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Compound Detail

CHEMBL2260211

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Cc1cc(C)c2c(=O)c3ccccc3n(CCCCN3CCN(CCO)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2260211
Phase Preclinical
Structure Type MOL
InChI Key ZWEJQZRFHRJNTI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
3.16
ALogP
5
HBA
1
HBD
48.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O2
MW 407.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
HL-60
CHEMBL383
 IC50 4.96 4.96 11010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4000.0 nM 5.4 Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by trypan blue ... -
HL-60 IC50 = 11010.0 nM 4.96 Cytotoxicity against Homo sapiens (human) HL60 cells after 48 hr by trypan blue ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-009-9222-8 DNA 2
- 10.1007/s00044-009-9222-8 HL-60 1
- 10.1007/s00044-009-9222-8 MCF7 1

Data from ChEMBL 36 via Core Engine