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Compound Detail

CHEMBL1933722

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Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933722
Phase Preclinical
Structure Type MOL
InChI Key SPMAVWPLKMHZJS-FKQXODTLSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.39
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O4S2
MW 432.57
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.56

Activity Summary

Ki 9 meas. best 9.39
EC50 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.39 9.39 0.4 3
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 9.1 9.1 0.8 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.03 8.03 9.3 3
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 7.05 7.05 90.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.27 6.27 540.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.41 nM 9.39 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 0.41 nM 9.39 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP4 subtype Ki = 0.41 nM 9.39 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 0.79 nM 9.1 Agonist activity at rat EP4 receptor 22386979
Prostaglandin E2 receptor EP4 subtype EC50 = 0.79 nM 9.1 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 9.3 nM 8.03 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP2 subtype Ki = 9.3 nM 8.03 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype Ki = 9.3 nM 8.03 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP2 subtype EC50 = 90.0 nM 7.05 Agonist activity at rat EP2 receptor 22386979
Prostaglandin E2 receptor EP2 subtype EC50 = 90.0 nM 7.05 Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP3 subtype Ki = 540.0 nM 6.27 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 540.0 nM 6.27 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 540.0 nM 6.27 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... 22546206

Literature References

PubMed DOI Target Context # Activities
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
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP1 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP2 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP3 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP4 subtype 1
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