lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1
InChIKey: AFZWZVLPIMHLSE-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.39, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc3cc(C(=O)O)ccc32)c(C)c1
InChIKey: GSLYLWAEIHMHSK-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 343.4, ALogP 3.5, HBA 4, HBD 1, PSA 76.37, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc3ncccc32)c(C)c1
InChIKey: PBZFFXKJJRBRPT-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.38, ALogP 3.2, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc3cnccc32)c(C)c1
InChIKey: YWAXALJQUNJXEX-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.38, ALogP 3.2, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc3ccncc32)c(C)c1
InChIKey: GGVRSBGZOOQGGQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.38, ALogP 3.2, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc3cccnc32)c(C)c1
InChIKey: GOOBMCRVSGDYEA-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.38, ALogP 3.2, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: CGPHOZWFSFNOEQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.38, ALogP 3.75, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2cc(C)c(C)cc2C)c(C)c1
InChIKey: QXJITWIQGAXQPU-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.44, ALogP 4.37, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccc(I)cc2)c(C)c1
InChIKey: KCYSAZMPGMDPMW-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.25, ALogP 4.05, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: UZRRYQWSKNLAJW-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 290.38, ALogP 3.45, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccc(O)cc2)c(C)c1
InChIKey: ZHOGNYKLWMGCNO-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 276.36, ALogP 3.15, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): O=C(C1CCCN1C(=S)Nc1ccc(Cl)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GRETTXJXVCSZSO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 487, ALogP 5.19, HBA 4, HBD 1, PSA 61.61, QED 0.51
Compound (SMILES): O=C(C1CCCN1C(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: DTDORSJHNIZNSK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 531.45, ALogP 5.3, HBA 4, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): O=C(C1CCCN1C(=O)Nc1cccc(Br)c1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IPECPDWQDPFKNP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 515.38, ALogP 5.13, HBA 4, HBD 1, PSA 78.68, QED 0.52
Compound (SMILES): O=C(C1CCCN1C(=S)Nc1cccc(Br)c1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: VBGZUYDSHYQTHB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 531.45, ALogP 5.3, HBA 4, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): O=C(C1CCCN1C(=O)Nc1ccc(Br)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: KIFHCCRSQVNWRW-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 515.38, ALogP 5.13, HBA 4, HBD 1, PSA 78.68, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GBKNIDXUKVGUSE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 466.51, ALogP 4.38, HBA 5, HBD 1, PSA 87.91, QED 0.62
Compound (SMILES): COc1ccccc1NC(=S)N1CCCC1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QHVYWCYCQJSKHP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.58, ALogP 4.54, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)N2CCCC2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: TVVAFWNCTDFSJX-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 466.51, ALogP 4.38, HBA 5, HBD 1, PSA 87.91, QED 0.62
Compound (SMILES): COc1cccc(NC(=S)N2CCCC2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: MQYQEFFJEBOHGM-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 482.58, ALogP 4.54, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: OPQPSYHMMUZCTN-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.51, ALogP 4.38, HBA 5, HBD 1, PSA 87.91, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)N2CCCC2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: WTBCVRIMTKMFAG-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 482.58, ALogP 4.54, HBA 5, HBD 1, PSA 70.84, QED 0.55
Compound (SMILES): O=C(C1CCCN1C(=O)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: OMNHKHZTDJUVRD-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 454.48, ALogP 4.51, HBA 4, HBD 1, PSA 78.68, QED 0.63
Compound (SMILES): O=C(C1CCCN1C(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: JOPFRRSPOCYUSX-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.55, ALogP 4.67, HBA 4, HBD 1, PSA 61.61, QED 0.56
Compound (SMILES): O=C(C1CCCN1C(=O)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XYPNYJPVRHQTTK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 454.48, ALogP 4.51, HBA 4, HBD 1, PSA 78.68, QED 0.63
Compound (SMILES): O=C(C1CCCN1C(=S)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: NAWVAQDDBCJRES-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 470.55, ALogP 4.67, HBA 4, HBD 1, PSA 61.61, QED 0.56
Compound (SMILES): O=C(C1CCCN1C(=O)Nc1ccc(Cl)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: LOZVOXKQABVXQO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 470.93, ALogP 5.02, HBA 4, HBD 1, PSA 78.68, QED 0.58
Compound (SMILES): O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccccc1F
InChIKey: MIMOQQUBNSTUOU-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 414.41, ALogP 3.63, HBA 4, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): O=C(CNC(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: NNGSTJDMNXYUJD-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 430.48, ALogP 3.8, HBA 4, HBD 2, PSA 70.4, QED 0.61
