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Compound Detail

CHEMBL5219687

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COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219687
Phase Preclinical
Structure Type MOL
InChI Key OEGCALAZCOBAGH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

517.1
MW (Da)
6.69
ALogP
6
HBA
2
HBD
60.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33ClN4O2
MW 517.07
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 5.01 5.01 9700.0 1
HT-1080
CHEMBL614580
 IC50 4.86 4.86 13770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 9700.0 nM 5.01 Anticancer activity against human SH-SY5Y cells assessed as reduction in cell vi... 36208544
HT-1080 IC50 = 13770.0 nM 4.86 Anticancer activity against human HT-1080 cells assessed as reduction in cell vi... 36208544

Literature References

PubMed DOI Target Context # Activities
36208544 10.1016/j.bmc.2022.117043 SH-SY5Y 1
36208544 10.1016/j.bmc.2022.117043 SK-N-AS 1
36208544 10.1016/j.bmc.2022.117043 HT-1080 1

Data from ChEMBL 36 via Core Engine