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Compound Detail

CHEMBL5590128

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CC(C)(C)OC(=O)N1CCC2(CCN(CCCCCN3c4cc(C(F)(F)F)ccc4Sc4cccnc43)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590128
Phase Preclinical
Structure Type MOL
InChI Key FWWWAYAZKMYLBN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

590.8
MW (Da)
7.99
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41F3N4O2S
MW 590.76
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.17 5.17 6750.0 1
KLE
CHEMBL2366239
 IC50 4.84 4.84 14450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 6750.0 nM 5.17 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 14450.0 nM 4.84 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