lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)c1
InChIKey: PRNXADRUWPPSNP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.86, ALogP 4.51, HBA 5, HBD 1, PSA 92.08, QED 0.68
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccncc2)cc1
InChIKey: NISNKVJSIGUJGP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.2, HBA 5, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: OBBAOFLCVAERAL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.2, HBA 5, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: HWOCTJAKUZMSSS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.2, HBA 5, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)n1
InChIKey: VBXKZDYTEIIWPQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.85, ALogP 3.9, HBA 6, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)nc1
InChIKey: RNKQUZLNXVUIEL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.86, ALogP 4.51, HBA 5, HBD 1, PSA 92.08, QED 0.68
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UFVVOBXIXYBZMS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.82, ALogP 3.59, HBA 6, HBD 1, PSA 104.97, QED 0.72
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cnccn2)cc1
InChIKey: ZSRPGCIXHNUNHE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.82, ALogP 3.59, HBA 6, HBD 1, PSA 104.97, QED 0.72
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(N)cc1
InChIKey: JZPZWRCEWDXENH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.39, ALogP 3.27, HBA 6, HBD 2, PSA 118.1, QED 0.65
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)cc1Cl
InChIKey: TZYFGTHVWPQCEQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 457.25, ALogP 4.53, HBA 6, HBD 1, PSA 104.97, QED 0.6
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)cc1Cl
InChIKey: BFOOBDUZBJPRAF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.26, ALogP 4.39, HBA 6, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2Cl)cc1F
InChIKey: KTDCLNORTURMDZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 421.81, ALogP 4.48, HBA 5, HBD 1, PSA 92.08, QED 0.66
Compound (SMILES): N#Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)c(C#N)c2)c1
InChIKey: ZFLJWPYRGAMGKP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.83, ALogP 4.21, HBA 6, HBD 1, PSA 115.87, QED 0.65
Compound (SMILES): N#Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)c(C#N)c2)nc1
InChIKey: LUEBWVIFELWSDJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.83, ALogP 4.21, HBA 6, HBD 1, PSA 115.87, QED 0.65
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(OC(F)F)c(Cl)c1
InChIKey: TUWHIZQEQOBTFV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.82, ALogP 4.34, HBA 7, HBD 1, PSA 114.2, QED 0.55
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2C#N)cc1Cl
InChIKey: YXYWWLQVPCEPBN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.29, ALogP 4.72, HBA 6, HBD 1, PSA 115.87, QED 0.61
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(C#N)c(Cl)c3)c(C#N)c2)nc1
InChIKey: OBZBDAGBDGWETH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 424.87, ALogP 4.38, HBA 6, HBD 1, PSA 115.87, QED 0.65
Compound (SMILES): CC(C)(O)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1
InChIKey: QABZGUNUBVANAZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.46, ALogP 3.91, HBA 6, HBD 2, PSA 112.31, QED 0.62
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(C#N)c(Cl)c1
InChIKey: RDUBAKNJMGVGLP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.82, ALogP 4.35, HBA 6, HBD 1, PSA 115.87, QED 0.62
Compound (SMILES): Cc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
InChIKey: NSKODODBDGYAAG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.84, ALogP 4.04, HBA 6, HBD 1, PSA 104.97, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1ccc(Oc2cnc(CO)c(Cl)c2)cc1F
InChIKey: SFYSDPWAVSQNHN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.82, ALogP 3.49, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)c(CO)c1
InChIKey: QXUDVKXUGUNMKE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)c(C#N)c(Cl)c1
InChIKey: WQYHUGYKFYDFNH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.28, ALogP 4.86, HBA 6, HBD 1, PSA 115.87, QED 0.58
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1
InChIKey: FSLONWVRMTTYPU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.89, ALogP 3.94, HBA 7, HBD 1, PSA 108.21, QED 0.59
Compound (SMILES): CNc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
InChIKey: JOUDLHMJEZFILY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.85, ALogP 3.78, HBA 7, HBD 2, PSA 117, QED 0.61
Compound (SMILES): CN(C)c1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
InChIKey: DVPCKACQXVDKCW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.88, ALogP 3.8, HBA 7, HBD 1, PSA 108.21, QED 0.61
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N)c(Cl)c1
InChIKey: VAFILXGNZUZFME-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.83, ALogP 3.32, HBA 7, HBD 2, PSA 130.99, QED 0.65
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIKey: LSWMNYFPGSRIIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 (unknown origin) by electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.85, ALogP 3.83, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2c(F)cc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
InChIKey: WMEVCCHYFBIBAC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.82, ALogP 4.35, HBA 6, HBD 1, PSA 115.87, QED 0.62
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSCC(N)=N1
InChIKey: VJFORFSGERDFOC-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.89, ALogP 3.84, HBA 5, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCSCC(N)=N1
InChIKey: AXFRJARLOWBARG-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.43, ALogP 3.32, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCS(=O)(=O)CC(N)=N1
InChIKey: GQDPTONZNAFPPI-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.89, ALogP 2.52, HBA 6, HBD 2, PSA 114.51, QED 0.79
