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Compound Detail

CHEMBL4854557

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O=C(OCCN1CCN(c2nss/c2=N\c2ccccc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854557
Phase Preclinical
Structure Type MOL
InChI Key DUBBOCDVHUOYKR-XDOYNYLZSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.42
ALogP
8
HBA
0
HBD
58.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2S2
MW 426.57
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5637
CHEMBL612565
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 17000.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.51 23000.0 3
DU-145
CHEMBL613508
 IC50 4.52 4.52 30000.0 1
A-431
CHEMBL614069
 IC50 4.44 4.44 36000.0 1
PANC-1
CHEMBL614139
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5637 IC50 = 13000.0 nM 4.89 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
MCF7 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 23000.0 nM 4.64 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 30000.0 nM 4.52 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Unchecked IC50 = 34000.0 nM 4.47 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
A-431 IC50 = 36000.0 nM 4.44 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 38000.0 nM 4.42 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
PANC-1 IC50 = 60000.0 nM 4.22 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490

Literature References

PubMed DOI Target Context # Activities
33951490 10.1016/j.bmcl.2021.128078 Unchecked 3
33951490 10.1016/j.bmcl.2021.128078 MCF7 1
33951490 10.1016/j.bmcl.2021.128078 5637 1
33951490 10.1016/j.bmcl.2021.128078 DU-145 1
33951490 10.1016/j.bmcl.2021.128078 PANC-1 1
33951490 10.1016/j.bmcl.2021.128078 A-431 1

Data from ChEMBL 36 via Core Engine