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Compound Detail

CHEMBL1738943

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccncc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1738943
Phase Preclinical
Structure Type MOL
InChI Key DZVQBRGQNWDWIG-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
5.73
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O2S
MW 490.63
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.11

Activity Summary

IC50 5 meas. best 8.7
Kd 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.7 7.87 2.0 3
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 7.2 7.2 63.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.17 7.17 68.0 1
MAP kinase p38
CHEMBL2094115
 IC50 6.23 6.23 586.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 6.23 6.23 586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Discoidin domain-containing receptor 2 IC50 = 2.0 nM 8.7 Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... 24754677
Discoidin domain-containing receptor 2 IC50 = 19.0 nM 7.72 Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... 24754677
Discoidin domain-containing receptor 2 Kd = 63.0 nM 7.2 Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... 24754677
Discoidin domain-containing receptor 2 IC50 = 65.0 nM 7.19 Inhibition of DDR2 (unknown origin) after 120 mins by radiometric assay in prese... 24754677
Epithelial discoidin domain-containing receptor 1 IC50 = 68.0 nM 7.17 Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in prese... 24754677
MAP kinase p38 IC50 = 586.0 nM 6.23 Inhibition of MAPK p38 (unknown origin) 29133046
Mitogen-activated protein kinase 14 Kd = 586.0 nM 6.23 Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi... 22154891

Literature References

PubMed DOI Target Context # Activities
24754677 10.1021/jm500167q Discoidin domain-containing receptor 2 4
22154891 10.1016/j.ejmech.2011.11.019 Mitogen-activated protein kinase 14 1
24754677 10.1021/jm500167q Epithelial discoidin domain-containing receptor 1 1
29133046 10.1016/j.ejmech.2017.10.061 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine