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Compound Detail

CHEMBL3890685

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O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(F)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890685
Phase Preclinical
Structure Type MOL
InChI Key NRKJNRVVXRLPRD-QAQDUYKDSA-N
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
5.66
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.56
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 C23H25ClFNO5
MW 449.91
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

EC50 3 meas. best 8.57
IC50 2 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
 EC50 8.57 7.995 2.7 2
Platelet
CHEMBL4296519
 IC50 7.98 7.98 10.5 1
Prostacyclin receptor
CHEMBL1995
 IC50 6.85 6.85 142.0 1
Prostacyclin receptor
CHEMBL3322
 EC50 5.88 5.88 1330.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostacyclin receptor EC50 = 2.7 nM 8.57 Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 ... -
Platelet IC50 = 10.5 nM 7.98 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre... -
Prostacyclin receptor EC50 = 38.0 nM 7.42 Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... 28072531
Prostacyclin receptor IC50 = 142.0 nM 6.85 Agonist activity at IP receptor in human primary platelets assessed as inhibitio... 28072531
Prostacyclin receptor EC50 = 1330.0 nM 5.88 Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assess... 28072531

Literature References

PubMed DOI Target Context # Activities
28072531 10.1021/acs.jmedchem.6b00871 Prostacyclin receptor 6
28072531 10.1021/acs.jmedchem.6b00871 ADMET 2
28072531 10.1021/acs.jmedchem.6b00871 Prostaglandin D2 receptor 1
28072531 10.1021/acs.jmedchem.6b00871 Unchecked 1

Data from ChEMBL 36 via Core Engine