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Compound Detail

CHEMBL1819603

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CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819603
Phase Preclinical
Structure Type MOL
InChI Key OZLBZTVVEQQRSA-NRFANRHFSA-N
4
Targets
8
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.84
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O5
MW 432.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

Ki 6 meas. best 6.51
IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 6.66 6.66 220.0 2
Prostaglandin D2 receptor
CHEMBL3933
 Ki 6.51 6.51 310.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.28 6.28 520.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.68 5.68 2100.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 5.19 5.19 6400.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 670.0 ng.hr.mL-1 Rattus norvegicus
AUC 8000.0 ng.hr.mL-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 11330.0 nM Rattus norvegicus
F 119.0 % Rattus norvegicus
T1/2 0.27 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 220.0 nM 6.66 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21885288
Prostaglandin D2 receptor IC50 = 220.0 nM 6.66 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21982795
Prostaglandin D2 receptor Ki = 310.0 nM 6.51 Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell... 21885288
Prostaglandin D2 receptor Ki = 310.0 nM 6.51 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21982795
Prostaglandin E2 receptor EP2 subtype Ki = 520.0 nM 6.28 Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO ... 21885288
Prostaglandin E2 receptor EP1 subtype Ki = 2100.0 nM 5.68 Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 6400.0 nM 5.19 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 6400.0 nM 5.19 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21982795

Literature References

PubMed DOI Target Context # Activities
21885288 10.1016/j.bmc.2011.08.007 Rattus norvegicus 8
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin D2 receptor 2
21982795 10.1016/j.bmc.2011.08.065 Prostaglandin D2 receptor 2
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP1 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP2 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP3 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP4 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostacyclin receptor 1
21982795 10.1016/j.bmc.2011.08.065 Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine