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Compound Detail

CHEMBL3896657

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O=C(O)CCc1cc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896657
Phase Preclinical
Structure Type MOL
InChI Key HTIVRXDQROURHF-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
5.15
ALogP
3
HBA
1
HBD
59.7
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12F4O4
MW 368.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

EC50 8 meas. best 7.8
IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL5339
 EC50 7.8 7.4 16.0 3
Free fatty acid receptor 4
CHEMBL2052036
 EC50 7.68 7.4733 21.0 3
Free fatty acid receptor 1
CHEMBL4422
 EC50 5.74 5.74 1829.0 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 4.82 4.82 15090.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.42 4.42 38300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Mus musculus
Cmax 8170.0 nM Mus musculus
F 100.0 % Mus musculus
T1/2 1.6 hr Mus musculus
Vd 3.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 4 EC50 = 16.0 nM 7.8 Agonist activity at human GPR120 assessed as induction of beta-arrestin recruitm... 28105274
Free fatty acid receptor 4 EC50 = 21.0 nM 7.68 Agonist activity at mouse GPR120 assessed as induction of beta-arrestin recruitm... 28105274
Free fatty acid receptor 4 EC50 = 43.0 nM 7.37 Agonist activity at mouse GPR120 expressed in CHOK1 cells measured after 60 mins... 27815121
Free fatty acid receptor 4 EC50 = 43.0 nM 7.37 Agonist activity at mouse GPR120 assessed as induction of IP1 accumulation 28105274
Free fatty acid receptor 4 EC50 = 63.0 nM 7.2 Agonist activity at human GPR120 expressed in CHOK1 cells measured after 60 mins... 27815121
Free fatty acid receptor 4 EC50 = 63.0 nM 7.2 Agonist activity at human GPR120 assessed as induction of IP1 accumulation 28105274
Free fatty acid receptor 1 EC50 = 1829.0 nM 5.74 Agonist activity at human GPR40 measured after 60 mins by IP1-HTRF assay 27815121
Free fatty acid receptor 1 EC50 = 1829.0 nM 5.74 Agonist activity at human GPR40 assessed as induction of IP1 accumulation 28105274
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 15090.0 nM 4.82 Inhibition of Cav1.2 (unknown origin) 27815121
Cytochrome P450 2C9 IC50 = 38300.0 nM 4.42 Inhibition of CYP2C9 (unknown origin) 27815121

Literature References

PubMed DOI Target Context # Activities
27815121 10.1016/j.bmcl.2016.10.054 ADMET 9
27815121 10.1016/j.bmcl.2016.10.054 Free fatty acid receptor 4 4
28105274 10.1021/acsmedchemlett.6b00360 Free fatty acid receptor 4 4
27815121 10.1016/j.bmcl.2016.10.054 Mus musculus 3
27815121 10.1016/j.bmcl.2016.10.054 Free fatty acid receptor 1 2
27815121 10.1016/j.bmcl.2016.10.054 Molecular identity unknown 2
27815121 10.1016/j.bmcl.2016.10.054 Voltage-dependent L-type calcium channel subunit alpha-1C 1
27815121 10.1016/j.bmcl.2016.10.054 Sodium channel protein type 5 subunit alpha 1
27815121 10.1016/j.bmcl.2016.10.054 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27815121 10.1016/j.bmcl.2016.10.054 Cytochrome P450 3A4 1
27815121 10.1016/j.bmcl.2016.10.054 Cytochrome P450 2D6 1
27815121 10.1016/j.bmcl.2016.10.054 Cytochrome P450 2C9 1
28105274 10.1021/acsmedchemlett.6b00360 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine