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Compound Detail

CHEMBL5078418

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COc1ccc2nc(-c3ccc(C)o3)cc(NC3CCN(C)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078418
Phase Preclinical
Structure Type MOL
InChI Key XPDZVXDRDUVFJW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.32
ALogP
5
HBA
1
HBD
50.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2
MW 351.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

EC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 6.1 6.03 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 800.0 nM 6.1 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
MCF-10A EC50 = 1100.0 nM 5.96 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770

Literature References

PubMed DOI Target Context # Activities
34878770 10.1021/acs.jmedchem.1c01609 MCF-10A 2
34878770 10.1021/acs.jmedchem.1c01609 Unchecked 1

Data from ChEMBL 36 via Core Engine