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Compound Detail

CHEMBL2036322

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O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3cc4ccccc4o3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036322
Phase Preclinical
Structure Type MOL
InChI Key PWCLBJYOGZNYIQ-PCBIHFGQSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
5.50
ALogP
7
HBA
2
HBD
103.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O5S2
MW 534.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.24

Activity Summary

Ki 4 meas. best 9.92
EC50 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.92 9.92 0.1 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.68 8.68 2.1 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 8.28 8.28 5.3 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 5.82 5.82 1500.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.77 5.77 1700.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.12 nM 9.92 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 2.1 nM 8.68 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 5.3 nM 8.28 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP2 subtype EC50 = 1500.0 nM 5.82 Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP3 subtype Ki = 1700.0 nM 5.77 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP1 subtype Ki = 2700.0 nM 5.57 Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20... 22546206

Literature References

PubMed DOI Target Context # Activities
22546206 10.1016/j.bmc.2012.04.008 Rattus norvegicus 7
22546206 10.1016/j.bmc.2012.04.008 No relevant target 4
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP2 subtype 2
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP4 subtype 2
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP1 subtype 1
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine