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Compound Detail

CHEMBL5768918

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COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(O)cc4)n3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5768918
Phase Preclinical
Structure Type MOL
InChI Key YEMXWTXOSTZPEB-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

615.7
MW (Da)
8.01
ALogP
9
HBA
4
HBD
135.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33N7O4
MW 615.69
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.43

Activity Summary

IC50 12 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.22 7.22 60.0 3
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.58 6.58 264.0 4
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 5.62 5.62 2377.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 p38 MAPKα Enzyme Inhibition: The inhibitory activities of test compounds against... -
Mitogen-activated protein kinase 14 IC50 = 60.0 nM 7.22 p38 MAPKalpha Enzyme Inhibition: The inhibitory activities of test compounds aga... -
Mitogen-activated protein kinase 14 IC50 = 60.0 nM 7.22 Enzyme Inhibition Assay: p38 MAPKα: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 14 IC50 = 60.0 nM 7.22 Enzyme Inhibition: p38 MAPKα: The inhibitory activities of test compounds agains... -
Mitogen-activated protein kinase 12 IC50 = 264.0 nM 6.58 p38 MAPKγ Enzyme Inhibition: The inhibitory activities of compounds of the inven... -
Mitogen-activated protein kinase 12 IC50 = 264.0 nM 6.58 p38 MAPKgamma Enzyme Inhibition: The inhibitory activities of compounds of the i... -
Mitogen-activated protein kinase 12 IC50 = 264.0 nM 6.58 Enzyme Inhibition Assay: p38 MAPKγ: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 12 IC50 = 264.0 nM 6.58 Enzyme Inhibition: p38 MAPKγ: The inhibitory activities of compounds of the inve... -
Glycogen synthase kinase-3 alpha IC50 = 2377.0 nM 5.62 GSK 3α Enzyme Inhibition: The GSK3-α protein (500 ng/mL, 2.5 μL) was mixed with ... -
Glycogen synthase kinase-3 alpha IC50 = 2377.0 nM 5.62 GSK 3alpha Enzyme Inhibition: The inhibitory activities of test compounds agains... -
Glycogen synthase kinase-3 alpha IC50 = 2377.0 nM 5.62 Enzyme Inhibition Assay: GSK 3α: The enzyme inhibitory activities of compounds d... -
Glycogen synthase kinase-3 alpha IC50 = 2377.0 nM 5.62 Enzyme Inhibition: GSK 3α: The inhibitory activities of test compounds against t... -

Data from ChEMBL 36 via Core Engine