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Compound Detail

CHEMBL5594405

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Clc1ccc(CN2CCC3(CCN(CCCCCN4c5cc(Cl)ccc5Sc5cccnc54)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594405
Phase Preclinical
Structure Type MOL
InChI Key CWXCOTDEEMOITQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
8.54
ALogP
5
HBA
0
HBD
22.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38Cl2N4S
MW 581.66
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.59 5.59 2570.0 1
KLE
CHEMBL2366239
 IC50 5.46 5.46 3490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 2570.0 nM 5.59 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 3490.0 nM 5.46 Inhibition of cell proliferation in human KLE cells incubated for 48 hrs by CCK-... 39082833

Literature References

PubMed DOI Target Context # Activities
39082833 10.1021/acs.jmedchem.4c00638 Ishikawa 1
39082833 10.1021/acs.jmedchem.4c00638 KLE 1

Data from ChEMBL 36 via Core Engine