Compound (SMILES): O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccc(F)cc1
InChIKey: JNPHWJJTNHAPBM-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.41, ALogP 3.63, HBA 4, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): O=C(CNC(=S)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: MFNSHUUYYNFINL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 430.48, ALogP 3.8, HBA 4, HBD 2, PSA 70.4, QED 0.61
Compound (SMILES): O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccc(Cl)cc1
InChIKey: YZIQSVWQBQWOAY-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 430.87, ALogP 4.15, HBA 4, HBD 2, PSA 87.47, QED 0.65
Compound (SMILES): O=C(CNC(=S)Nc1ccccc1Br)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ULSKDVCHTDNKMY-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.39, ALogP 4.42, HBA 4, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1cccc(Br)c1
InChIKey: PAUKMCPCKOATTR-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.32, ALogP 4.26, HBA 4, HBD 2, PSA 87.47, QED 0.59
Compound (SMILES): O=C(CNC(=S)Nc1cccc(Br)c1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: JBRYRFAAYZFHIS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 491.39, ALogP 4.42, HBA 4, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccc(Br)cc1
InChIKey: CIOGOZPCCYMRMC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 475.32, ALogP 4.26, HBA 4, HBD 2, PSA 87.47, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: KANBSPGKPKDGHU-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.45, ALogP 3.5, HBA 5, HBD 2, PSA 96.7, QED 0.65
Compound (SMILES): COc1ccccc1NC(=S)NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: UWUQKNFZVRMLME-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: FEWYELODRHFAPZ-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.45, ALogP 3.5, HBA 5, HBD 2, PSA 96.7, QED 0.65
Compound (SMILES): COc1cccc(NC(=S)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SFFGLZUEKWNMKK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: LNKNRXVVRWOWQW-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.45, ALogP 3.5, HBA 5, HBD 2, PSA 96.7, QED 0.65
Compound (SMILES): COc1ccc(NC(=S)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: LLRIMTODRAEJAI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@H]1C(=O)c1ccncc1
InChIKey: GZPCDCKLGMEXOS-MXUAFQDZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of wild type Mycobacterium tuberculosis inhA
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 770.54, ALogP -2.18, HBA 20, HBD 8, PSA 347.58, QED 0.07
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](OC)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CCHUUIVQSFRZBX-XWKZMACWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.56, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: LYVMQUACCANJCS-WLFUWWOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: LYVMQUACCANJCS-XXUAZWMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-FZFRBNDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-CSSXWCHRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-KVZZPXFCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C#N)cc3C2)C1
InChIKey: CCKIIXAPHMOCIW-HUAQBKJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 423.56, ALogP 2.79, HBA 5, HBD 1, PSA 74.59, QED 0.81
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1
InChIKey: XDTSIVUVLAZZJY-LWYXDLGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 482.54, ALogP 3.81, HBA 5, HBD 1, PSA 60.03, QED 0.69
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CC(F)(F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: VRCSPWTZICTDDZ-KNGZZHKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.51, ALogP 3.57, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HWIDFORZTMWODR-OIBQZHSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.52, ALogP 3.28, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HWIDFORZTMWODR-FUXHOUMXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.52, ALogP 3.28, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](Cl)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MTZHVRSTGCZKRP-OIBQZHSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.98, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](Cl)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MTZHVRSTGCZKRP-FUXHOUMXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.98, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DVAMLNLIEXHHFO-CSBMRIELSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.53, ALogP 4.12, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DVAMLNLIEXHHFO-GTQABJMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.53, ALogP 4.12, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WXBDMKBDBHWTKT-GTUVXGGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 2.04, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WXBDMKBDBHWTKT-LAAOBZBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 2.04, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OPEHXHIHHLIHNF-MFJHOZLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.53, ALogP 2.3, HBA 6, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OPEHXHIHHLIHNF-LZHZRURDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.53, ALogP 2.3, HBA 6, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](OC)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CCHUUIVQSFRZBX-GRDNJRJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.56, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1
