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Compound Detail

CHEMBL5575221

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CNCCCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575221
Phase Preclinical
Structure Type MOL
InChI Key FSZKEMNXNNJKQW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
4.39
ALogP
6
HBA
1
HBD
55.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O2S2
MW 518.71
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 6.23 6.23 590.0 1
SK-OV-3
CHEMBL614925
 IC50 5.97 5.97 1070.0 1
HepG2
CHEMBL395
 IC50 5.81 5.81 1540.0 1
MGC-803
CHEMBL3706566
 IC50 5.52 5.52 3040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 590.0 nM 6.23 Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a... 37972528
SK-OV-3 IC50 = 1070.0 nM 5.97 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M... 37972528
HepG2 IC50 = 1540.0 nM 5.81 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 37972528
MGC-803 IC50 = 3040.0 nM 5.52 Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M... 37972528

Literature References

PubMed DOI Target Context # Activities
37972528 10.1016/j.ejmech.2023.115937 ADMET 12
37972528 10.1016/j.ejmech.2023.115937 HepG2 3
37972528 10.1016/j.ejmech.2023.115937 SK-OV-3 3
37972528 10.1016/j.ejmech.2023.115937 T-24 3
37972528 10.1016/j.ejmech.2023.115937 MGC-803 1
37972528 10.1016/j.ejmech.2023.115937 A549 1
37972528 10.1016/j.ejmech.2023.115937 A549/CDDP 1

Data from ChEMBL 36 via Core Engine