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Compound Detail

CHEMBL4461312

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C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCCO4)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461312
Phase Preclinical
Structure Type MOL
InChI Key SKWSJZVGNUMLAW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3O2
MW 317.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.26 4.26 54830.0 1
HepG2
CHEMBL395
 IC50 4.16 4.16 69890.0 1
SK-LU-1
CHEMBL614913
 IC50 4.09 4.09 80670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 54830.0 nM 4.26 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229
HepG2 IC50 = 69890.0 nM 4.16 Cytotoxicity against human HepG2 cells after 3 days by MTT assay 30337229
SK-LU-1 IC50 = 80670.0 nM 4.09 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229

Literature References

PubMed DOI Target Context # Activities
30337229 10.1016/j.bmcl.2018.10.016 KB 1
30337229 10.1016/j.bmcl.2018.10.016 HepG2 1
30337229 10.1016/j.bmcl.2018.10.016 SK-LU-1 1

Data from ChEMBL 36 via Core Engine