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Compound Detail

CHEMBL420047

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420047
Phase Preclinical
Structure Type MOL
InChI Key RHSMFYIHIIADSH-UHFFFAOYSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
6.28
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O
MW 398.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

Kd 8 meas. best 9.0
IC50 2 meas. best 6.5
EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 9.0 9.0 1.0 3
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 9.0 8.215 1.0 4
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 6.6 6.6 252.0 1
THP-1
CHEMBL614245
 IC50 6.5 6.5 320.0 1
MAP kinase p38
CHEMBL2094115
 EC50 6.43 6.43 370.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 6.39 6.39 408.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 1.0 nM 9.0 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 1.0 nM 9.0 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
MAP kinase p38 Kd = 1.0 nM 9.0 Binding affinity against human Mitogen-activated protein kinase p38 12086485
Mitogen-activated protein kinase 14 Kd = 1.0 nM 9.0 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 1.1 nM 8.96 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
Mitogen-activated protein kinase 14 Kd = 10.6 nM 7.97 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
Mitogen-activated protein kinase 14 Kd = 118.0 nM 6.93 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Discoidin domain-containing receptor 2 Kd = 252.0 nM 6.6 Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8... 24754677
THP-1 IC50 = 320.0 nM 6.5 Inhibition of LPS-induced TNFalpha production in THP1 cells 17560108
MAP kinase p38 EC50 = 370.0 nM 6.43 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485
Discoidin domain-containing receptor 2 IC50 = 408.0 nM 6.39 Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... 24754677

Literature References

PubMed DOI Target Context # Activities
12086485 10.1021/jm020057r MAP kinase p38 3
14561086 10.1021/jm030120s Mitogen-activated protein kinase 14 3
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
24754677 10.1021/jm500167q Discoidin domain-containing receptor 2 3
15115396 10.1021/jm0304358 MAP kinase p38 1
17560108 10.1016/j.bmcl.2007.05.042 THP-1 1
17560108 10.1016/j.bmcl.2007.05.042 Blood 1

Data from ChEMBL 36 via Core Engine