lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ccc3occ(CCNC(C)=O)c3c2c1
InChIKey: YKMQNVAWVSTIDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CNC(C)=O)cc3c2c1
InChIKey: OLPXPLWYIHZBLK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COc1ccc2ccc3oc(CCNC(C)=O)cc3c2c1
InChIKey: DSOPWFZZKUFORW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C4CC4)c3c2c1
InChIKey: SFKRKLDYEDLTLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CCNC(=O)C4CC4)c3c2c1
InChIKey: MEMHWYDEBRSNOK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3oc(CNC(=O)C4CC4)cc3c2c1
InChIKey: WEFKQHLHMUQVJD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CCNC(=O)C4CC4)cc3c2c1
InChIKey: VKYUOILGTCMHLV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C(C)C)c3c2c1
InChIKey: PSTWWJGKGVTVBX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 297.35, ALogP 3.87, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)CF)c3c2c1
InChIKey: RVGXXLUBJYLHSV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 287.29, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CNC(=O)CF)cc3c2c1
InChIKey: UROMGDLPCGUXCO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 287.29, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): CCNC(=O)NCCc1coc2ccc3ccc(OC)cc3c12
InChIKey: ACOBYGMBJMXULD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 312.37, ALogP 3.46, HBA 3, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): CCNC(=O)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: RMWXVXXNUFZESP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 298.34, ALogP 3.41, HBA 3, HBD 2, PSA 63.5, QED 0.78
Compound (SMILES): CCNC(=O)NCCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: YDWXYNUSRLHRFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 312.37, ALogP 3.46, HBA 3, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): CNC(=S)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: DYGPDIAKYPPAMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 300.38, ALogP 3.19, HBA 3, HBD 2, PSA 46.43, QED 0.73
Compound (SMILES): CCNC(=S)NCc1cc2c(ccc3ccc(OC)cc32)o1
InChIKey: PYEBYKOPHCGWNH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.41, ALogP 3.58, HBA 3, HBD 2, PSA 46.43, QED 0.72
Compound (SMILES): NC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: YZVMOESODVYXOB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 229.3, ALogP 2.61, HBA 2, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): CC1Cc2ccccc2-c2sc(C(N)=O)cc21
InChIKey: IWQXLXJTCANGKX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.33, ALogP 3.17, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): CC1Cc2cc(C(N)=O)sc2-c2ccccc21
InChIKey: BWUKIWPFHZBRNY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 243.33, ALogP 3.17, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): CC1(C)Cc2cc(C(N)=O)sc2-c2ccccc21
InChIKey: XFKCJCGZYAGWRB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 257.36, ALogP 3.35, HBA 2, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(s1)-c1ccccc1CCC2
InChIKey: ZOESZYPPGSJSKL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.33, ALogP 3, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): NC(=O)c1cc2c(s1)-c1ccccc1OCC2
InChIKey: ZQEQNHSWBRCISB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 245.3, ALogP 2.45, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): N#Cc1cccc2c1CCc1cc(C(=O)O)sc1-2
InChIKey: BDLWMEDOSVLQIN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 255.3, ALogP 3.08, HBA 3, HBD 1, PSA 61.09, QED 0.85
Compound (SMILES): COc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIKey: HFLNWKDUCUGXGX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.32, ALogP 3.09, HBA 4, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): N#Cc1c(F)ccc2c1CCc1cc(C(=O)O)sc1-2
InChIKey: RVICQEAKHMLACM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 273.29, ALogP 3.22, HBA 3, HBD 1, PSA 61.09, QED 0.87
Compound (SMILES): Cc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIKey: NSNZCQWWDIHKIW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 269.32, ALogP 3.39, HBA 3, HBD 1, PSA 61.09, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1CC2
InChIKey: SVWNLLPJDXRSSC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 282.72, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2
InChIKey: CTLWFVLVEGLKGF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 282.72, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1CC2
InChIKey: SVCICODJJXVTIW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.18, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1CC2
InChIKey: YUQCZESEBJGXKU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.18, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2
InChIKey: HOWPBCQQSDWEAW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 294.76, ALogP 3.87, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1cc(Cl)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIKey: CLBIWTVNSHLFDF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 278.76, ALogP 4.17, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccc(F)c(F)c1CC2
InChIKey: XKZPOWJSECOGIV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 266.27, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cc(F)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIKey: YMYSKGMSVGWTPD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 262.31, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1cc(F)c2c(c1F)-c1sc(C(=O)O)cc1CC2
InChIKey: CMIADAYCWYPFKD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 280.3, ALogP 3.8, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1c(F)cccc1OC2
InChIKey: ASHABENEVNNKEH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.25, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIKey: SDZKEGWEXJYSLT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 250.25, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(Cl)ccc1OC2
InChIKey: LJOUPZZIQWILHA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 266.71, ALogP 3.66, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1OC2
InChIKey: OGHBPIOFBUEKKQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.15, ALogP 4.31, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1OC2
InChIKey: LIBRZGKAMVTQDT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 301.15, ALogP 4.31, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): N#Cc1cc(F)cc2c1OCc1cc(C(=O)O)sc1-2
