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Compound Detail

CHEMBL5591062

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CC(C)(C)OC(=O)N1CCC2(CCN(CCCCCN3c4ccccc4Sc4cccnc43)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591062
Phase Preclinical
Structure Type MOL
InChI Key SDJRUIFPSFBKKS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

522.8
MW (Da)
6.97
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N4O2S
MW 522.76
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.22 5.22 6000.0 1
KLE
CHEMBL2366239
 IC50 5.0 5.0 9990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 6000.0 nM 5.22 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 9990.0 nM 5.0 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