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Compound Detail

CHEMBL3918816

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CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3918816
Phase Preclinical
Structure Type MOL
InChI Key ZSUOOBFOIDLLEI-GPVXIOJZSA-N
4
Targets
11
Activities
3
Assay Types
6
PK Parameters
15
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.61
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31F2NO4
MW 399.48
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.61

Activity Summary

EC50 5 meas. best 10.42
Ki 4 meas. best 9.42
IC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 EC50 10.42 9.67 0.0 4
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 9.42 9.365 0.4 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 IC50 8.89 8.89 1.3 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 6.59 6.59 258.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 5.3 5.3 4971.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 5.13 5.13 7358.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.59 4.59 25900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.2 mL.min-1.g-1 Homo sapiens
CL 115.5 mL.min-1.g-1 Homo sapiens
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype EC50 = 0.038 nM 10.42 SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4... -
Prostaglandin E2 receptor EP4 subtype EC50 = 0.088 nM 10.06 Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as... 30964292
Prostaglandin E2 receptor EP4 subtype EC50 = 0.24 nM 9.62 cAMP Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,... -
Prostaglandin E2 receptor EP4 subtype Ki = 0.378 nM 9.42 Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP4 subtype Ki = 0.49 nM 9.31 Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m... -
Prostaglandin E2 receptor EP4 subtype IC50 = 1.3 nM 8.89 Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m... -
Prostaglandin E2 receptor EP4 subtype EC50 = 2.631 nM 8.58 Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as... 30964292
Prostaglandin E2 receptor EP3 subtype Ki = 258.0 nM 6.59 Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP2 subtype Ki = 4971.0 nM 5.3 Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in HEK293... 30964292
Prostaglandin E2 receptor EP2 subtype EC50 = 7358.0 nM 5.13 Agonist activity at human EP2 receptor expressed in HEK293T/17 cells assessed as... 30964292
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25900.0 nM 4.59 Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail c... 30964292

Literature References

PubMed DOI Target Context # Activities
30964292 10.1021/acs.jmedchem.9b00336 ADMET 29
30964292 10.1021/acs.jmedchem.9b00336 No relevant target 5
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP2 subtype 4
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP4 subtype 3
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 3A 2
30964292 10.1021/acs.jmedchem.9b00336 CHO-K1 2
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 2C19 1
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 2B6 1
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 1A 1
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 2D6 1
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 2C9 1
30964292 10.1021/acs.jmedchem.9b00336 Cytochrome P450 2C8 1
30964292 10.1021/acs.jmedchem.9b00336 Prostaglandin E2 receptor EP3 subtype 1
30964292 10.1021/acs.jmedchem.9b00336 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30964292 10.1021/acs.jmedchem.9b00336 Unchecked 1

Data from ChEMBL 36 via Core Engine