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Compound Detail

CHEMBL4741664

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Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741664
Phase Preclinical
Structure Type MOL
InChI Key ZRPRUUOXIOWZSS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

551.6
MW (Da)
2.72
ALogP
8
HBA
0
HBD
124.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O6S
MW 551.63
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.57 6.57 270.0 1
SK-OV-3
CHEMBL614925
 IC50 6.5 6.5 320.0 1
T-24
CHEMBL614774
 IC50 6.48 6.48 330.0 1
MGC-803
CHEMBL3706566
 IC50 5.85 5.85 1420.0 1
SMMC-7721
CHEMBL613831
 IC50 5.57 5.57 2710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 270.0 nM 6.57 Antiproliferative activity against human A549 cells by MTT assay 33109400
SK-OV-3 IC50 = 320.0 nM 6.5 Antiproliferative activity against human SK-OV-3 cells by MTT assay 33109400
T-24 IC50 = 330.0 nM 6.48 Antiproliferative activity against human T-24 cells by MTT assay 33109400
MGC-803 IC50 = 1420.0 nM 5.85 Antiproliferative activity against human MGC-803 cells by MTT assay 33109400
SMMC-7721 IC50 = 2710.0 nM 5.57 Antiproliferative activity against human SMMC-7721 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