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Compound Detail

CHEMBL4857238

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c1ccc(/N=c2\ssnc2N2CCN(CCNc3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857238
Phase Preclinical
Structure Type MOL
InChI Key WAXBDTSQBHIZFO-XDOYNYLZSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

397.6
MW (Da)
3.67
ALogP
7
HBA
1
HBD
43.8
PSA (Ų)
0.64
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 C20H23N5S2
MW 397.57
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.0 5.0 10000.0 1
5637
CHEMBL612565
 IC50 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.5133 21000.0 3
DU-145
CHEMBL613508
 IC50 4.26 4.26 55000.0 1
PANC-1
CHEMBL614139
 IC50 4.17 4.17 67000.0 1
A-431
CHEMBL614069
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 18000.0 nM 4.75 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 21000.0 nM 4.68 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 25000.0 nM 4.6 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 55000.0 nM 4.26 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
Unchecked IC50 = 55000.0 nM 4.26 Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc... 33951490
PANC-1 IC50 = 67000.0 nM 4.17 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
A-431 IC50 = 87000.0 nM 4.06 Cytotoxicity against human A-431 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