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Compound Detail

CHEMBL439632

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CN(C)CCN1C(=O)c2cccc3cc4cccc(O)c4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439632
Phase Preclinical
Structure Type MOL
InChI Key XOFRRQGWAOSTKC-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 -0.20

Activity Summary

IC50 14 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.24 8.22 5.7 2
A549
CHEMBL392
 IC50 7.4 7.4 40.0 1
MCF7
CHEMBL387
 IC50 7.1 6.9633 80.0 3
WiDr
CHEMBL614647
 IC50 7.0 6.785 100.0 2
L1210
CHEMBL386
 IC50 6.72 6.72 189.0 2
UACC-375
CHEMBL614127
 IC50 6.27 6.27 540.0 1
OVCAR-3
CHEMBL614213
 IC50 5.72 5.72 1887.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5.72 nM 8.24 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.27 nM 8.2 Cytotoxicity against human melanoma cells -
A549 IC50 = 40.0 nM 7.4 Activity against A549 cancer cell line. 8960558
MCF7 IC50 = 80.0 nM 7.1 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
MCF7 IC50 = 81.0 nM 7.09 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
WiDr IC50 = 100.0 nM 7.0 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
L1210 IC50 = 189.0 nM 6.72 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
L1210 IC50 = 189.0 nM 6.72 Antitumor activity against murine leukemia L1210 cell line. 8960558
MCF7 IC50 = 200.0 nM 6.7 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 270.0 nM 6.57 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
UACC-375 IC50 = 540.0 nM 6.27 Antitumor activity against human melanoma UACC375 cell line. 8960558
OVCAR-3 IC50 = 1887.0 nM 5.72 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