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Compound Detail

CHEMBL5571742

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CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571742
Phase Preclinical
Structure Type MOL
InChI Key CZOCPQOXCPESKW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.05
ALogP
6
HBA
0
HBD
73.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 5.16 5.16 6910.0 1
SK-OV-3
CHEMBL614925
 IC50 4.99 4.99 10250.0 1
MGC-803
CHEMBL3706566
 IC50 4.96 4.96 10910.0 1
HepG2
CHEMBL395
 IC50 4.94 4.94 11380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 6910.0 nM 5.16 Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a... 37972528
SK-OV-3 IC50 = 10250.0 nM 4.99 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M... 37972528
MGC-803 IC50 = 10910.0 nM 4.96 Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M... 37972528
HepG2 IC50 = 11380.0 nM 4.94 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 37972528

Literature References

PubMed DOI Target Context # Activities
37972528 10.1016/j.ejmech.2023.115937 MGC-803 1
37972528 10.1016/j.ejmech.2023.115937 HepG2 1
37972528 10.1016/j.ejmech.2023.115937 SK-OV-3 1
37972528 10.1016/j.ejmech.2023.115937 T-24 1

Data from ChEMBL 36 via Core Engine