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Compound Detail

CHEMBL512022

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COc1ccc(N(C)c2ncnc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512022
Phase Preclinical
Structure Type MOL
InChI Key DSOZHEAZGXTKSL-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.41
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O
MW 265.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 8.15
EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.22 8.185 6.0 2
MDA-MB-435
CHEMBL614697
 IC50 8.15 8.15 7.1 1
HeLa
CHEMBL399
 IC50 8.13 8.1 7.4 2
HCT-116
CHEMBL394
 EC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 EC50 8.09 8.09 8.2 1
SK-OV-3
CHEMBL614925
 IC50 7.98 7.91 10.4 2
Tubulin
CHEMBL2094134
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 6.0 nM 8.22 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
T47D EC50 = 7.0 nM 8.15 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
MDA-MB-435 IC50 = 7.1 nM 8.15 Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... 33647840
HeLa IC50 = 7.4 nM 8.13 Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc... 33647840
HCT-116 EC50 = 8.0 nM 8.1 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728
Unchecked EC50 = 8.2 nM 8.09 Induction of microtubule depolymerization in rat A10 cells incubated for over ni... 33647840
HeLa IC50 = 8.6 nM 8.07 Cytotoxicity against human HeLa cells assessed as reduction in cell viability by... 33647840
SK-OV-3 IC50 = 10.4 nM 7.98 Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... 33647840
SK-OV-3 IC50 = 14.3 nM 7.84 Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re... 33647840
Tubulin IC50 = 1000.0 nM 6.0 Inhibition of MAP-rich bovine brain tubulin polymerization preincubated for 30 m... -

Literature References

PubMed DOI Target Context # Activities
33647840 10.1016/j.bmc.2021.116061 Unchecked 4
33647840 10.1016/j.bmc.2021.116061 HeLa 2
33647840 10.1016/j.bmc.2021.116061 SK-OV-3 2
18651728 10.1021/jm8003653 T47D 1
18651728 10.1021/jm8003653 HCT-116 1
33647840 10.1016/j.bmc.2021.116061 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine