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Compound Detail

CHEMBL1825153

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Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1825153
Phase Preclinical
Structure Type MOL
InChI Key AFIBQAJPKHFDSS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.95
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.75
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 C24H24F2N2O2
MW 410.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.74 8.4933 1.8 3
CHO
CHEMBL613853
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5017.0 ng.hr.mL-1 Rattus norvegicus
CL 3.333 mL.min-1.kg-1 Rattus norvegicus
Cmax 1062.22 nM Rattus norvegicus
MRT 21.0 hr Rattus norvegicus
T1/2 14.4 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 = 1.8 nM 8.74 Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay 21813275
Mitogen-activated protein kinase 14 IC50 = 1.8 nM 8.74 Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter p... -
Mitogen-activated protein kinase 14 IC50 = 10.0 nM 8.0 Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha p... 21813275
CHO IC50 = 7000.0 nM 5.16 Cytotoxicity against CHO cells 21813275

Literature References

PubMed DOI Target Context # Activities
21813275 10.1016/j.bmcl.2011.07.033 Rattus norvegicus 6
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 CHO 1

Data from ChEMBL 36 via Core Engine