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Compound Detail

CHEMBL5591987

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Clc1ccc2c(c1)N(CCCCCN1CCC3(CC1)CCN(Cc1ccccc1)CC3)c1ncccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591987
Phase Preclinical
Structure Type MOL
InChI Key LATGNSMSNDGKBB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

547.2
MW (Da)
7.89
ALogP
5
HBA
0
HBD
22.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39ClN4S
MW 547.21
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ishikawa
CHEMBL614649
 IC50 5.62 5.62 2400.0 1
KLE
CHEMBL2366239
 IC50 5.4 5.4 3960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ishikawa IC50 = 2400.0 nM 5.62 Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... 39082833
KLE IC50 = 3960.0 nM 5.4 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