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Compound Detail

CHEMBL605833

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O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605833
Phase Preclinical
Structure Type MOL
InChI Key SREGRCFSXVBPIJ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.72
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.44
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 C25H24N2O3
MW 400.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 7.66
Ki 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 7.92 7.8 12.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 IC50 7.66 6.648 22.0 5
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 5.96 5.96 1100.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 5.55 5.55 2800.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.15 5.15 7100.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 12.0 nM 7.92 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liqui... 19700331
Prostaglandin E2 receptor EP3 subtype Ki = 21.0 nM 7.68 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... 20346663
Prostaglandin E2 receptor EP3 subtype IC50 = 22.0 nM 7.66 Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed a... 19700331
Prostaglandin E2 receptor EP3 subtype IC50 = 22.0 nM 7.66 Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed a... 20004584
Prostaglandin E2 receptor EP3 subtype IC50 = 580.0 nM 6.24 Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed a... 20004584
Prostaglandin E2 receptor EP3 subtype IC50 = 580.0 nM 6.24 Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... 20346663
Prostaglandin E2 receptor EP4 subtype Ki = 1100.0 nM 5.96 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liqui... 19700331
Prostaglandin E2 receptor EP2 subtype Ki = 2800.0 nM 5.55 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liqui... 19700331
Prostaglandin E2 receptor EP3 subtype IC50 = 3600.0 nM 5.44 Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed a... 20004584
Prostaglandin E2 receptor EP1 subtype Ki = 7100.0 nM 5.15 Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liqui... 19700331
Cytochrome P450 2C9 IC50 = 30000.0 nM 4.52 Inhibition of CYP2C9 19700331

Literature References

PubMed DOI Target Context # Activities
20004584 10.1016/j.bmc.2009.11.023 Prostaglandin E2 receptor EP3 subtype 4
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP3 subtype 2
20346663 10.1016/j.bmcl.2010.02.034 Prostaglandin E2 receptor EP3 subtype 2
19700331 10.1016/j.bmc.2009.08.007 Cytochrome P450 2C9 1
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP4 subtype 1
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP2 subtype 1
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP1 subtype 1
19700331 10.1016/j.bmc.2009.08.007 Cytochrome P450 1A2 1
19700331 10.1016/j.bmc.2009.08.007 Cytochrome P450 2C19 1
19700331 10.1016/j.bmc.2009.08.007 Cytochrome P450 2D6 1
19700331 10.1016/j.bmc.2009.08.007 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine