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Compound Detail

CHEMBL318810

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

Basic Information

ChEMBL ID CHEMBL318810
Phase Preclinical
Structure Type MOL
InChI Key IDTKLCNLVPKYPA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
5.68
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N5O3
MW 513.64
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.77

Activity Summary

Kd 6 meas. best 10.05
EC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 10.05 9.495 0.1 4
MAP kinase p38
CHEMBL2094115
 Kd 10.0 10.0 0.1 1
Mitogen-activated protein kinase 14
CHEMBL2336
 Kd 9.64 9.64 0.2 1
Tumor necrosis factor
CHEMBL1825
 EC50 8.05 6.76 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 0.09 nM 10.05 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 0.097 nM 10.01 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
MAP kinase p38 Kd = 0.1 nM 10.0 Binding affinity to P38 mitogen activated protein kinase (unknown origin) 31188592
Mitogen-activated protein kinase 14 Kd = 0.23 nM 9.64 Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... 14561087
Mitogen-activated protein kinase 14 Kd = 0.231 nM 9.64 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
Mitogen-activated protein kinase 14 Kd = 5.3 nM 8.28 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Tumor necrosis factor EC50 = 9.0 nM 8.05 Tested for inhibition of Tumor necrosis factor, alpha in THP cells 14561087
Tumor necrosis factor EC50 = 3400.0 nM 5.47 Tested for inhibition of Tumor necrosis factor, alpha in human whole blood 14561087

Literature References

PubMed DOI Target Context # Activities
14561087 10.1021/jm030121k Tumor necrosis factor 4
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
14561087 10.1021/jm030121k Mus musculus 2
31188592 10.1021/acs.jmedchem.8b01732 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine