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Compound Detail

CHEMBL5591231

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C#CCN1CCC2(CC1)CCN(CCCCCN1c3cc(Cl)ccc3Sc3cccnc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591231
Phase Preclinical
Structure Type MOL
InChI Key KJOHHCLPKPHHHB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

495.1
MW (Da)
6.32
ALogP
5
HBA
0
HBD
22.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN4S
MW 495.14
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.34 5.34 4580.0 1
KLE
CHEMBL2366239
 IC50 5.08 5.08 8310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 4580.0 nM 5.34 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 8310.0 nM 5.08 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