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Compound Detail

CHEMBL3930990

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COc1ccc(N(C(=O)OC[C@H]2CC[C@@H](COCC(=O)O)CC2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3930990
Phase Preclinical
Structure Type MOL
InChI Key JXNOKAGQNHMCNO-KDURUIRLSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO6
MW 427.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

EC50 2 meas. best 8.57
IC50 1 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
 EC50 8.57 7.18 2.7 2
Platelet
CHEMBL4296519
 IC50 7.98 7.98 10.5 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - 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 = 1630.0 nM 5.79 Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... 28072531

Literature References

PubMed DOI Target Context # Activities
28072531 10.1021/acs.jmedchem.6b00871 Prostacyclin receptor 5
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