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Compound Detail

CHEMBL518890

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Fc1ccc(-c2nn3c(OCC(F)(F)F)cccc3c2-c2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518890
Phase Preclinical
Structure Type MOL
InChI Key MUJSVAMMIKEZPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

387.3
MW (Da)
5.14
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F4N3O
MW 387.34
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.16 7.16 70.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 500.0 ng.hr.mL-1 Rattus norvegicus
AUC 1500.0 ng.hr.mL-1 Canis lupus familiaris
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
CL 17.0 mL.min-1.kg-1 Canis lupus familiaris
F 72.0 % Rattus norvegicus
F 32.0 % Canis lupus familiaris
T1/2 2.1 hr Rattus norvegicus
T1/2 6.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 70.0 nM 7.16 Inhibition of GST-fused p38alpha expressed in Escherichia coli 18818075

Literature References

PubMed DOI Target Context # Activities
18818075 10.1016/j.bmcl.2008.09.040 Rattus norvegicus 5
18818075 10.1016/j.bmcl.2008.09.040 Canis familiaris 5
18818075 10.1016/j.bmcl.2008.09.040 ADMET 2
18818075 10.1016/j.bmcl.2008.09.040 Mitogen-activated protein kinase 14 1
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine