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Compound Detail

CHEMBL422137

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COc1ccc2cc3cccc4c3c(c2c1)C(=O)N(CCN(C)C)C4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422137
Phase Preclinical
Structure Type MOL
InChI Key DDBZIIMLVZRFIU-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
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 -0.48

Activity Summary

IC50 14 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 8.145 7.1 2
L1210
CHEMBL386
 IC50 7.68 7.48 21.0 2
A549
CHEMBL392
 IC50 7.51 7.51 31.0 1
MCF7
CHEMBL387
 IC50 7.42 7.3633 38.0 3
WiDr
CHEMBL614647
 IC50 7.4 7.305 40.0 2
UACC-375
CHEMBL614127
 IC50 7.28 7.28 52.0 1
OVCAR-3
CHEMBL614213
 IC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7.11 nM 8.15 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 7.28 nM 8.14 Cytotoxicity against human melanoma cells -
L1210 IC50 = 21.0 nM 7.68 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
A549 IC50 = 31.0 nM 7.51 Activity against A549 cancer cell line. 8960558
MCF7 IC50 = 38.0 nM 7.42 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
WiDr IC50 = 40.0 nM 7.4 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 41.0 nM 7.39 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
UACC-375 IC50 = 52.0 nM 7.28 Antitumor activity against human melanoma UACC375 cell line. 8960558
L1210 IC50 = 52.0 nM 7.28 Antitumor activity against murine leukemia L1210 cell line. 8960558
MCF7 IC50 = 52.0 nM 7.28 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 61.0 nM 7.21 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 78.0 nM 7.11 Antitumor activity against human ovarian OVCAR-3 cell lines. 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