Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5075635

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(NCc2cccc(C#N)c2)c2cc(OCCCN3CCCC3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075635
Phase Preclinical
Structure Type MOL
InChI Key PXGMZCQVCFDKIK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.89
ALogP
5
HBA
1
HBD
61.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O
MW 400.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

EC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 5.07 5.03 8500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 8500.0 nM 5.07 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770
MCF-10A EC50 = 10300.0 nM 4.99 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