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS(=O)(=O)CC(N)=N1
InChIKey: IAIARZZQINXLIH-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.43, ALogP 2, HBA 6, HBD 2, PSA 114.51, QED 0.81
Compound (SMILES): CC1SCC[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N
InChIKey: SBYJDKLBHKDXHY-OWRIGNJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.46, ALogP 3.71, HBA 5, HBD 2, PSA 80.37, QED 0.84
Compound (SMILES): CC1SCC[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N
InChIKey: DURSUKKEHOKMQQ-OWRIGNJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.91, ALogP 4.22, HBA 5, HBD 2, PSA 80.37, QED 0.8
Compound (SMILES): CC1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O
InChIKey: UILZVFGMZMLIRN-OWRIGNJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.46, ALogP 2.39, HBA 6, HBD 2, PSA 114.51, QED 0.79
Compound (SMILES): CC1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCS1(=O)=O
InChIKey: SNXSDKSDGLAPCM-OWRIGNJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.91, ALogP 2.91, HBA 6, HBD 2, PSA 114.51, QED 0.76
Compound (SMILES): CC1C(N)=N[C@](C)(c2cc(NC(=O)c3[nH]ncc3Cl)ccc2F)CCS1(=O)=O
InChIKey: RUSLANSLCKIVII-XBPAEFMFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL18
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.89, ALogP 2.23, HBA 6, HBD 3, PSA 130.3, QED 0.69
Compound (SMILES): CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O
InChIKey: DCVHGDNPQBRTDK-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.48, ALogP 2.78, HBA 6, HBD 2, PSA 114.51, QED 0.77
Compound (SMILES): CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3[nH]ncc3Cl)ccc2F)CCS1(=O)=O
InChIKey: LPABWOWSVKZMET-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.92, ALogP 2.62, HBA 6, HBD 3, PSA 130.3, QED 0.67
Compound (SMILES): [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCS(=O)(=O)C(C)(C)C(N)=N3)c2)nc1
InChIKey: CYCLJRCGHAMVBG-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.5, ALogP 3.19, HBA 6, HBD 2, PSA 118.87, QED 0.71
Compound (SMILES): [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)CCS(=O)(=O)CC(N)=N3)c2)nc1
InChIKey: CIEGCRCCBXUZRY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.43, ALogP 2.66, HBA 6, HBD 2, PSA 118.87, QED 0.69
Compound (SMILES): [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CS(=O)(=O)[C@H]4COC[C@@H]43)c2)nc1
InChIKey: USAHQPPEFWDVRB-UQASEVPWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM27 in the culture medium.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.49, ALogP 2.04, HBA 7, HBD 2, PSA 128.1, QED 0.68
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(CO)cc3)cc2o1
InChIKey: XVTVUSYKOFWVTB-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol. 1999, 38, 679-690.Rat brain tissue (hippocampus or whole brain) is homogenized in homogenization buffer (10% w/v, 0.32 M sucrose, 1 mM EDTA, 0.1 mM phenylmethylsulphonyl fluoride (PMSF), 0.01% (w/v) NaN3, pH 7.4, 4 C.) at 600 rpm in a glass homogenizer. The homogenate is centrifuged (1000xg, 4 C., 10 min) and the supernatant is removed. The pellet is resuspended (20% w/v) and the suspension is centrifuged (1000xg, 4 C., 10 min). The two supernatants are combined and centrifuged (15 000xg, 4 C., 30 min). The pellet obtained in this way is referred to as the P2 fraction.The P2 pellet is suspended in binding buffer (50 mM Tris-HCl, 1 mM MgCl2, 120 mM NaCl, 5 mM KCl, 2 mM CaCl2, pH 7.4), and the suspension is centrifuged (15 000xg, 4 C., 30 min), twice.The residue is resuspended in binding buffer and incubated in a volume of 250 ul.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.46, ALogP 3.42, HBA 4, HBD 2, PSA 65.71, QED 0.73
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2o1
InChIKey: PFMCNPVNIZGPAY-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol. 1999, 38, 679-690.Rat brain tissue (hippocampus or whole brain) is homogenized in homogenization buffer (10% w/v, 0.32 M sucrose, 1 mM EDTA, 0.1 mM phenylmethylsulphonyl fluoride (PMSF), 0.01% (w/v) NaN3, pH 7.4, 4 C.) at 600 rpm in a glass homogenizer. The homogenate is centrifuged (1000xg, 4 C., 10 min) and the supernatant is removed. The pellet is resuspended (20% w/v) and the suspension is centrifuged (1000xg, 4 C., 10 min). The two supernatants are combined and centrifuged (15 000xg, 4 C., 30 min). The pellet obtained in this way is referred to as the P2 fraction.The P2 pellet is suspended in binding buffer (50 mM Tris-HCl, 1 mM MgCl2, 120 mM NaCl, 5 mM KCl, 2 mM CaCl2, pH 7.4), and the suspension is centrifuged (15 000xg, 4 C., 30 min), twice.The residue is resuspended in binding buffer and incubated in a volume of 250 ul.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 57.95, QED 0.68
Compound (SMILES): COc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc23)c1
InChIKey: QIJLNJPDMZXWEP-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol. 1999, 38, 679-690.Rat brain tissue (hippocampus or whole brain) is homogenized in homogenization buffer (10% w/v, 0.32 M sucrose, 1 mM EDTA, 0.1 mM phenylmethylsulphonyl fluoride (PMSF), 0.01% (w/v) NaN3, pH 7.4, 4 C.) at 600 rpm in a glass homogenizer. The homogenate is centrifuged (1000xg, 4 C., 10 min) and the supernatant is removed. The pellet is resuspended (20% w/v) and the suspension is centrifuged (1000xg, 4 C., 10 min). The two supernatants are combined and centrifuged (15 000xg, 4 C., 30 min). The pellet obtained in this way is referred to as the P2 fraction.The P2 pellet is suspended in binding buffer (50 mM Tris-HCl, 1 mM MgCl2, 120 mM NaCl, 5 mM KCl, 2 mM CaCl2, pH 7.4), and the suspension is centrifuged (15 000xg, 4 C., 30 min), twice.The residue is resuspended in binding buffer and incubated in a volume of 250 ul.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.52, ALogP 4.4, HBA 4, HBD 1, PSA 41.57, QED 0.72