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Compound Detail

CHEMBL241800

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COc1ccc(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241800
Phase Preclinical
Structure Type MOL
InChI Key MQNKGMUHRVXPEK-CSKARUKUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.40
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.60
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 C22H25NO2
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4200.0 1
ADMET
CHEMBL612558
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human HCT116 cells 17804245
MCF7 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MCF7 cells 17804245
ADMET IC50 = 9800.0 nM 5.01 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
17964170 10.1016/j.bmc.2007.10.006 ATP-dependent translocase ABCB1 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine