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Compound Detail

CHEMBL2235931

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O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2235931
Phase Preclinical
Structure Type MOL
InChI Key BFYOIXVTVHSARK-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
4.11
ALogP
5
HBA
0
HBD
41.6
PSA (Ų)
0.64
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 C20H21Cl2N3O2
MW 406.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.82

Activity Summary

IC50 4 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.24 4.24 57370.0 1
A549
CHEMBL392
 IC50 4.13 4.13 74320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 57370.0 nM 4.24 Cytotoxicity against Homo sapiens (human) MCF7 cell by MTT assay -
A549 IC50 = 74320.0 nM 4.13 Cytotoxicity against Homo sapiens (human) A549 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 Pseudomonas aeruginosa 1
- 10.1007/s00044-010-9367-5 Escherichia coli 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

Data from ChEMBL 36 via Core Engine