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Compound Detail

CHEMBL4443331

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CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCCC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443331
Phase Preclinical
Structure Type MOL
InChI Key CYWHQTXKGSOJJT-CWAJCWQHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

643.9
MW (Da)
8.78
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H49N3O3
MW 643.87
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7:TAM1
CHEMBL4630717
 IC50 5.4 5.4 4000.0 1
MCF7
CHEMBL387
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7:TAM1 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MCF7:TAM1 cells assessed as reduction i... 31727472
MCF7 IC50 = 80000.0 nM 4.1 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38911170

Literature References

PubMed DOI Target Context # Activities
31727472 10.1016/j.ejmech.2019.111847 MCF7:TAM1 1
38911170 10.1039/d3md00632h MCF7 1

Data from ChEMBL 36 via Core Engine