InChIKey: UHUCPTFHFCHEHI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 275.26, ALogP 3.02, HBA 4, HBD 1, PSA 70.32, QED 0.87
Compound (SMILES): Cc1cc(F)c2c(c1)-c1sc(C(=O)O)cc1CO2
InChIKey: JIJRYLJXEJGCKT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.28, ALogP 3.45, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1OC2
InChIKey: GJUUBOXLERIHBA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.69, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1OC2
InChIKey: MHQBIPFRACKVRG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.69, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(Cl)cc(F)c1OC2
InChIKey: UNYHIZTXAVQMOM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.69, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1OC2
InChIKey: NLUYLPLBTFNLJX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.69, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)C1)O2)NO
InChIKey: TWTUJMUGLFWIIG-VQHVLOKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.43, ALogP 2.82, HBA 5, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)CC1)O2)NO
InChIKey: MGHXGGYDVNMUSE-CSKARUKUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.48, ALogP 3.6, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(s1)-c1c(cc(F)c(F)c1F)OC2
InChIKey: ZYZFDZDYYPYFTI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 286.23, ALogP 3.42, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: DSLNPJCJIWZKMV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 248.33, ALogP 3.72, HBA 3, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1[S+]([O-])C2
InChIKey: PMOFXYJOFKKKPH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 264.33, ALogP 2.73, HBA 3, HBD 1, PSA 60.36, QED 0.81
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIKey: FPDPHPRACHJYMB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.33, ALogP 2.4, HBA 4, HBD 1, PSA 71.44, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cccc(F)c1S(=O)(=O)C2
InChIKey: XVYUSQYWBHVTBV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.32, ALogP 2.54, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cccc(F)c1SC2
InChIKey: BOROUOZEQIYTFZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 266.32, ALogP 3.86, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)ccc1SC2
InChIKey: ABVWPIVEGZQKRM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 266.32, ALogP 3.86, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1cc2c(s1)-c1c(F)ccc(F)c1SC2
InChIKey: LYSJOHIDIRBSQW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.31, ALogP 4, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)cc(F)c1SC2
InChIKey: LHPVICDOMVNLFF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 284.31, ALogP 4, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1cc2c(s1)-c1cc(F)c(F)c(F)c1SC2
InChIKey: FJWDTAJDIBOAHI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.3, ALogP 4.14, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCc1ccccc1
InChIKey: NPDITPLRIWVMKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 6.21, HBA 6, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCc1ccccc1
InChIKey: RMDJBIXBQMAQMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.98, ALogP 6.87, HBA 6, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)ncnc2cc1OCc1ccccc1
InChIKey: JASSTMZJDQXQFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.98, ALogP 6.87, HBA 6, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCc1ccccc1
InChIKey: ZPZBMZCQCRHGJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.98, ALogP 6.87, HBA 6, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCc1ccccc1
InChIKey: JHZKOEMMXYODIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 6.52, HBA 6, HBD 2, PSA 85.37, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Nc3ncnc4cc(OCc5ccccc5)c(OC)cc34)cc2)cc1
InChIKey: BSFCXGPKKALADW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 6.22, HBA 7, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ODNMSCZTRWQCLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 526.64, ALogP 4.65, HBA 8, HBD 2, PSA 91.85, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: BJPTWWXRRXRJMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 561.09, ALogP 5.3, HBA 8, HBD 2, PSA 91.85, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: VDVPXYDBILKOEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 561.09, ALogP 5.3, HBA 8, HBD 2, PSA 91.85, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SYBFJVJKOITZFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 561.09, ALogP 5.3, HBA 8, HBD 2, PSA 91.85, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WDFJVNDHNAPLGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 540.67, ALogP 4.96, HBA 8, HBD 2, PSA 91.85, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)c(OC)cc34)cc2)cc1
InChIKey: YIQIIWTUQHYAID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.67, ALogP 4.66, HBA 9, HBD 2, PSA 101.08, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCN1CCCCC1
InChIKey: AWZYTDJQXDRQJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 497.6, ALogP 5.5, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OOLDIKPZOLPNFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 548.04, ALogP 5.39, HBA 8, HBD 2, PSA 97.84, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCCN1CCCCC1
InChIKey: GQVINRGNMJQUPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.04, ALogP 6.15, HBA 7, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: MZRBFVUGGURYMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.63, ALogP 5.04, HBA 8, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCCN1CCCCC1
InChIKey: JICNGABIBGCQGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 511.63, ALogP 5.81, HBA 7, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: FLBNHSJGJQDKOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.04, ALogP 5.39, HBA 8, HBD 2, PSA 97.84, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCN1CCCCC1
InChIKey: IBYFQHBVYWWLLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.04, ALogP 6.15, HBA 7, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): CCCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: UHPNIGPNFQMNSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 549.89, ALogP 6.55, HBA 5, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)OC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XBZJCYSGYPCDGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.89, ALogP 6.55, HBA 5, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DLOWJWOKMXVBPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 559.8, ALogP 6.09, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CCCCC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: JNBUHFRZFFTKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 547.91, ALogP 6.72, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)CC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XYWQFPOFDNUMMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.91, ALogP 6.57, HBA 4, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)C3CCCC3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BJLCJASKWHITMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 559.92, ALogP 6.72, HBA 4, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LWAHFNHCMULQGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 567.9, ALogP 6.84, HBA 4, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: ODDARODPWQQOLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.92, ALogP 5.35, HBA 5, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC2CCN(S(=O)(=O)CCC(F)(F)F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SWXODZQWCCNKFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 623.91, ALogP 6.28, HBA 5, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YUHMAJCXZOWEJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.97, ALogP 5.99, HBA 5, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): Cc1c(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WYHYTNRLMPMNMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 603.96, ALogP 6.39, HBA 5, HBD 1, PSA 84.3, QED 0.28
Compound (SMILES): O=C(NO)[C@@H](CO)OCc1ccc(C#Cc2ccccc2)cc1
InChIKey: QCLCDFIDVGJXRB-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine substrate after 30 mins by fluorescence-bsed microplate assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 311.34, ALogP 1.47, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(NO)[C@H](CO)OCc1ccc(C#Cc2ccccc2)cc1
InChIKey: QCLCDFIDVGJXRB-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine substrate after 30 mins by fluorescence-bsed microplate assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.34, ALogP 1.47, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(NO)[C@@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: POYKTANVTHQRFM-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine substrate after 30 mins by fluorescence-bsed microplate assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.47, ALogP 1.3, HBA 6, HBD 3, PSA 91.26, QED 0.36
Compound (SMILES): O=C(NO)[C@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: POYKTANVTHQRFM-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine substrate after 30 mins by fluorescence-bsed microplate assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.47, ALogP 1.3, HBA 6, HBD 3, PSA 91.26, QED 0.36
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: WNGDCEKCMKAXBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.38, ALogP 3.25, HBA 6, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)nc3)s2)cc1
InChIKey: OVQWMMXRNSKSNL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of GST-tagged human CK2alpha (1 to 391 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cn3)s2)cc1
InChIKey: CMQRFXQLNSBQEX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)nn3)s2)cc1
InChIKey: GHFOPFSNXRAKEW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 356.36, ALogP 2.56, HBA 7, HBD 2, PSA 114.3, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)c4ccccc34)s2)cc1
InChIKey: DILXNRRDLOTNSS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.45, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3Oc3ccccc3)s2)cc1
InChIKey: ARSFFAKQXJJIBL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.48, ALogP 5.56, HBA 6, HBD 2, PSA 97.75, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3)s2)cc1
InChIKey: HUFZMPIYLFFHRV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.51, ALogP 5.35, HBA 6, HBD 2, PSA 97.75, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3COc3ccccc3)s2)cc1
InChIKey: PAFXHLGIPRSSEI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.51, ALogP 5.35, HBA 6, HBD 2, PSA 97.75, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCCc3ccccc3)s2)cc1
InChIKey: OFWFYIUJKXIITF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.54, ALogP 5.39, HBA 6, HBD 2, PSA 97.75, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3Cl)s2)cc1
InChIKey: YYRKEFXZSFWXFC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 494.96, ALogP 6, HBA 6, HBD 2, PSA 97.75, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3cccc(Cl)c3)s2)cc1
InChIKey: HEMDNISMSIYUQD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.96, ALogP 6, HBA 6, HBD 2, PSA 97.75, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccc(Cl)cc3)s2)cc1
InChIKey: RCKZSFOYAVKNSU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.96, ALogP 6, HBA 6, HBD 2, PSA 97.75, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3F)s2)cc1
InChIKey: ZYLBFFITJZADHB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 478.5, ALogP 5.49, HBA 6, HBD 2, PSA 97.75, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3Br)s2)cc1
InChIKey: NEQNWFAAERRGES-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.41, ALogP 6.11, HBA 6, HBD 2, PSA 97.75, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3OC)s2)cc1
InChIKey: SBLGBOBBARMUCB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.54, ALogP 5.36, HBA 7, HBD 2, PSA 106.98, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccc3C#N)s2)cc1
InChIKey: ZJOVVEKDDFSBNJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.52, ALogP 5.22, HBA 7, HBD 2, PSA 121.54, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccn3)s2)cc1
InChIKey: PTTXHKMUOSRONI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.5, ALogP 4.74, HBA 7, HBD 2, PSA 110.64, QED 0.39
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21
InChIKey: OWTUZFHMSVAQSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.83, ALogP 3.91, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.41, ALogP 3.26, HBA 7, HBD 2, PSA 93.54, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21
InChIKey: SIMOEFIOKHUVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.83, ALogP 4.84, HBA 6, HBD 3, PSA 104.4, QED 0.43