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Compound Detail

CHEMBL5574843

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CC(C)(C)OC(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574843
Phase Preclinical
Structure Type MOL
InChI Key UPQVJQFHHJGRJA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.49
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O5
MW 425.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 4 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 5.13 5.13 7410.0 1
HepG2
CHEMBL395
 IC50 5.12 5.12 7620.0 1
MGC-803
CHEMBL3706566
 IC50 5.05 5.05 8810.0 1
SK-OV-3
CHEMBL614925
 IC50 5.04 5.04 9130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 7410.0 nM 5.13 Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a... 37972528
HepG2 IC50 = 7620.0 nM 5.12 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 37972528
MGC-803 IC50 = 8810.0 nM 5.05 Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M... 37972528
SK-OV-3 IC50 = 9130.0 nM 5.04 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M... 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