lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRABWMJBQMMYNT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.44, ALogP 1.42, HBA 5, HBD 2, PSA 100.63, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 250 uM NAM
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccccc1
InChIKey: QFHALJZCNJGTFQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.34, ALogP 2.57, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VFUBXJZFMGISAM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PZUOCKMBYSNEDI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SJMQTTISZPIKBR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIKey: GTUQQBFBMXKTLL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.42, ALogP 1.97, HBA 6, HBD 2, PSA 105.98, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ADNUQHYUEBTALD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIKey: OHYIVPGCZLMTIA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.88, ALogP 5.21, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BLICOLRIDVEHOX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.36, ALogP 4.2, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: XUMGIPHVDVASRV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.38, ALogP 3.63, HBA 3, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: SYHLGCFQRQWJGW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.41, ALogP 3.03, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: PLVMEOKOYUKQTG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.48, ALogP 3.18, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): Nc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: YVMWSCRRSBGEGL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.46, ALogP 3.42, HBA 4, HBD 3, PSA 101.29, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MGFIOQPFNQQNNF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UGERNPMSSMEKOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 250 uM NAM
Measurement: IC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UIJXNYLEYQRTSV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: CUVJNVXLKSFEEP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.46, ALogP 2.72, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): O=C(NCc1ccc2nccn2c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: XOQIENHRMZEKQO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.47, ALogP 3.49, HBA 5, HBD 2, PSA 92.57, QED 0.53
Compound (SMILES): O=C(NCC1CCc2nccn2C1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: LAHFIIQOZGAECB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.5, ALogP 3.1, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FLQDGOLWNFBEFN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.49, ALogP 3.42, HBA 6, HBD 2, PSA 105.98, QED 0.48
Compound (SMILES): O=C(NCc1cc[nH]n1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: MVNFJHOQHNNHJS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 2.56, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: JVBIKRUXOHUTOH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.45, ALogP 2.54, HBA 5, HBD 1, PSA 88.6, QED 0.87
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)OCc1cccnc1
InChIKey: MUFKBLNBTXLHIY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 250 uM NAM
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.41, ALogP 3.66, HBA 5, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FVYHXZWAUONRPT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 250 uM NAM
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.41, ALogP 2.93, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: OJLAREQGQWVPGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.91, ALogP 4.81, HBA 6, HBD 1, PSA 94.59, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(Cl)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: CEPNOUIHARAUEM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.33, ALogP 5.16, HBA 6, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): CCOC(=O)c1ccnc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: MKZCPAAWHWWFOU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.89, ALogP 4.5, HBA 6, HBD 1, PSA 94.59, QED 0.55
Compound (SMILES): O=C(NC1CC1)c1cc(Cl)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: GHZVSVORWOLULA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.36, ALogP 4.87, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2cc(-c3ncco3)cc(Cl)n2)c1)c1ccc(Cl)cc1
InChIKey: PBSVSBNHXKJZKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.31, ALogP 5.64, HBA 6, HBD 1, PSA 94.32, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2cc(-c3nccs3)cc(Cl)n2)c1)c1ccc(Cl)cc1
InChIKey: DAUKIMQEXRXKPW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.38, ALogP 6.11, HBA 6, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): CCc1csc(-c2cc(Cl)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1
InChIKey: NENDZDPYEWSGOA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.44, ALogP 6.67, HBA 6, HBD 1, PSA 81.18, QED 0.28
Compound (SMILES): CCn1cnnc1-c1cc(Cl)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: KQCSFWZKDSQABG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.37, ALogP 5.26, HBA 7, HBD 1, PSA 99, QED 0.36
Compound (SMILES): CCc1nnc(-c2cc(Cl)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2)[nH]1
InChIKey: QMISNMYENQGXGS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 490.37, ALogP 5.33, HBA 6, HBD 2, PSA 109.86, QED 0.34
Compound (SMILES): CC(C)c1noc(-c2cc(Cl)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1
InChIKey: XMEYRMWCLMWUFX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.38, ALogP 6.15, HBA 7, HBD 1, PSA 107.21, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
InChIKey: YMBFHHCJVITIQM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.47, ALogP 4.47, HBA 5, HBD 1, PSA 92.08, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccccc3)c2)n1
InChIKey: JQEZTYGRJHKQCE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.44, ALogP 4.16, HBA 5, HBD 1, PSA 92.08, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
InChIKey: CILMTXQCAYCRDU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.5, ALogP 4.73, HBA 5, HBD 1, PSA 92.08, QED 0.64
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)n1
InChIKey: MKFLYMXZCQWWHO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.52, ALogP 5.29, HBA 5, HBD 1, PSA 92.08, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: OIMKZEHROMCQGF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.89, ALogP 4.82, HBA 5, HBD 1, PSA 92.08, QED 0.65
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIKey: HZVDTANTUFQZQY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.43, ALogP 4.3, HBA 5, HBD 1, PSA 92.08, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)n1
InChIKey: NLKCNJJOSWUYBO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.45, ALogP 4.03, HBA 6, HBD 1, PSA 115.87, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)n1
InChIKey: QJSMJTLHTZTMJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.44, ALogP 4.07, HBA 7, HBD 1, PSA 135.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: DDNRYFFBIQGXMD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.44, ALogP 5.06, HBA 6, HBD 1, PSA 101.31, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
InChIKey: IWXLDWRRKUFTRK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.47, ALogP 4.17, HBA 6, HBD 1, PSA 101.31, QED 0.66
Compound (SMILES): Cc1ccc(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: MUCQJIYWCFSWJY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.86, ALogP 4.51, HBA 5, HBD 1, PSA 92.08, QED 0.68
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: SCXUAEJEQZMUEV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.83, ALogP 5.22, HBA 5, HBD 1, PSA 92.08, QED 0.57
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(C2CC2)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: FOFKDNXUVNAELV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 493.89, ALogP 6.1, HBA 5, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=c1[nH]ccc2cc(OC[C@@H]3CCCNC3)ccc12
InChIKey: CKKIZUGSKCAEDI-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 491000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 258.32, ALogP 1.91, HBA 3, HBD 2, PSA 54.12, QED 0.88
Compound (SMILES): O=c1[nH]ccc2cc(OC[C@@H]3CCNC3)c(Cl)cc12
InChIKey: RCMBOTAAIQVYEO-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 157000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 278.74, ALogP 2.17, HBA 3, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): N#Cc1cccc2[nH]nc(N)c12
InChIKey: KVXRKRURRSOVSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 158.16, ALogP 1.02, HBA 3, HBD 2, PSA 78.49, QED 0.6
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCNC3)c(Cl)cc12
InChIKey: CHDOJNHHXLLFJK-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.71, ALogP 1.92, HBA 3, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): COC(=O)c1c[nH]c2ncccc12
InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): CC1CC1N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2c(F)c(F)cc(F)c21
InChIKey: VWOQQYKJKNGLOO-WKMSTMQISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 639.54, ALogP 5.61, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cccc(F)c21
InChIKey: NTWVGXJQDPMNSX-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 567.58, ALogP 5.03, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(F)cc21
InChIKey: FFLNVCMFSDCMMW-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.58, ALogP 5.03, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cc(F)ccc21
InChIKey: KEQVPNDQZKFFGT-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.58, ALogP 5.03, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cc(C(F)(F)F)ccc21
InChIKey: DIFJDKQCKKMTPT-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 617.59, ALogP 5.91, HBA 5, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(C(F)(F)F)cc21
InChIKey: MWQLPVZLUKCGTJ-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 617.59, ALogP 5.91, HBA 5, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cc(F)cc(F)c21
InChIKey: HHYFAWZLSHBCAD-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.57, ALogP 5.17, HBA 5, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2c(F)c(F)cc(F)c21
InChIKey: FFULJJKCXFNUHJ-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.56, ALogP 5.31, HBA 5, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(F)ccc21
InChIKey: JDJUHYUAYUKNIG-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 591.55, ALogP 5.34, HBA 3, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(CN1CCNCC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: MWKCDNFJTHGYJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.43, ALogP 1.96, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(CN1CCN(CCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: IFYBWVINZZLKPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 512.61, ALogP 3.86, HBA 7, HBD 1, PSA 87.91, QED 0.38
Compound (SMILES): O=C(CN1CCN(CCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: BQPITAWTQRMCJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 526.64, ALogP 4.25, HBA 7, HBD 1, PSA 87.91, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(OC)ccc32)NCc2ccc(cc2)CN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SRYSFJGPWZCZFI-VBHOEFSNSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.69, ALogP 6.22, HBA 4, HBD 2, PSA 50.28, QED 0.25
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(OC(F)(F)F)ccc32)NCc2ccc(cc2)CN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MZMSGSRIPBEHAV-KQQQBXCSSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 662.63, ALogP 8, HBA 4, HBD 2, PSA 50.28, QED 0.15
