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Compound Detail

CHEMBL40924

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CCOc1c2ccccc2c2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40924
Phase Preclinical
Structure Type MOL
InChI Key CQZISUJEDPJJNF-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.55
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.51
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 C22H22N2O3
MW 362.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.35

Activity Summary

IC50 12 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.64 7.1 23.0 3
WiDr
CHEMBL614647
 IC50 7.48 7.125 33.0 2
L1210
CHEMBL386
 IC50 7.3 7.25 50.0 2
A549
CHEMBL392
 IC50 7.25 7.25 56.0 1
Unchecked
CHEMBL612545
 IC50 6.81 6.81 154.0 1
OVCAR-3
CHEMBL614213
 IC50 6.76 6.76 175.0 1
Tumor cell line
CHEMBL614310
 IC50 6.7 6.7 200.0 1
UACC-375
CHEMBL614127
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 23.0 nM 7.64 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
WiDr IC50 = 33.0 nM 7.48 Tested against WiDr colon carcinoma (resistant) in the sulforhodamine B assay. 8648600
L1210 IC50 = 50.0 nM 7.3 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
A549 IC50 = 56.0 nM 7.25 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
L1210 IC50 = 63.0 nM 7.2 Inhibitory activity against sensitive L1210 cell lines 8648600
MCF7 IC50 = 110.0 nM 6.96 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
Unchecked IC50 = 154.0 nM 6.81 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
WiDr IC50 = 170.0 nM 6.77 Tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
OVCAR-3 IC50 = 175.0 nM 6.76 Inhibitory activity against OVCAR-3 cell line 8648600
Tumor cell line IC50 = 200.0 nM 6.7 An average for IC50 values in the two solid tumor cell lines. 8648600
MCF7 IC50 = 200.0 nM 6.7 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
UACC-375 IC50 = 225.0 nM 6.65 Inhibitory activity against AUC375 cell line 8648600

Literature References

PubMed DOI Target Context # Activities
8648600 10.1021/jm950742g MCF7 3
8648600 10.1021/jm950742g L1210 2
8648600 10.1021/jm950742g WiDr 2
8648600 10.1021/jm950742g UACC-375 1
8648600 10.1021/jm950742g OVCAR-3 1
8648600 10.1021/jm950742g Tumor cell line 1
8648600 10.1021/jm950742g A549 1
8648600 10.1021/jm950742g Unchecked 1
8648600 10.1021/jm950742g Rattus norvegicus 1
8648600 10.1021/jm950742g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine