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Compound Detail

CHEMBL5091563

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Cc1cc(NC2CCN(C)CC2)c2cc(OCCCN3CCCC3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091563
Phase Preclinical
Structure Type MOL
InChI Key DIQFEQUOPUGKGA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.6
MW (Da)
3.91
ALogP
5
HBA
1
HBD
40.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N4O
MW 382.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

EC50 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 4.94 4.91 11400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 11400.0 nM 4.94 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
MCF-10A EC50 = 13200.0 nM 4.88 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