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Compound Detail

CHEMBL3933704

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O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3933704
Phase Preclinical
Structure Type MOL
InChI Key UMQLASXGJFGXFL-IYARVYRRSA-N
8
Targets
14
Activities
3
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.01
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.66
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FNO5
MW 415.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

Ki 8 meas. best 8.59
EC50 4 meas. best 8.57
IC50 2 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.59 7.665 2.6 2
Prostacyclin receptor
CHEMBL1995
 EC50 8.57 8.315 2.7 2
Prostacyclin receptor
CHEMBL1995
 Ki 8.15 8.15 7.0 1
Platelet
CHEMBL4296519
 IC50 7.98 7.98 10.5 1
Prostacyclin receptor
CHEMBL1995
 IC50 7.75 7.75 18.0 1
Prostacyclin receptor
CHEMBL3322
 Ki 7.29 7.29 51.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 6.68 6.68 210.0 1
Prostacyclin receptor
CHEMBL3322
 EC50 6.55 6.55 284.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 6.24 6.24 570.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 5.92 5.92 1200.0 1
Prostaglandin D2 receptor
CHEMBL4427
 Ki 5.73 5.73 1850.0 1
Prostaglandin D2 receptor
CHEMBL4427
 EC50 5.56 5.56 2760.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.9 ug.hr/kg Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 8183.7 nM Rattus norvegicus
F 39.0 % Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus
T1/2 3.4 hr Rattus norvegicus
Tmax 0.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.6 nM 8.59 Displacement of [3H]-iloprost from recombinant monkey IP receptor expressed in C... 28072531
Prostacyclin receptor EC50 = 2.7 nM 8.57 Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 ... -
Prostacyclin receptor Ki = 7.0 nM 8.15 Displacement of [3H]-iloprost from recombinant human IP receptor expressed in CH... 28072531
Prostacyclin receptor EC50 = 8.7 nM 8.06 Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... 28072531
Platelet IC50 = 10.5 nM 7.98 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre... -
Prostacyclin receptor IC50 = 18.0 nM 7.75 Agonist activity at IP receptor in human primary platelets assessed as inhibitio... 28072531
Prostacyclin receptor Ki = 51.0 nM 7.29 Displacement of [3H]-iloprost from recombinant rat IP receptor expressed in CHO-... 28072531
Unchecked Ki = 183.0 nM 6.74 Displacement of [3H]-iloprost from recombinant dog IP receptor expressed in CHO-... 28072531
Prostaglandin E2 receptor EP3 subtype Ki = 210.0 nM 6.68 Displacement of [3H]-PGE2 from recombinant human EP3v6 receptor expressed in HEK... 28072531
Prostacyclin receptor EC50 = 284.0 nM 6.55 Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assess... 28072531
Prostaglandin E2 receptor EP2 subtype Ki = 570.0 nM 6.24 Displacement of [3H]-PGE2 from recombinant human EP2 receptor expressed in HEK29... 28072531
Prostaglandin E2 receptor EP4 subtype Ki = 1200.0 nM 5.92 Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in rat c... 28072531
Prostaglandin D2 receptor Ki = 1850.0 nM 5.73 Displacement of [3H]-PGD2 from recombinant human DP1 receptor 28072531
Prostaglandin D2 receptor EC50 = 2760.0 nM 5.56 Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells ass... 28072531

Literature References

PubMed DOI Target Context # Activities
28072531 10.1021/acs.jmedchem.6b00871 Prostacyclin receptor 9
28072531 10.1021/acs.jmedchem.6b00871 Rattus norvegicus 9
28072531 10.1021/acs.jmedchem.6b00871 Unchecked 4
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin D2 receptor 3
28072531 10.1021/acs.jmedchem.6b00871 ADMET 2
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin E2 receptor EP2 subtype 2
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin E2 receptor EP3 subtype 2
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin E2 receptor EP4 subtype 2
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin E2 receptor EP1 subtype 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 1A2 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 2D6 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 3A4 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 2C8 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 2C9 1
28072531 10.1021/acs.jmedchem.6b00871 Cytochrome P450 2C19 1
28072531 10.1021/acs.jmedchem.6b00871 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine