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Compound Detail

CHEMBL105248

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CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105248
Phase Preclinical
Structure Type MOL
InChI Key BLSGQTZPQMDWPC-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
5.50
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.33
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 C29H33N5O3
MW 499.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.67

Activity Summary

Kd 5 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL2336
 Kd 8.47 8.47 3.4 1
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.47 8.03 3.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 3.4 nM 8.47 Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... 14561087
Mitogen-activated protein kinase 14 Kd = 3.4 nM 8.47 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
Mitogen-activated protein kinase 14 Kd = 5.9 nM 8.23 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
Mitogen-activated protein kinase 14 Kd = 6.0 nM 8.22 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 62.8 nM 7.2 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086

Literature References

PubMed DOI Target Context # Activities
14561086 10.1021/jm030120s Mitogen-activated protein kinase 14 3
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
14561087 10.1021/jm030121k Mitogen-activated protein kinase 14 2

Data from ChEMBL 36 via Core Engine