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Compound Detail

CHEMBL1825147

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Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1825147
Phase Preclinical
Structure Type MOL
InChI Key BKDNDBILDOURLT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.55
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O3
MW 376.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 4 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.85 8.4933 1.4 3
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2772.0 ng.hr.mL-1 Rattus norvegicus
AUC 10367.0 ng.hr.mL-1 Rattus norvegicus
CL 6.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 4069.49 nM Rattus norvegicus
Cmax 3479.79 nM Rattus norvegicus
F 40.0 % Rattus norvegicus
MRT 2.2 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 1.4 nM 8.85 Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter p... -
Mitogen-activated protein kinase 14 IC50 = 1.65 nM 8.78 Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay 21813275
Mitogen-activated protein kinase 14 IC50 = 14.0 nM 7.85 Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha p... 21813275
RAF proto-oncogene serine/threonine-protein kinase IC50 = 120.0 nM 6.92 Inhibition of human c-RAF 21813275

Literature References

PubMed DOI Target Context # Activities
21813275 10.1016/j.bmcl.2011.07.033 Rattus norvegicus 9
21813275 10.1016/j.bmcl.2011.07.033 ADMET 4
21813275 10.1016/j.bmcl.2011.07.033 Mitogen-activated protein kinase 14 2
21813275 10.1016/j.bmcl.2011.07.033 Caco-2 2
21813275 10.1016/j.bmcl.2011.07.033 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine