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Compound Detail

CHEMBL288217

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COc1c2ccccc2c2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288217
Phase Preclinical
Structure Type MOL
InChI Key PDVLBQLZHGQWHF-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.16
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O3
MW 348.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.22

Activity Summary

IC50 12 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.04 7.04 91.0 1
L1210
CHEMBL386
 IC50 6.96 6.945 109.0 2
OVCAR-3
CHEMBL614213
 IC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.87 6.87 134.0 1
Tumor cell line
CHEMBL614310
 IC50 6.84 6.84 143.0 1
MCF7
CHEMBL387
 IC50 6.82 6.7133 150.0 3
UACC-375
CHEMBL614127
 IC50 6.81 6.81 156.0 1
WiDr
CHEMBL614647
 IC50 6.75 6.665 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 91.0 nM 7.04 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
L1210 IC50 = 109.0 nM 6.96 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
L1210 IC50 = 117.0 nM 6.93 Inhibitory activity against sensitive L1210 cell lines 8648600
OVCAR-3 IC50 = 130.0 nM 6.89 Inhibitory activity against OVCAR-3 cell line 8648600
Unchecked IC50 = 134.0 nM 6.87 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
Tumor cell line IC50 = 143.0 nM 6.84 An average for IC50 values in the two solid tumor cell lines. 8648600
MCF7 IC50 = 150.0 nM 6.82 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
UACC-375 IC50 = 156.0 nM 6.81 Inhibitory activity against AUC375 cell line 8648600
MCF7 IC50 = 180.0 nM 6.75 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
WiDr IC50 = 180.0 nM 6.75 Tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
WiDr IC50 = 260.0 nM 6.58 Tested against WiDr colon carcinoma (resistant) in the sulforhodamine B assay. 8648600
MCF7 IC50 = 270.0 nM 6.57 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 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