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Compound Detail

CHEMBL25546

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c1cncc(Cc2cccc(CNCCCCNCc3cccc(Cc4cccnc4)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25546
Phase Preclinical
Structure Type MOL
InChI Key CAAUZWKHFANQLS-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
5.32
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4
MW 450.63
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
11965367 10.1016/s0960-894x(02)00156-7 MDA-MB-231 1
11965367 10.1016/s0960-894x(02)00156-7 PC-3 1

Data from ChEMBL 36 via Core Engine