Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2087501

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087501
Phase Preclinical
Structure Type MOL
InChI Key BCIQCPXEEAVJCW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
15
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.03
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.76
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 C21H23FN4O
MW 366.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 8.7 8.7 2.0 1
Blood
CHEMBL613416
 IC50 7.32 7.32 48.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2668.0 ng.hr.mL-1 Rattus norvegicus
AUC 17750.0 ng.hr.mL-1 Rattus norvegicus
AUC 2767.0 ng.hr.mL-1 Canis lupus familiaris
CL 6.5 mL.min-1.kg-1 Rattus norvegicus
CL 6.2 mL.min-1.kg-1 Canis lupus familiaris
Cmax 7043445.04 nM Rattus norvegicus
F 66.0 % Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
T1/2 3.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 13 IC50 = 2.0 nM 8.7 Inhibition of p38alpha 22521646
Blood IC50 = 48.0 nM 7.32 Inhibition of LPS-induced TNFalpha production in human whole blood 22521646

Literature References

PubMed DOI Target Context # Activities
22521646 10.1016/j.bmcl.2012.03.099 Rattus norvegicus 7
22521646 10.1016/j.bmcl.2012.03.099 Canis familiaris 4
22521646 10.1016/j.bmcl.2012.03.099 ADMET 2
22521646 10.1016/j.bmcl.2012.03.099 Caco-2 2
22521646 10.1016/j.bmcl.2012.03.099 CHO 2
22521646 10.1016/j.bmcl.2012.03.099 Plasma 2
22521646 10.1016/j.bmcl.2012.03.099 Mitogen-activated protein kinase 13 1
22521646 10.1016/j.bmcl.2012.03.099 Blood 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 1A2 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 3A4 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2C9 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2C19 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2D6 1
22521646 10.1016/j.bmcl.2012.03.099 RAF proto-oncogene serine/threonine-protein kinase 1
22521646 10.1016/j.bmcl.2012.03.099 Proto-oncogene tyrosine-protein kinase receptor Ret 1

Data from ChEMBL 36 via Core Engine