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Compound Detail

CHEMBL1957436

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O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957436
Phase Preclinical
Structure Type MOL
InChI Key FZLGDIHXQOETBY-PCBIHFGQSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

529.1
MW (Da)
5.40
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.27
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 C26H25ClN2O4S2
MW 529.08
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.55

Activity Summary

Ki 6 meas. best 9.09
EC50 4 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.09 9.09 0.8 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.77 8.77 1.7 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 7.57 7.57 27.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 6.58 6.58 260.0 2
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.2 5.2 6300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.81 nM 9.09 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP4 subtype Ki = 0.81 nM 9.09 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 1.7 nM 8.77 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype Ki = 1.7 nM 8.77 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 27.0 nM 7.57 Agonist activity at rat EP4 receptor 22386979
Prostaglandin E2 receptor EP4 subtype EC50 = 27.0 nM 7.57 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP2 subtype EC50 = 260.0 nM 6.58 Agonist activity at rat EP2 receptor 22386979
Prostaglandin E2 receptor EP2 subtype EC50 = 260.0 nM 6.58 Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP1 subtype Ki = 6300.0 nM 5.2 Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP1 subtype Ki = 6300.0 nM 5.2 Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20... 22546206

Literature References

PubMed DOI Target Context # Activities
22386979 10.1016/j.bmc.2012.02.018 Rattus norvegicus 5
22386979 10.1016/j.bmc.2012.02.018 No relevant target 3
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP2 subtype 2
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP4 subtype 2
22386979 10.1016/j.bmc.2012.02.018 Unchecked 2
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
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP1 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP3 subtype 1
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