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Compound Detail

CHEMBL315100

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315100
Phase Preclinical
Structure Type MOL
InChI Key PFNBHJNERDWZGD-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
5.12
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.94

Activity Summary

Kd 8 meas. best 8.52
EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 8.52 8.24 3.0 3
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.3 7.634 5.0 5
MAP kinase p38
CHEMBL2094115
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 3.0 nM 8.52 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 3.0 nM 8.52 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
Mitogen-activated protein kinase 14 Kd = 5.0 nM 8.3 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 16.8 nM 7.78 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
MAP kinase p38 Kd = 21.0 nM 7.68 Binding affinity against human Mitogen-activated protein kinase p38 12086485
Mitogen-activated protein kinase 14 Kd = 21.0 nM 7.68 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 22.0 nM 7.66 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
MAP kinase p38 EC50 = 180.0 nM 6.75 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485
Mitogen-activated protein kinase 14 Kd = 177.0 nM 6.75 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 4
12086485 10.1021/jm020057r MAP kinase p38 3
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
12086485 10.1021/jm020057r Mus musculus 2
15115396 10.1021/jm0304358 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine