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Compound Detail

CHEMBL146559

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CN(C)CCN1C(=O)c2cccc3cc4c(O)cccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146559
Phase Preclinical
Structure Type MOL
InChI Key LJKXNZMCUJHMAV-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.86
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O3
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.24

Activity Summary

IC50 14 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.18 8.18 6.6 2
A549
CHEMBL392
 IC50 7.22 7.22 60.0 1
L1210
CHEMBL386
 IC50 7.17 7.07 67.0 2
MCF7
CHEMBL387
 IC50 7.08 6.88 83.0 3
WiDr
CHEMBL614647
 IC50 6.89 6.47 130.0 2
OVCAR-3
CHEMBL614213
 IC50 6.67 6.67 216.0 1
UACC-375
CHEMBL614127
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.67 nM 8.18 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.57 nM 8.18 Cytotoxicity against human melanoma cells -
A549 IC50 = 60.0 nM 7.22 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 67.0 nM 7.17 Antitumor activity against murine leukemia L1210 cell line. 8960558
MCF7 IC50 = 83.0 nM 7.08 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
L1210 IC50 = 108.0 nM 6.97 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
MCF7 IC50 = 120.0 nM 6.92 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
WiDr IC50 = 130.0 nM 6.89 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
OVCAR-3 IC50 = 216.0 nM 6.67 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
MCF7 IC50 = 230.0 nM 6.64 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
UACC-375 IC50 = 270.0 nM 6.57 Antitumor activity against human melanoma UACC375 cell line. 8960558
WiDr IC50 = 900.0 nM 6.05 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr 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 Rattus norvegicus 1
8960558 10.1021/jm960623g Unchecked 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine