lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F
InChIKey: YSXSWDDSFWGRMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.4, ALogP 6.7, HBA 5, HBD 0, PSA 51.39, QED 0.4
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(N3CCCCC3C)c(C(F)(F)F)c2)n1
InChIKey: GKORUIGMJCLDBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.43, ALogP 5.81, HBA 5, HBD 0, PSA 51.39, QED 0.54
Compound (SMILES): Cc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C
InChIKey: CHOHQAFVJAVFKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.42, ALogP 6.65, HBA 5, HBD 0, PSA 48.15, QED 0.37
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(OC)c2)n1
InChIKey: HUTYLAHXIZDFAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.45, ALogP 5.46, HBA 6, HBD 0, PSA 57.38, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F
InChIKey: WNSIHSCCQFRORF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.37, ALogP 7.3, HBA 4, HBD 0, PSA 48.15, QED 0.3
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1
InChIKey: SYLZTBLKSBWRHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.42, ALogP 6.47, HBA 5, HBD 0, PSA 48.15, QED 0.38
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIKey: NBVOJZKZQMFQJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.39, ALogP 5.56, HBA 5, HBD 0, PSA 51.39, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIKey: ASTLPXOQIQABJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.37, ALogP 6.31, HBA 5, HBD 0, PSA 51.39, QED 0.43
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(-c3ccccc3C)c(C(F)(F)F)c2)n1
InChIKey: MQTPFYYKDPAXFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.39, ALogP 6.41, HBA 4, HBD 0, PSA 48.15, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(C(F)(F)F)c2)n1
InChIKey: KLKXOTGOHLLMNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.42, ALogP 5.95, HBA 5, HBD 0, PSA 51.39, QED 0.47
Compound (SMILES): Cc1cscc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F
InChIKey: UYKVDPMHLWLVQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.39, ALogP 7.36, HBA 5, HBD 0, PSA 48.15, QED 0.29
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(C#N)c2)n1
InChIKey: CWHZPJPYPBINJE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.43, ALogP 4.8, HBA 6, HBD 0, PSA 75.18, QED 0.63
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(NS(C)(=O)=O)c2)n1
InChIKey: UJLAYMHQBFEBSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.53, ALogP 4.3, HBA 7, HBD 1, PSA 97.56, QED 0.59
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2cnc(N3CCCCC3C)c(C)c2)n1
InChIKey: JBOJVPKJOBWKEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.44, ALogP 4.63, HBA 6, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(-c3ccccc3C)c(CO)c2)n1
InChIKey: SNEAVSPVVYSEHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.41, ALogP 5.02, HBA 5, HBD 1, PSA 68.38, QED 0.52
Compound (SMILES): COc1ccc(F)cc1-c1noc(-c2ccc(-c3ccccc3C)c(CN(C)C)c2)n1
InChIKey: FWBFQSDSXGVMFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C, the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.48, ALogP 5.59, HBA 5, HBD 0, PSA 51.39, QED 0.41
Compound (SMILES): CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIKey: RVWWKXMUCMOEQG-FLWNBWAVSA-N
Target: Aurora kinase B-B (SINGLE PROTEIN), Xenopus laevis
UniProt: Q6GPL3
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.62, ALogP 3.86, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(N/C(=C2\C(=O)Nc3cc(C#CC(=O)NCC(F)F)ccc32)c2ccccc2)cc1
InChIKey: DHVWLRAQAXNGGF-DQSJHHFOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.55, ALogP 4.41, HBA 4, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): O=C(C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1)NCC(F)F
InChIKey: HIHSPODSHWNEQD-FLWNBWAVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.59, ALogP 4.95, HBA 4, HBD 3, PSA 73.47, QED 0.3
Compound (SMILES): O=C(C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1)NCCF
InChIKey: DAALSLZRLFDTNU-FLWNBWAVSA-N
Target: Aurora kinase B-B (SINGLE PROTEIN), Xenopus laevis
UniProt: Q6GPL3
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.6, ALogP 4.65, HBA 4, HBD 3, PSA 73.47, QED 0.32
Compound (SMILES): CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1
InChIKey: BVHSIJSFCMMGPZ-FLWNBWAVSA-N
Target: Aurora kinase B-B (SINGLE PROTEIN), Xenopus laevis
UniProt: Q6GPL3
