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Compound Detail

CHEMBL5077092

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COc1cc2c(NCc3ccc(F)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077092
Phase Preclinical
Structure Type MOL
InChI Key IRYAVMUSSUONQJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
6.43
ALogP
6
HBA
1
HBD
59.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32FN3O3
MW 489.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.35

Activity Summary

EC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 5.75 5.715 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 1800.0 nM 5.75 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770
MCF-10A EC50 = 2100.0 nM 5.68 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 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