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Compound Detail

CHEMBL147428

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CN(C)CCN1C(=O)c2cccc3cc4ccc(-c5ccccc5)cc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147428
Phase Preclinical
Structure Type MOL
InChI Key XGWPTXVPIVRWBR-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.82
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.37
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 C26H22N2O2
MW 394.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 14 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.24 8.215 5.7 2
MCF7
CHEMBL387
 IC50 7.48 7.12 33.0 3
L1210
CHEMBL386
 IC50 7.16 7.025 70.0 2
A549
CHEMBL392
 IC50 6.92 6.92 120.0 1
WiDr
CHEMBL614647
 IC50 6.75 6.625 180.0 2
OVCAR-3
CHEMBL614213
 IC50 6.46 6.46 348.0 1
UACC-375
CHEMBL614127
 IC50 5.73 5.73 1858.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5.73 nM 8.24 Cytotoxicity against human melanoma cells -
NON-PROTEIN TARGET IC50 = 6.46 nM 8.19 Cytotoxicity against human Ovarian cancer cells -
MCF7 IC50 = 33.0 nM 7.48 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
L1210 IC50 = 70.0 nM 7.16 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
MCF7 IC50 = 70.0 nM 7.16 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
A549 IC50 = 120.0 nM 6.92 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 128.0 nM 6.89 Antitumor activity against murine leukemia L1210 cell line. 8960558
WiDr IC50 = 180.0 nM 6.75 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 190.0 nM 6.72 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 320.0 nM 6.5 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 348.0 nM 6.46 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
UACC-375 IC50 = 1858.0 nM 5.73 Antitumor activity against human melanoma UACC375 cell line. 8960558

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g MCF7 3
8960558 10.1021/jm960623g L1210 2
8960558 10.1021/jm960623g WiDr 2
8960558 10.1021/jm960623g UACC-375 1
8960558 10.1021/jm960623g OVCAR-3 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine