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

CHEMBL3931344

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
CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931344
Phase Preclinical
Structure Type MOL
InChI Key SMUHRFNGPGEYHA-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

518.9
MW (Da)
7.08
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClF4N4O2
MW 518.90
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 8.41 7.845 3.9 4
Unchecked
CHEMBL612545
 IC50 8.2 6.4225 6.3 4
Translocator protein
CHEMBL4552
 IC50 6.96 6.96 110.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.21 5.21 6100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6505.0 ng.hr.mL-1 Rattus norvegicus
AUC 32370.0 ng.hr.mL-1 Rattus norvegicus
AUC 107911.0 ng.hr.mL-1 Rattus norvegicus
AUC 5078.0 ng.hr.mL-1 Cavia porcellus
AUC 11628.0 ng.hr.mL-1 Cavia porcellus
AUC 11675.0 ng.hr.mL-1 Cavia porcellus
AUC 21998.0 ng.hr.mL-1 Canis lupus familiaris
AUC 16696.0 ng.hr.mL-1 Macaca fascicularis
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.03 mL.min-1.kg-1 Macaca fascicularis
Cmax 1052.23 nM Rattus norvegicus
Cmax 4877.63 nM Rattus norvegicus
Cmax 10687.99 nM Rattus norvegicus
Cmax 820.97 nM Cavia porcellus
Cmax 1429.95 nM Cavia porcellus
Cmax 1418.39 nM Cavia porcellus
Cmax 2106.38 nM Canis lupus familiaris
Cmax 1749.86 nM Macaca fascicularis
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
F 78.0 % Macaca fascicularis
T1/2 1.12 hr Rattus norvegicus
T1/2 2.49 hr Macaca fascicularis
T1/2 1.1 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 8.0 hr Rattus norvegicus
Tmax 4.0 hr Cavia porcellus
Tmax 4.0 hr Cavia porcellus
Tmax 2.0 hr Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 3.9 nM 8.41 Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... 27865703
Prostaglandin E synthase IC50 = 3.9 nM 8.41 Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as subs... 29100801
Unchecked IC50 = 6.3 nM 8.2 Inhibition of guinea pig mPGES1 29100801
Prostaglandin E synthase IC50 = 10.0 nM 8.0 Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induc... 29100801
Translocator protein IC50 = 110.0 nM 6.96 Displacement of [3H]PK 11195 from rat heart peripheral-type benzodiazepine recep... 29100801
Unchecked IC50 = 222.0 nM 6.65 Inhibition of mPGES1 in guinea pig whole blood assessed as inhibition of LPS-ind... 29100801
Prostaglandin E synthase IC50 = 275.0 nM 6.56 Inhibition of mPGES1 in human whole blood assessed as inhibition of LPS-induced ... 29100801
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of sodium channel in human SK-N-SH cells assessed as reduction in ver... 29100801
Unchecked IC50 = 6000.0 nM 5.22 Displacement of [35S]TBPS from rat cerebral cortex GABA-gated chloride channel 29100801
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 6100.0 nM 5.21 Inhibition of recombinant human 5-LO expressed in Sf9 cells using arachidonic ac... 29100801

Literature References

PubMed DOI Target Context # Activities
29100801 10.1016/j.bmcl.2017.10.062 ADMET 15
29100801 10.1016/j.bmcl.2017.10.062 Rattus norvegicus 15
29100801 10.1016/j.bmcl.2017.10.062 Cavia porcellus 14
29100801 10.1016/j.bmcl.2017.10.062 Unchecked 13
29100801 10.1016/j.bmcl.2017.10.062 Cynomolgus monkey 7
29100801 10.1016/j.bmcl.2017.10.062 No relevant target 7
29100801 10.1016/j.bmcl.2017.10.062 Prostaglandin E synthase 4
29100801 10.1016/j.bmcl.2017.10.062 Canis familiaris 3
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome P450 1A2 2
29100801 10.1016/j.bmcl.2017.10.062 Translocator protein 2
29100801 10.1016/j.bmcl.2017.10.062 Polyunsaturated fatty acid 5-lipoxygenase 2
29100801 10.1016/j.bmcl.2017.10.062 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome P450 2C19 1
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome c oxidase subunit 1 1
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome c oxidase subunit 2 1
29100801 10.1016/j.bmcl.2017.10.062 Prostaglandin E synthase 2 1
29100801 10.1016/j.bmcl.2017.10.062 Prostaglandin E synthase 3 1
29100801 10.1016/j.bmcl.2017.10.062 Adenosine receptor A3 1
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome P450 2C9 1
29100801 10.1016/j.bmcl.2017.10.062 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine