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Compound Detail

CHEMBL1957437

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O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957437
Phase Preclinical
Structure Type MOL
InChI Key PKTGJPBPSDSGSS-LRDZJWBWSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
5.90
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.19
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 C30H28N2O4S2
MW 544.70
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.35

Activity Summary

Ki 4 meas. best 10.92
EC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 10.92 10.92 0.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 7.66 7.66 22.0 2
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 6.32 6.32 480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.012 nM 10.92 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP4 subtype Ki = 0.012 nM 10.92 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 22.0 nM 7.66 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype Ki = 22.0 nM 7.66 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 480.0 nM 6.32 Agonist activity at rat EP4 receptor 22386979
Prostaglandin E2 receptor EP4 subtype EC50 = 480.0 nM 6.32 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 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
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