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Compound Detail

CHEMBL104749

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Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104749
Phase Preclinical
Structure Type MOL
InChI Key DYRRBMLFLLRLKB-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.23
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O3
MW 451.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.86

Activity Summary

Kd 6 meas. best 8.0
IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.0 7.51 10.0 5
Mitogen-activated protein kinase 14
CHEMBL2336
 Kd 7.58 7.58 26.0 1
THP-1
CHEMBL614245
 IC50 6.85 6.85 140.0 1
Blood
CHEMBL613416
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 10.0 nM 8.0 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 23.0 nM 7.64 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 23.0 nM 7.64 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
Mitogen-activated protein kinase 14 Kd = 25.7 nM 7.59 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
Mitogen-activated protein kinase 14 Kd = 26.0 nM 7.58 Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... 14561087
THP-1 IC50 = 140.0 nM 6.85 Inhibition of LPS-induced TNFalpha production in human THP1 cells 19356929
Mitogen-activated protein kinase 14 Kd = 210.0 nM 6.68 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Blood IC50 = 10000.0 nM 5.0 Inhibition of LPS-induced TNFalpha production in human whole blood 19356929

Literature References

PubMed DOI Target Context # Activities
14561086 10.1021/jm030120s Mitogen-activated protein kinase 14 4
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
14561087 10.1021/jm030121k Mitogen-activated protein kinase 14 2
19356929 10.1016/j.bmcl.2009.03.104 Blood 1
19356929 10.1016/j.bmcl.2009.03.104 THP-1 1
19356929 10.1016/j.bmcl.2009.03.104 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine