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Compound Detail

CHEMBL563480

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CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563480
Phase Preclinical
Structure Type MOL
InChI Key GDWDVTWHKOMUSN-UHFFFAOYSA-N
3
Targets
5
Activities
3
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.98
ALogP
6
HBA
1
HBD
67.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N4O2S
MW 435.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.05

Activity Summary

Ki 3 meas. best 8.9
EC50 1 meas. best 7.9
IC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 8.9 8.63 1.3 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 8.51 8.51 3.1 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL5674
 Ki 8.2 8.2 6.3 1
Unchecked
CHEMBL612545
 EC50 7.9 7.9 12.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.5 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Homo sapiens
CL 59.0 mL.min-1.kg-1 Homo sapiens
F 100.0 % 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 E2 receptor EP3 subtype Ki = 1.259 nM 8.9 Antagonist activity at human EP3 receptor expressed in cells assessed as mobiliz... 19487124
Prostaglandin E2 receptor EP3 subtype IC50 = 3.1 nM 8.51 Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells a... 27107947
Prostaglandin E2 receptor EP3 subtype Ki = 4.4 nM 8.36 Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human ... 27107947
Prostaglandin E2 receptor EP3 subtype Ki = 6.31 nM 8.2 Inhibition of rat EP3 receptor 19487124
Unchecked EC50 = 12.59 nM 7.9 Inhibition of dog EP3 receptor 19487124

Literature References

PubMed DOI Target Context # Activities
27107947 10.1016/j.bmcl.2016.04.009 Hepatocyte 4
19487124 10.1016/j.bmcl.2009.05.074 Rattus norvegicus 3
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin E2 receptor EP3 subtype 3
27107947 10.1016/j.bmcl.2016.04.009 Prostaglandin E2 receptor EP3 subtype 2
27107947 10.1016/j.bmcl.2016.04.009 ADMET 1
27107947 10.1016/j.bmcl.2016.04.009 Prostaglandin E2 receptor EP4 subtype 1
27107947 10.1016/j.bmcl.2016.04.009 Prostaglandin E2 receptor EP2 subtype 1
27107947 10.1016/j.bmcl.2016.04.009 Prostaglandin E2 receptor EP1 subtype 1
27107947 10.1016/j.bmcl.2016.04.009 Liver microsome 1
19487124 10.1016/j.bmcl.2009.05.074 Unchecked 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin G/H synthase 2 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin G/H synthase 1 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin F2-alpha receptor 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin D2 receptor 1
19487124 10.1016/j.bmcl.2009.05.074 Thromboxane A2 receptor 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin E2 receptor EP4 subtype 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin E2 receptor EP2 subtype 1
19487124 10.1016/j.bmcl.2009.05.074 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine