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Compound Detail

CHEMBL2037289

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Cc1ccc2nc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037289
Phase Preclinical
Structure Type MOL
InChI Key JUFYXGLEONTECM-KSFASEQNSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

549.7
MW (Da)
5.20
ALogP
8
HBA
2
HBD
116.8
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 C28H27N3O5S2
MW 549.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.78

Activity Summary

Ki 3 meas. best 9.8
EC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.8 9.8 0.2 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 8.8 8.8 1.6 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 7.25 7.25 56.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 6.7 6.7 200.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.16 nM 9.8 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 1.6 nM 8.8 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 56.0 nM 7.25 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP1 subtype Ki = 200.0 nM 6.7 Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20... 22546206
Prostaglandin E2 receptor EP2 subtype EC50 = 3200.0 nM 5.5 Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... 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