Compound (SMILES): FC(F)(F)c1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(C(F)(F)F)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: OCHVJVKCSGWOON-OPGQMWJPSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 630.64, ALogP 8.24, HBA 2, HBD 2, PSA 31.82, QED 0.13
Compound (SMILES): Clc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(Cl)cc21)NCc1ccc(cc1)CN3.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ZXNHDRVQOZHQKF-DXDUWVORSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.53, ALogP 7.51, HBA 2, HBD 2, PSA 31.82, QED 0.19
Compound (SMILES): COc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(OC)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: HVKCTJCZEVCUSC-VBHOEFSNSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 554.69, ALogP 6.22, HBA 4, HBD 2, PSA 50.28, QED 0.25
Compound (SMILES): Clc1cc(Cl)c2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2c(Cl)cc(Cl)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: BKDVZYNODSQQKZ-LIBRCJEISA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 632.42, ALogP 8.82, HBA 2, HBD 2, PSA 31.82, QED 0.16
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCC1CCC(CC1)CNc1cc[n+](c3ccccc13)C2
InChIKey: DEFFXQDJDPANBD-DDVHGCDCSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 500.69, ALogP 6.31, HBA 2, HBD 2, PSA 31.82, QED 0.24
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: FSOBXUJPDWGGCA-VXVGKYJASA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 460.63, ALogP 5.67, HBA 2, HBD 2, PSA 31.82, QED 0.29
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=[N+]([O-])c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc([N+](=O)[O-])ccc32)NCCCCCN1
InChIKey: SKQZXAWSIKSKDV-WLOGLECFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 516.6, ALogP 5.26, HBA 6, HBD 2, PSA 118.1, QED 0.21
Compound (SMILES): Nc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(N)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: BBPXQQWKXDAMSO-DHWQIPLESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.64, ALogP 4.61, HBA 4, HBD 4, PSA 83.86, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C(F)(F)F)ccc32)NCCCCCN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: YOGCVXDIJXIAEY-XAFSZRFLSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.6, ALogP 7.48, HBA 2, HBD 2, PSA 31.82, QED 0.17
Compound (SMILES): Fc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(F)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: NANCOQXLCLXONY-DHWQIPLESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 462.59, ALogP 5.72, HBA 2, HBD 2, PSA 31.82, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(Cl)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MVIBGMZZFFGEQO-DHWQIPLESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.5, ALogP 6.75, HBA 2, HBD 2, PSA 31.82, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PCCQQHMLBXTKGT-RDHYOIAFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 454.66, ALogP 6.06, HBA 2, HBD 2, PSA 31.82, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(OC)ccc32)NCCCCCN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: AMUBJQAQAVZVTJ-VBFYRZICSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 486.66, ALogP 5.46, HBA 4, HBD 2, PSA 50.28, QED 0.37
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.Oc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(O)ccc32)NCCCCCN1
InChIKey: RDICEMRBPGAVRD-WLOGLECFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 458.61, ALogP 4.86, HBA 4, HBD 4, PSA 72.28, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(C(F)(F)F)cc21)NCCCCCN3.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: HGYNKMXTGUODBX-XAFSZRFLSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 562.6, ALogP 7.48, HBA 2, HBD 2, PSA 31.82, QED 0.17
Compound (SMILES): Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: VMYMFCSOBWBZQC-DHWQIPLESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.5, ALogP 6.75, HBA 2, HBD 2, PSA 31.82, QED 0.26
Compound (SMILES): COc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(OC)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RWNXCUAMGBCLHX-RDHYOIAFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.66, ALogP 5.46, HBA 4, HBD 2, PSA 50.28, QED 0.37
Compound (SMILES): Clc1cc(Cl)c2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2c(Cl)cc(Cl)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LNROAHHPAZDZPZ-JMLBDHGPSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.39, ALogP 8.06, HBA 2, HBD 2, PSA 31.82, QED 0.21
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=[N+]([O-])c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([N+](=O)[O-])ccc32)NCc2ccc(cc2)CN1
InChIKey: ITUVJKDSETXKOC-HZFANCAJSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 584.64, ALogP 6.02, HBA 6, HBD 2, PSA 118.1, QED 0.15
Compound (SMILES): Nc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(N)ccc32)NCc2ccc(cc2)CN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PKLBGCGHTIPTDX-JPJBAMNESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 524.67, ALogP 5.37, HBA 4, HBD 4, PSA 83.86, QED 0.16
Compound (SMILES): FC(F)(F)c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(C(F)(F)F)ccc32)NCc2ccc(cc2)CN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: OUOPLTTXCSWZMX-KQQQBXCSSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 630.64, ALogP 8.24, HBA 2, HBD 2, PSA 31.82, QED 0.13
Compound (SMILES): Fc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(F)ccc32)NCc2ccc(cc2)CN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RNSAWGNXDCNAAY-DXDUWVORSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.62, ALogP 6.48, HBA 2, HBD 2, PSA 31.82, QED 0.22