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Compound Detail

CHEMBL5848716

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COc1ccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5848716
Phase Preclinical
Structure Type MOL
InChI Key KNRZDHNOISHOGX-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

643.8
MW (Da)
8.62
ALogP
9
HBA
3
HBD
124.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H37N7O4
MW 643.75
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -1.57

Activity Summary

IC50 12 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.98 6.98 105.0 3
Unchecked
CHEMBL612545
 IC50 6.98 6.98 105.0 1
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.27 6.27 535.0 4
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 5.68 5.68 2108.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 105.0 nM 6.98 p38 MAPKα Enzyme Inhibition: The inhibitory activities of test compounds against... -
Mitogen-activated protein kinase 14 IC50 = 105.0 nM 6.98 p38 MAPKalpha Enzyme Inhibition: The inhibitory activities of test compounds aga... -
Mitogen-activated protein kinase 14 IC50 = 105.0 nM 6.98 Enzyme Inhibition Assay: p38 MAPKα: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 14 IC50 = 105.0 nM 6.98 Enzyme Inhibition: p38 MAPKα: The inhibitory activities of test compounds agains... -
Mitogen-activated protein kinase 12 IC50 = 535.0 nM 6.27 p38 MAPKγ Enzyme Inhibition: The inhibitory activities of compounds of the inven... -
Mitogen-activated protein kinase 12 IC50 = 535.0 nM 6.27 p38 MAPKgamma Enzyme Inhibition: The inhibitory activities of compounds of the i... -
Mitogen-activated protein kinase 12 IC50 = 535.0 nM 6.27 Enzyme Inhibition Assay: p38 MAPKγ: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 12 IC50 = 535.0 nM 6.27 Enzyme Inhibition: p38 MAPKγ: The inhibitory activities of compounds of the inve... -
Glycogen synthase kinase-3 alpha IC50 = 2108.0 nM 5.68 GSK 3α Enzyme Inhibition: The GSK3-α protein (500 ng/mL, 2.5 μL) was mixed with ... -
Glycogen synthase kinase-3 alpha IC50 = 2108.0 nM 5.68 GSK 3alpha Enzyme Inhibition: The inhibitory activities of test compounds agains... -
Glycogen synthase kinase-3 alpha IC50 = 2108.0 nM 5.68 Enzyme Inhibition Assay: GSK 3α: The enzyme inhibitory activities of compounds d... -
Glycogen synthase kinase-3 alpha IC50 = 2108.0 nM 5.68 Enzyme Inhibition: GSK 3α: The inhibitory activities of test compounds against t... -

Data from ChEMBL 36 via Core Engine