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Compound Detail

CHEMBL4093789

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c1ccc(Cn2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093789
Phase Preclinical
Structure Type MOL
InChI Key KGPOTSYSHGYZIM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.39
ALogP
6
HBA
1
HBD
68.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N5O
MW 405.46
Aromatic Rings 6
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 5.29 5.29 5100.0 1
CA46
CHEMBL612566
 IC50 4.86 4.86 13850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 5100.0 nM 5.29 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
CA46 IC50 = 13850.0 nM 4.86 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170

Literature References

PubMed DOI Target Context # Activities
28514170 10.1021/acs.jmedchem.7b00016 Unchecked 5
28514170 10.1021/acs.jmedchem.7b00016 Raji 1
28514170 10.1021/acs.jmedchem.7b00016 A549 1
28514170 10.1021/acs.jmedchem.7b00016 CA46 1

Data from ChEMBL 36 via Core Engine