Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL526930

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526930
Phase Preclinical
Structure Type MOL
InChI Key DMZNDLZAGFMTCP-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
6.72
ALogP
8
HBA
3
HBD
139.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N8O3
MW 536.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.99

Activity Summary

IC50 4 meas. best 7.15
Kd 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.15 7.075 71.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 6.9 6.9 127.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 Kd 6.76 6.76 174.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.12 5.935 760.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.009861 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 71.0 nM 7.15 Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric... 19462975
Proto-oncogene tyrosine-protein kinase Src IC50 = 101.0 nM 7.0 Inhibition of chicken N-terminal His-tagged cSrc T338M mutant expressed in Esche... 19462975
Mitogen-activated protein kinase 14 Kd = 127.0 nM 6.9 Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli B... 19462975
Proto-oncogene tyrosine-protein kinase Src Kd = 174.0 nM 6.76 Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherich... 19462975
Mitogen-activated protein kinase 14 IC50 = 760.0 nM 6.12 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 1800.0 nM 5.75 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858

Literature References

PubMed DOI Target Context # Activities
19462975 10.1021/jm9002928 Proto-oncogene tyrosine-protein kinase Src 4
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 2
19462975 10.1021/jm9002928 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine