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Compound Detail

CHEMBL5583814

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CC(C)(C)OC(=O)N1CCC2(CC1)CCN2CCCCCN1c2cc(Cl)ccc2Sc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583814
Phase Preclinical
Structure Type MOL
InChI Key INBGEIXTAOVPBB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

529.1
MW (Da)
6.98
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 C28H37ClN4O2S
MW 529.15
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KLE
CHEMBL2366239
 IC50 5.21 5.21 6230.0 1
Ishikawa
CHEMBL614649
 IC50 5.21 5.21 6130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 6130.0 nM 5.21 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 6230.0 nM 5.21 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