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Compound Detail

CHEMBL344800

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CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344800
Phase Preclinical
Structure Type MOL
InChI Key CKKYQUBTMVTTRV-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
5.26
ALogP
7
HBA
3
HBD
106.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N6O3
MW 528.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.79

Activity Summary

IC50 3 meas. best 8.1
EC50 2 meas. best 7.96
Kd 2 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL2336
 Kd 9.64 9.64 0.2 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.1 7.62 8.0 2
Tumor necrosis factor
CHEMBL1825
 EC50 7.96 6.88 11.0 2
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 0.23 nM 9.64 Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... 14561087
Discoidin domain-containing receptor 2 IC50 = 8.0 nM 8.1 Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... 24754677
Tumor necrosis factor EC50 = 11.0 nM 7.96 Tested for inhibition of Tumor necrosis factor, alpha in THP cells 14561087
Discoidin domain-containing receptor 2 Kd = 20.0 nM 7.7 Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... 24754677
Discoidin domain-containing receptor 2 IC50 = 72.0 nM 7.14 Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... 24754677
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Ustilago maydis GSK-3beta using Ser/Thr 6 peptide as substrate pre... 33499592
Tumor necrosis factor EC50 = 1600.0 nM 5.8 Tested for inhibition of Tumor necrosis factor, alpha in human whole blood 14561087

Literature References

PubMed DOI Target Context # Activities
14561087 10.1021/jm030121k Tumor necrosis factor 4
24754677 10.1021/jm500167q Discoidin domain-containing receptor 2 3
14561087 10.1021/jm030121k Mitogen-activated protein kinase 14 2
14561087 10.1021/jm030121k Mus musculus 2
33499592 10.1021/acs.jmedchem.0c01568 Glycogen synthase kinase-3 beta 1
33499592 10.1021/acs.jmedchem.0c01568 Unchecked 1

Data from ChEMBL 36 via Core Engine