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Compound Detail

CHEMBL3330925

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COc1ccc(NC(=O)CN2CCN(c3nn4c(C)nnc4c4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330925
Phase Preclinical
Structure Type MOL
InChI Key BDHKWQBTSOYLIM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.36
ALogP
8
HBA
1
HBD
87.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O2
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.04 4.04 91100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 91100.0 nM 4.04 Anticancer activity against human EC9706 cells assessed as inhibition of cell pr... 25086915

Literature References

PubMed DOI Target Context # Activities
25086915 10.1016/j.ejmech.2014.07.031 HeLa 1
25086915 10.1016/j.ejmech.2014.07.031 NON-PROTEIN TARGET 1
25086915 10.1016/j.ejmech.2014.07.031 MGC-803 1
25086915 10.1016/j.ejmech.2014.07.031 MCF7 1

Data from ChEMBL 36 via Core Engine