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Compound Detail

CHEMBL5082372

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COc1ccc2nc(C)cc(NCc3c(F)cccc3F)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082372
Phase Preclinical
Structure Type MOL
InChI Key LIVCLQFWAKDGNP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
4.44
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.77
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 C18H16F2N2O
MW 314.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.47

Activity Summary

EC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 4.87 4.87 13600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 13600.0 nM 4.87 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
MCF-10A EC50 = 13600.0 nM 4.87 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