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.61, ALogP 4.7, HBA 4, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: FLBNLJLONKAPLR-DQSJHHFOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase assays are run in the presence of 100 uM ATP using 10 uM of a substrate peptide. pAUB-IN847 was used to transform the E. coli strain BL21 (DE3) containing the pUBS520 helper plasmid. Both proteins and their mutants are expressed and purified under essentially identical conditions. Protein expression is induced with 0.3 mM IPTG at an OD6oo of 0.45-0.7. Expression is then continued for about 12-16 hours at 23-25 C with agitation. Bacterial cells are harvested by centrifugation at 4000 rpm x 15 min in a Beckman JLA 8.1 rotor, and the pellets resuspended in lysis buffer (50 mM Tris HCI pH 7.6, 300 mM NaCI, 1 mM DTT, 1 mM EDTA, 5 % glycerol, Roche Complete protease inhibitor tablets). 20-30 ml lysis buffer are used per liter of E. coli culture. Cells are lysed by sonication, and the lysates cleared by centrifugation at 12000 rpm for 45-60 min on a JA20 rotor.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.57, ALogP 4.17, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): C[C@H](CCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VHSNLUQYLLZUAM-RDWIHKEGSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.77, ALogP 9.71, HBA 5, HBD 1, PSA 64.99, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: XBSQTYHEGZTYJE-XCFHOZKSSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.63, ALogP 4.62, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: KCGMIQQXZFFRLL-LBMOFRHRSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.67, ALogP 4.47, HBA 4, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: DFOFHELKYLKULT-HXWVZMBVSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.65, ALogP 5.92, HBA 4, HBD 2, PSA 100.9, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: NUUCRVJEHQBAKP-LBMOFRHRSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.67, ALogP 4.86, HBA 5, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)OC(C)(C)C)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: RLOHQIHNTUAHPF-FSEQVKJHSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.76, ALogP 7.18, HBA 5, HBD 1, PSA 89.9, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: NTJSXIWTDXLKDA-BDOIQHFPSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 533.71, ALogP 5.04, HBA 5, HBD 3, PSA 130, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QUXTZVJCCJCBRT-HAZWXERSSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 591.74, ALogP 4.88, HBA 6, HBD 4, PSA 167.3, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2C3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIKey: NUUCRVJEHQBAKP-XHKVDBGDSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.67, ALogP 4.86, HBA 5, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCCn1cc(CCO)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: LRQIUXSTWKDERV-VKLWZRBESA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.7, ALogP 5.25, HBA 5, HBD 2, PSA 71.17, QED 0.59
Compound (SMILES): C[C@H](CCCn1cc(CC(N)C(=O)O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: XAIDRUKXXQDPQU-PNKDBZHZSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 500.73, ALogP 4.67, HBA 6, HBD 3, PSA 114.26, QED 0.48
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cn(CCC[C@@H](C)C2CC[C@H]3C4CC[C@@H]5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)nn1)C(=O)O
InChIKey: AIXQTXWGVWQSDB-VGZKZRCOSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 621.8, ALogP 6.98, HBA 8, HBD 2, PSA 123.77, QED 0.23
Compound (SMILES): C[C@H](CCCn1cc(CCC(=O)O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QZLPULSRTXPPOD-XLBBFVSASA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.71, ALogP 5.73, HBA 5, HBD 2, PSA 88.24, QED 0.49
Compound (SMILES): C[C@H](CCCn1cc(CCCC(=O)O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: BXCGUSKABBJDQP-XVMLIWGRSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q11205
Assay: Enzyme Inhibition Assay: Enzyme activity was determined by monitoring the quantity of sialylated disaccharide product produced over time at 348 nm by RP-HPLC (Supelco Discovery HS C18, 5 um, 4.6 mmx25 cm). Retention time of the product was 20.38 minutes.The described sixteen synthetic analogues showed decreased IC50 s compared to lithocholic acid (Table 1). The terminal alcohol 7 and its derivative 8 displayed a 5 to 17-fold decrease over lithocholic acid, suggesting that a carboxylic acid group is important for promoting, affinity. This was further confirmed by using peptide coupling to extend the terminal carboxylic acid; the inhibitor), properties of compounds 9 and 10 can be restored completely compared to those of 7-8. To determine the importance of the 3-hydroxyl position of lithocholic acid, the inhibition of alpha -2,3-ST activity by compound 11, which has a ketone moiety in place of a hydroxyl group, was evaluated.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.74, ALogP 6.12, HBA 5, HBD 2, PSA 88.24, QED 0.43