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Compound Detail

CHEMBL87580

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CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87580
Phase Preclinical
Structure Type MOL
InChI Key DHNYNLNKNQJSHF-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.40
ALogP
4
HBA
3
HBD
85.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.91

Activity Summary

IC50 4 meas. best 6.36
Kd 4 meas. best 7.6
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 7.6 7.6 25.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 6.71 6.71 197.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.36 6.16 440.0 2
MAP kinase p38
CHEMBL2094115
 EC50 5.89 5.89 1300.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 5.6 5.315 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 25.0 nM 7.6 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 25.0 nM 7.6 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
Mitogen-activated protein kinase 14 Kd = 197.0 nM 6.71 Binding affinity to p38alpha 19928858
Mitogen-activated protein kinase 14 Kd = 197.0 nM 6.71 Binding affinity to p38alpha 19396179
Mitogen-activated protein kinase 14 IC50 = 440.0 nM 6.36 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 1100.0 nM 5.96 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858
MAP kinase p38 EC50 = 1300.0 nM 5.89 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485
Discoidin domain-containing receptor 2 IC50 = 2500.0 nM 5.6 Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before... 24754677
Discoidin domain-containing receptor 2 IC50 = 9410.0 nM 5.03 Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su... 24754677

Literature References

PubMed DOI Target Context # Activities
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 3
24754677 10.1021/jm500167q Discoidin domain-containing receptor 2 3
12086485 10.1021/jm020057r MAP kinase p38 2
19396179 10.1038/nchembio.162 Proto-oncogene tyrosine-protein kinase Src 2
15115396 10.1021/jm0304358 MAP kinase p38 1
19396179 10.1038/nchembio.162 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine