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Compound Detail

CHEMBL2234423

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c1ccc(N2CCN(c3nc4ccccc4o3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2234423
Phase Preclinical
Structure Type MOL
InChI Key YFVQVZNTOQROMY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.15
ALogP
4
HBA
0
HBD
32.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O
MW 279.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.33

Activity Summary

IC50 4 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.29 4.29 51590.0 1
MCF7
CHEMBL387
 IC50 4.28 4.28 52210.0 1
SW480
CHEMBL612544
 IC50 4.27 4.27 54110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 51590.0 nM 4.29 Cytotoxicity against Homo sapiens (human) A549 cell by MTT assay -
MCF7 IC50 = 52210.0 nM 4.28 Cytotoxicity against Homo sapiens (human) MCF7 cell by MTT assay -
SW480 IC50 = 54110.0 nM 4.27 Cytotoxicity against Homo sapiens (human) SW480 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 Rhizopus arrhizus 2
- 10.1007/s00044-010-9367-5 Saccharomyces cerevisiae 2
- 10.1007/s00044-010-9367-5 Candida albicans 2
- 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
- 10.1007/s00044-010-9367-5 Klebsiella pneumoniae 1
- 10.1007/s00044-010-9367-5 Staphylococcus epidermidis 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 Escherichia coli 1

Data from ChEMBL 36 via Core Engine