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Compound Detail

CHEMBL5087382

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Cc1cc(NCc2ccc(F)cc2)c2cc(OCCCCCCN=[N+]=[N-])ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087382
Phase Preclinical
Structure Type MOL
InChI Key JOEHWZDSSHMQIZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
6.54
ALogP
4
HBA
1
HBD
82.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN5O
MW 407.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 5.4 5.395 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 4000.0 nM 5.4 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
MCF-10A EC50 = 4100.0 nM 5.39 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