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Compound Detail

CHEMBL4762311

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C=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762311
Phase Preclinical
Structure Type MOL
InChI Key MAVSQZRQGSMPPT-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.37
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 6.22 6.01 600.0 2
HCT-116
CHEMBL394
 IC50 5.57 5.57 2700.0 1
RPMI-8226
CHEMBL614882
 IC50 5.47 5.47 3400.0 1
HeLa
CHEMBL399
 IC50 5.21 5.21 6100.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.4667 14000.0 3
26S proteasome regulatory subunit 6B
CHEMBL3831205
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transitional endoplasmic reticulum ATPase IC50 = 600.0 nM 6.22 Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL2... 33476933
Transitional endoplasmic reticulum ATPase IC50 = 1600.0 nM 5.8 Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turno... 33476933
HCT-116 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HCT-116 cells after 48 hrs by celltiter... 33476933
RPMI-8226 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human RPMI-8226 cells after 48 hrs by celltit... 33476933
HeLa IC50 = 6100.0 nM 5.21 Antiproliferative activity against human HeLa cells after 48 hrs by celltiter-gl... 33476933
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of yeast Cdc48 T532C mutant assessed as reduction in ATPase activity ... 33476933
Unchecked IC50 = 35000.0 nM 4.46 Inhibition of proteasomal turnover of p97-independent ODD-luciferase reporter su... 33476933
26S proteasome regulatory subunit 6B IC50 = 75000.0 nM 4.12 Inhibition of human 19s Rpt3 ATPase activity measured after 60 mins by biomol gr... 33476933
Unchecked IC50 = 82000.0 nM 4.09 Inhibition of His6-tagged p97 C522T mutant (unknown origin) expressed in Escheri... 33476933

Literature References

PubMed DOI Target Context # Activities
33476933 10.1016/j.ejmech.2020.113148 Unchecked 39
33476933 10.1016/j.ejmech.2020.113148 Transitional endoplasmic reticulum ATPase 8
33476933 10.1016/j.ejmech.2020.113148 HCT-116 3
33476933 10.1016/j.ejmech.2020.113148 Vesicle-fusing ATPase 1
33476933 10.1016/j.ejmech.2020.113148 26S proteasome regulatory subunit 6B 1
33476933 10.1016/j.ejmech.2020.113148 20S proteasome 1
33476933 10.1016/j.ejmech.2020.113148 HeLa 1
33476933 10.1016/j.ejmech.2020.113148 RPMI-8226 1

Data from ChEMBL 36 via Core Engine