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Compound Detail

CHEMBL4782106

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CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)c5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782106
Phase Preclinical
Structure Type MOL
InChI Key ANMFEBJAOTVUTH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
2.87
ALogP
7
HBA
0
HBD
107.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N5O5
MW 501.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.39 6.39 410.0 1
T-24
CHEMBL614774
 IC50 6.38 6.38 420.0 1
MGC-803
CHEMBL3706566
 IC50 6.06 6.06 870.0 1
SMMC-7721
CHEMBL613831
 IC50 5.8 5.8 1570.0 1
SK-OV-3
CHEMBL614925
 IC50 5.73 5.73 1880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 410.0 nM 6.39 Antiproliferative activity against human A549 cells by MTT assay 33109400
T-24 IC50 = 420.0 nM 6.38 Antiproliferative activity against human T-24 cells by MTT assay 33109400
MGC-803 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MGC-803 cells by MTT assay 33109400
SMMC-7721 IC50 = 1570.0 nM 5.8 Antiproliferative activity against human SMMC-7721 cells by MTT assay 33109400
SK-OV-3 IC50 = 1880.0 nM 5.73 Antiproliferative activity against human SK-OV-3 cells by MTT assay 33109400

Literature References

PubMed DOI Target Context # Activities
33109400 10.1016/j.ejmech.2020.112951 MGC-803 31
33109400 10.1016/j.ejmech.2020.112951 DNA 6
33109400 10.1016/j.ejmech.2020.112951 Unchecked 3
33109400 10.1016/j.ejmech.2020.112951 DNA topoisomerase 1 2
33109400 10.1016/j.ejmech.2020.112951 SMMC-7721 1
33109400 10.1016/j.ejmech.2020.112951 T-24 1
33109400 10.1016/j.ejmech.2020.112951 SK-OV-3 1
33109400 10.1016/j.ejmech.2020.112951 A549 1
33109400 10.1016/j.ejmech.2020.112951 ADMET 1

Data from ChEMBL 36 via Core Engine