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Compound Detail

CHEMBL345020

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Cc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345020
Phase Preclinical
Structure Type MOL
InChI Key TWWMMJNXESIJKU-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.46
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.54
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 C21H20N2O2
MW 332.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.44

Activity Summary

IC50 14 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.17 8.165 6.8 2
A549
CHEMBL392
 IC50 7.47 7.47 34.0 1
L1210
CHEMBL386
 IC50 7.27 7.22 54.0 2
WiDr
CHEMBL614647
 IC50 7.22 7.07 60.0 2
OVCAR-3
CHEMBL614213
 IC50 6.91 6.91 122.0 1
MCF7
CHEMBL387
 IC50 6.85 6.58 140.0 3
UACC-375
CHEMBL614127
 IC50 6.75 6.75 176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.75 nM 8.17 Cytotoxicity against human melanoma cells -
NON-PROTEIN TARGET IC50 = 6.91 nM 8.16 Cytotoxicity against human Ovarian cancer cells -
A549 IC50 = 34.0 nM 7.47 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 54.0 nM 7.27 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
WiDr IC50 = 60.0 nM 7.22 The compound tested for activity againstHuman colon carcinoma sensitive WiDr cel... 8960558
L1210 IC50 = 68.0 nM 7.17 Compound was tested for antitumor activity against Murine leukemia cell line (L1... 8960558
WiDr IC50 = 120.0 nM 6.92 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 122.0 nM 6.91 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
MCF7 IC50 = 140.0 nM 6.85 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
UACC-375 IC50 = 176.0 nM 6.75 Antitumor activity against human melanoma UACC375 cell line. 8960558
MCF7 IC50 = 330.0 nM 6.48 Compound was tested for antitumor activity against Human mammary carcinoma Doxor... 8960558
MCF7 IC50 = 390.0 nM 6.41 Compound was tested for antitumor activity against Human mammary carcinoma sensi... 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