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Compound Detail

CHEMBL5593982

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CC(C)(C)OC(=O)N1CCCC12CCN(CCCCCN1c3cc(Cl)ccc3Sc3cccnc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593982
Phase Preclinical
Structure Type MOL
InChI Key SMOPPHSGXKSJQO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

543.2
MW (Da)
7.37
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39ClN4O2S
MW 543.18
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.13 5.13 7400.0 1
KLE
CHEMBL2366239
 IC50 5.07 5.07 8520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 7400.0 nM 5.13 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 8520.0 nM 5.07 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