InChIKey: IDPCGLQTORUCBB-YNJQXDMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.54, ALogP 2.31, HBA 5, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIKey: RSMJZHWPFORZOP-YEKMGZOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 433.98, ALogP 2.96, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1
InChIKey: INWSAEXCXGHDBP-YEKMGZOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 478.43, ALogP 3.07, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-YEKMGZOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)C1
InChIKey: WMRIYHSPDSIWMA-OFGZXGNWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.53, ALogP 2.22, HBA 7, HBD 1, PSA 106.83, QED 0.55
Compound (SMILES): COc1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](NC1CCOCC1OC)C3)CC2
InChIKey: PKLPRMWVWCKOGU-DLYFFSMRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 429.56, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.77
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I
InChIKey: BYOCRHHRURIQKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I
InChIKey: ZVOBNYHMHINOQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIKey: JQGHYQLEGOHXLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.78, ALogP 5.65, HBA 6, HBD 2, PSA 105.79, QED 0.37
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl
InChIKey: BXLXOBIMRFZEAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.33, ALogP 5.54, HBA 6, HBD 2, PSA 105.79, QED 0.41
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: WXNVLFNVJBLEMG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.45, ALogP 4.66, HBA 6, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: QBIJDFLSIKMMBJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.32, ALogP 3.86, HBA 7, HBD 1, PSA 78.64, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: IFJPCGIEIHVPKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3.9, HBA 7, HBD 1, PSA 78.64, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: YPQSZNBTAVNSGW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 4.27, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: SPPPLDCSKGQDOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.89, HBA 5, HBD 1, PSA 60.18, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: RSDAVXSHWYSOFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: NIAZTGQBDSDKTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3Cl)ncnc12
InChIKey: FCVADGMBFMNECD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: CWVXVZDOKOWYNM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: JRIMVKXULYJNKG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: VBVVEKGXCGAINU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: RKCPETLBVBMZLM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: WQGNDWUXFISTHL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: MSOZBPWCMJVHLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 4.41, HBA 5, HBD 1, PSA 60.18, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: YYWCBZVTTQIXEX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.2, ALogP 5.03, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)c(F)c1
InChIKey: XQJGRHVYCQXAGB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: KFTGQXMAABHNEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4, HBA 6, HBD 1, PSA 83.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: VGHRUXZYIIIAER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.55
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: BTFOLWQYXZLKLZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 4.19, HBA 6, HBD 1, PSA 63.42, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(N)ncnc12
InChIKey: VVWCXRHRBNPWHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.44, HBA 5, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3)ncnc12
InChIKey: VYEWQLWEFDCUQK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C)cc3)ncnc12
InChIKey: VUCGPHXUWGCTFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C)c3)ncnc12
InChIKey: NFVRYCKGJUBRTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)cc1
InChIKey: BRNIEYNJOFKZAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: ACAUCFBBNHZFJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cc(OC)ccc23)cc(OC)c1
InChIKey: BSQXAKKFUBFPFS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: XAQQJWJBURALHA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 4.62, HBA 8, HBD 1, PSA 74.73, QED 0.51
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JIFJWQSFJJVKDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 4.33, HBA 7, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: NUIXLNPTJRQPTR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.41, ALogP 4.37, HBA 7, HBD 1, PSA 65.5, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: PTGZINVNOBSRHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.74, HBA 5, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: VLUKLJHPGYFQOD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: KCETUEWWWRNPRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: ORRWUTSKBYOVFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3Cl)ncnc12
InChIKey: CPEFTWDUUVVQAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: HCUGRPDGJCCZTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: WJITVPVOQVOLKZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: NWTNZKOBVMXAMZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: XXJAZPYSAAEYGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: FWUFEFYWXNGPBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: FVWQWCMTWZDGBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.36, ALogP 4.87, HBA 5, HBD 1, PSA 47.04, QED 0.58