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Compound Detail

CHEMBL64246

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CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64246
Phase Preclinical
Structure Type MOL
InChI Key LBIPUBVVGYRBNA-VGUVCEGPSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

399.0
MW (Da)
4.68
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35ClO4
MW 398.97
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.07

Activity Summary

Ki 5 meas. best 9.13
EC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 9.13 8.805 0.7 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.66 8.66 2.2 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 EC50 8.55 8.55 2.8 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 8.42 8.42 3.8 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.47 5.47 3400.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype Ki = 0.74 nM 9.13 Compound was evaluated for its competitive binding affinity towards human Prosta... 11454472
Prostaglandin E2 receptor EP2 subtype Ki = 2.2 nM 8.66 Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells. 11454472
Prostaglandin E2 receptor EP2 subtype EC50 = 2.8 nM 8.55 Effective concentration which increases intracellular c-AMP production in mouse ... 11454472
Prostaglandin E2 receptor EP2 subtype Ki = 3.3 nM 8.48 Binding affinity to EP2 receptor (unknown origin) by competitive binding assay 24279689
Prostaglandin E2 receptor EP2 subtype EC50 = 3.8 nM 8.42 Agonist activity at EP2 receptor (unknown origin) by functional assay 24279689
Prostaglandin E2 receptor EP1 subtype Ki = 3400.0 nM 5.47 Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells. 11454472
Prostacyclin receptor Ki = 10000.0 nM 5.0 Binding affinity to prostanoid IP receptor (unknown origin) 24279689

Literature References

PubMed DOI Target Context # Activities
11454472 10.1016/s0960-894x(01)00359-6 Prostaglandin E2 receptor EP2 subtype 3
11454472 10.1016/s0960-894x(01)00359-6 Rattus norvegicus 2
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP2 subtype 2
24279689 10.1021/jm401431x Prostacyclin receptor 2
11454472 10.1016/s0960-894x(01)00359-6 Prostaglandin E2 receptor EP1 subtype 1
11454472 10.1016/s0960-894x(01)00359-6 Prostaglandin E2 receptor EP3 subtype 1
11454472 10.1016/s0960-894x(01)00359-6 Prostaglandin E2 receptor EP4 subtype 1
11454472 10.1016/s0960-894x(01)00359-6 Prostacyclin receptor 1
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP1 subtype 1
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP3 subtype 1
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine