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Compound Detail

CHEMBL1819611

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Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819611
Phase Preclinical
Structure Type MOL
InChI Key BXGGCTPCRSAPDB-NRFANRHFSA-N
3
Targets
7
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
4.46
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.54
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 C27H28N2O5
MW 460.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

Ki 5 meas. best 7.51
IC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.34 8.34 4.6 2
Prostaglandin D2 receptor
CHEMBL3933
 Ki 7.51 7.51 31.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.77 6.77 170.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 5.58 5.58 2600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4600.0 ng.hr.mL-1 Rattus norvegicus
AUC 28800.0 ng.hr.mL-1 Rattus norvegicus
CL 3.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 18891.28 nM Rattus norvegicus
F 62.0 % Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 4.6 nM 8.34 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21885288
Prostaglandin D2 receptor IC50 = 4.6 nM 8.34 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21982795
Prostaglandin D2 receptor Ki = 31.0 nM 7.51 Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell... 21885288
Prostaglandin D2 receptor Ki = 31.0 nM 7.51 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21982795
Prostaglandin E2 receptor EP2 subtype Ki = 170.0 nM 6.77 Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 2600.0 nM 5.58 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 2600.0 nM 5.58 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
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin F2-alpha receptor 1
21885288 10.1016/j.bmc.2011.08.007 Thromboxane A2 receptor 1
21982795 10.1016/j.bmc.2011.08.065 Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine