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Compound Detail

CHEMBL5595504

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COc1ccc2c(c1)N(CCCCCN1CCC3(CC1)CCN(C(=O)OC(C)(C)C)CC3)c1ncccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595504
Phase Preclinical
Structure Type MOL
InChI Key LZMNKJPDUDAQKL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

552.8
MW (Da)
6.98
ALogP
7
HBA
0
HBD
58.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44N4O3S
MW 552.79
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.4 5.4 3950.0 1
KLE
CHEMBL2366239
 IC50 5.09 5.09 8060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 3950.0 nM 5.4 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 8060.0 nM 5.09 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