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Compound Detail

CHEMBL422843

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CN(C)CCN1C(=O)c2c(O)ccc3cc4ccccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422843
Phase Preclinical
Structure Type MOL
InChI Key FWVFINSGMNAREF-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 -0.15

Activity Summary

IC50 14 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.32 8.305 4.8 2
A549
CHEMBL392
 IC50 6.09 6.09 820.0 1
MCF7
CHEMBL387
 IC50 5.92 5.7633 1200.0 3
WiDr
CHEMBL614647
 IC50 5.65 5.49 2220.0 2
OVCAR-3
CHEMBL614213
 IC50 5.26 5.26 5500.0 1
L1210
CHEMBL386
 IC50 5.17 5.0 6739.0 2
UACC-375
CHEMBL614127
 IC50 5.12 5.12 7547.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4.83 nM 8.32 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 5.12 nM 8.29 Cytotoxicity against human melanoma cells -
A549 IC50 = 820.0 nM 6.09 Activity against A549 cancer cell line. 8960558
MCF7 IC50 = 1200.0 nM 5.92 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 1500.0 nM 5.82 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
WiDr IC50 = 2220.0 nM 5.65 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 2800.0 nM 5.55 Compound was tested for antitumor activityHuman mammary carcinoma Doxorubicin re... 8960558
WiDr IC50 = 4700.0 nM 5.33 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 5500.0 nM 5.26 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
L1210 IC50 = 6739.0 nM 5.17 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
UACC-375 IC50 = 7547.0 nM 5.12 Antitumor activity against human melanoma UACC375 cell line. 8960558
L1210 IC50 = 14825.0 nM 4.83 Compound was tested for antitumor activity against Murine leukemia cell line (L1... 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