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Compound Detail

CHEMBL27896

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c1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27896
Phase Preclinical
Structure Type MOL
InChI Key YAORDQFXLRHICI-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.15
ALogP
4
HBA
0
HBD
32.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.76 4.76 17310.0 1
A549
CHEMBL392
 IC50 4.49 4.49 32350.0 1
MCF7
CHEMBL387
 IC50 4.33 4.33 46210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 17310.0 nM 4.76 Cytotoxicity against Homo sapiens (human) HeLa cell by MTT assay -
A549 IC50 = 32350.0 nM 4.49 Cytotoxicity against Homo sapiens (human) A549 cell by MTT assay -
MCF7 IC50 = 46210.0 nM 4.33 Cytotoxicity against Homo sapiens (human) MCF7 cell by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9367-5 Aspergillus niger 2
- 10.1007/s00044-010-9367-5 Saccharomyces cerevisiae 2
- 10.1007/s00044-010-9367-5 Candida albicans 2
- 10.1007/s00044-010-9367-5 Rhizopus arrhizus 2
8176710 10.1021/jm00035a012 Rattus norvegicus 2
8176710 10.1021/jm00035a012 D(2) dopamine receptor 1
- 10.1007/s00044-010-9353-y SW480 1
- 10.1007/s00044-010-9353-y A549 1
- 10.1007/s00044-010-9353-y MCF7 1
- 10.1007/s00044-010-9353-y HeLa 1
8176710 10.1021/jm00035a012 Cavia porcellus 1
8176710 10.1021/jm00035a012 Serotonin 1 (5-HT1) receptor 1
8176710 10.1021/jm00035a012 Serotonin 3 (5-HT3) receptor 1
- 10.1007/s00044-010-9367-5 Klebsiella pneumoniae 1
- 10.1007/s00044-010-9367-5 Escherichia coli 1
- 10.1007/s00044-010-9367-5 Staphylococcus aureus 1
- 10.1007/s00044-010-9367-5 Bacillus subtilis 1
- 10.1007/s00044-010-9367-5 Pseudomonas aeruginosa 1
- 10.1007/s00044-010-9367-5 Staphylococcus epidermidis 1

Data from ChEMBL 36 via Core Engine