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Compound Detail

CHEMBL5199746

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CCCn1c(-c2cccc(Cl)c2)nc2cc3nc(-c4cccc(Cl)c4)n(CCC)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199746
Phase Preclinical
Structure Type MOL
InChI Key YKXDFQRMIFKVQC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
7.85
ALogP
4
HBA
0
HBD
35.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24Cl2N4
MW 463.41
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2890.0 1
HepG2
CHEMBL395
 IC50 4.75 4.75 17950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2890.0 nM 5.54 Inhibition of IL-6/JAK/STAT3 signalling pathway in HEK-blue IL-6 cells incubated... 35504209
HepG2 IC50 = 17950.0 nM 4.75 Antitumor activity against human HepG2 cells assessed as reduction in cell viabi... 35504209

Literature References

PubMed DOI Target Context # Activities
35504209 10.1016/j.bmc.2022.116757 Unchecked 2
35504209 10.1016/j.bmc.2022.116757 HepG2 1
35504209 10.1016/j.bmc.2022.116757 ECa-109 cell line 1

Data from ChEMBL 36 via Core Engine