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Compound Detail

CHEMBL358993

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COc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358993
Phase Preclinical
Structure Type MOL
InChI Key AJBDREKDSYEHBW-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
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 -0.32

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
L1210
CHEMBL386
 IC50 7.16 6.955 70.0 2
A549
CHEMBL392
 IC50 7.09 7.09 81.0 1
UACC-375
CHEMBL614127
 IC50 6.74 6.74 182.0 1
MCF7
CHEMBL387
 IC50 6.46 6.3 350.0 3
OVCAR-3
CHEMBL614213
 IC50 6.29 6.29 507.0 1
WiDr
CHEMBL614647
 IC50 6.18 6.115 660.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.3 nM 8.2 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.74 nM 8.17 Cytotoxicity against human melanoma cells -
L1210 IC50 = 70.0 nM 7.16 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
A549 IC50 = 81.0 nM 7.09 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 179.0 nM 6.75 Antitumor activity against murine leukemia L1210 cell line. 8960558
UACC-375 IC50 = 182.0 nM 6.74 Antitumor activity against human melanoma UACC375 cell line. 8960558
MCF7 IC50 = 350.0 nM 6.46 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
OVCAR-3 IC50 = 507.0 nM 6.29 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
MCF7 IC50 = 520.0 nM 6.28 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
WiDr IC50 = 660.0 nM 6.18 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 690.0 nM 6.16 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 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 A549 1

Data from ChEMBL 36 via Core Engine