBL387
 IC50 6.43 6.43 370.0 1
A549
CHEMBL392
 IC50 6.4 6.4 395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 301.0 nM 6.52 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
MCF7 IC50 = 370.0 nM 6.43 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
A549 IC50 = 395.0 nM 6.4 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