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Compound Detail

CHEMBL439812

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COc1ccc2c3c4c(cccc4cc2c1)C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439812
Phase Preclinical
Structure Type MOL
InChI Key ZVVZBPFEEYGYKK-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 -0.52

Activity Summary

IC50 14 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.2 8.185 6.3 2
A549
CHEMBL392
 IC50 7.57 7.57 27.0 1
L1210
CHEMBL386
 IC50 7.27 7.27 54.0 2
WiDr
CHEMBL614647
 IC50 7.19 7.04 65.0 2
MCF7
CHEMBL387
 IC50 7.14 7.0267 73.0 3
UACC-375
CHEMBL614127
 IC50 6.79 6.79 163.0 1
OVCAR-3
CHEMBL614213
 IC50 6.26 6.26 543.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.27 nM 8.2 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.79 nM 8.17 Cytotoxicity against human melanoma cells -
A549 IC50 = 27.0 nM 7.57 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 54.0 nM 7.27 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
L1210 IC50 = 54.0 nM 7.27 Antitumor activity against murine leukemia L1210 cell line. 8960558
WiDr IC50 = 65.0 nM 7.19 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 73.0 nM 7.14 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 95.0 nM 7.02 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
MCF7 IC50 = 120.0 nM 6.92 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 130.0 nM 6.89 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
UACC-375 IC50 = 163.0 nM 6.79 Antitumor activity against human melanoma UACC375 cell line. 8960558
OVCAR-3 IC50 = 543.0 nM 6.26 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