lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C1CCCCC1
InChIKey: UPDZNBGLMNMPFD-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C1CCCCC1
InChIKey: UPDZNBGLMNMPFD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)(C)CCNc1ncnc2c1nn1ccccc21
InChIKey: HHIMHZFKPVFWSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.35, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCC(C)(C)Nc1ncnc2c1nn1ccccc21
InChIKey: PLEWNFVHHMWHBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 2.88, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCC4)ncnc3c2c1
InChIKey: ILGCWVIQXYCYSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1
InChIKey: IFMLONFXPGBHMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.39, ALogP 3.8, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc3c1nn1ccccc31)C2
InChIKey: NBFCGVYVLNPVSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.35, ALogP 2.86, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): c1ccn2nc3c(NC4C5CC6CC(C5)CC4C6)ncnc3c2c1
InChIKey: ZRTSMEPGGWNWDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.41, ALogP 3.51, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): c1ccn2nc3c(NC45CC6CC(CC(C6)C4)C5)ncnc3c2c1
InChIKey: NZJJGERSRVKNOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.41, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): OC12CC3CC(C1)CC(Nc1ncnc4c1nn1ccccc41)(C3)C2
InChIKey: VQFWCVJRLWXIEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.41, ALogP 2.77, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): FC1(F)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: UXRMWQYSPUWNGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.32, ALogP 3.27, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): C[C@H]1CC[C@H](Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: KXVXHDZDIBASDI-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.36, ALogP 3.27, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: KPFJYRMZTKXKJH-KPRFIHOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 3.68, HBA 3, HBD 3, PSA 59.49, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIKey: MRHCIINEVDJAOZ-NODVFIEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.55, ALogP 4.07, HBA 3, HBD 3, PSA 59.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-NODVFIEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
InChIKey: ZPAYHZRIBLQGNL-DXISBFFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-ZKAOPGHISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C\c1ccccc1
InChIKey: KPNWEHZMMBQVLY-PEUQAMBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-SLSARJKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
InChIKey: KPNWEHZMMBQVLY-LEAAFYOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1
InChIKey: YLRVVUNTBVYUEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.47, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1
InChIKey: IXFUXXZRMXAXCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.91, ALogP 4.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): c1ccc2c(c1)CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: CTEQSPIFLRGKGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 332.49, ALogP 3.68, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Oc1ccc(Cl)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: HBTHUUQDNVQVHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 382.94, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: NRBKSEMIVLUNEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.39, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: LSDHJVNCQHDVCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2
InChIKey: CPMLYZUSUXTRIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): c1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)CO2
InChIKey: SNUYVAGJPNKKOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.48, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc2c1CCC(NS(=O)(=O)N(C)C)C2
InChIKey: LUSWQSMTZUPZOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCC(NS(=O)(=O)N(C)C)C2
InChIKey: FGLFSCKOWSXYQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(NS(=O)(=O)N(C)C)CC2
InChIKey: VSKWWYNXPZTTMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
InChIKey: JCGJTFBZTOZPAF-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)NC1CCc2cc(O)ccc2C1
InChIKey: XNDCARDVIREOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
InChIKey: VUTDSMCTIDTUEP-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
InChIKey: QSMQIDSXAKBFRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
InChIKey: ZALMTBIBEGCEJF-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
InChIKey: JLIPZZZIHAMHFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): C[C@@H]1[C@@H](Nc2ncnc3c2nn2ccccc32)C[C@H]2C[C@@H]1C2(C)C
InChIKey: YWDRLQJERKWZHT-CRWXNKLISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](Nc1ncnc3c1nn1ccccc31)C2
InChIKey: GDUXPMQWYZXXTB-SPKLELGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.43, ALogP 3.9, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: GABMMPHCQPOJMF-AULYBMBSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: KWDFKJNACDSBID-FAAHXZRKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.46, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1nc(N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: HJRPRSIRPWNTJX-IAMHBRQHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.46, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Nc1nc(NC2C3CC4CC(C3)CC2C4)c2nn3ccccc3c2n1
InChIKey: KZEVPEMMELMYGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.43, ALogP 3.1, HBA 6, HBD 2, PSA 81.13, QED 0.75
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(N)nc3c2nn2ccccc32)CC1
InChIKey: SGKYWFHQEXJZGF-XYPYZODXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.38, ALogP 2.85, HBA 6, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): CNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: XTOBGZGWDMPURT-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.41, ALogP 3.31, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: VYSYKARGHFFYJV-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.43, ALogP 3.33, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: IXOUCIMHUUDULN-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.46, ALogP 4.09, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): COCCNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: WQRKXLRFBOSZDA-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.46, ALogP 3.33, HBA 7, HBD 2, PSA 76.37, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIPARCYTBXBSLE-WVRXEKPCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LJIWUPHPKKONTE-ZCWJDUOTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1676.01
Compound (SMILES): Cc1cc2nc(N)[nH]c2cc1C
InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 161.21, ALogP 1.76, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant C-terminal His-tagged, N-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OLIHKSYTBDCPSM-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.14, HBA 6, HBD 2, PSA 88.88, QED 0.83
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: AGDRDTDMBKFWKW-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.85, ALogP 3.63, HBA 6, HBD 2, PSA 102.02, QED 0.78
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: XQSJIUXLYLOZTG-SODDHMGDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BOUVPWYXHRMMHT-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.93, ALogP 4.7, HBA 5, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: PGFAYOUFUJNOPE-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-GPYXMWEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1
InChIKey: HUQZFXSMBFRVFL-ACJWMLNOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 4.75, HBA 6, HBD 1, PSA 77.88, QED 0.7
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
InChIKey: VXRQUUAMYQLEKO-OGSMBTDCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as intracellular Ca2+ level by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.91, ALogP 5.08, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRD1 (E556 to A688 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: XRQXPDFUZRIANE-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of human ATAD2A by AlphaScreen assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 0, PSA 83.19, QED 0.45
Compound (SMILES): CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
InChIKey: XVECNLUKQDKOST-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Alphascreen assay. Binding to CECR2A (domain start/stop: P420-H538) by alphascreen assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 495.69, ALogP 5.34, HBA 7, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CZNFQLDDPKKPMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 203.2, ALogP 1.18, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: XGBOARWPNSLLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.86, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
InChIKey: MWJQMQXBUJYTHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.64, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2cc(-c3nnn[nH]3)ccn2)c1
InChIKey: JYEUQFOUZAUNTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 substrate incubated for 30 mins by alphascreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 227.23, ALogP 0.66, HBA 6, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
InChIKey: MAYCQAAYKTWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.34, ALogP 2.22, HBA 6, HBD 2, PSA 97.47, QED 0.67
Compound (SMILES): O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2
InChIKey: TUXVCHDESZTZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(O)c1ccncc1Nc1nn(C2CCCC2)c2ccc(F)cc12
InChIKey: LJHFNRZRNINLGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 4.13, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): Cn1nc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: ZNABVSMDKOBVOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.26, ALogP 1.81, HBA 6, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): CC(C)Cn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
InChIKey: HHHITATYTCPWBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Enzymatic Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 352.37, ALogP 3.18, HBA 6, HBD 2, PSA 95.63, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2ccc([C@H]3C[C@@H]3N)cc2)c1
InChIKey: UNMUJLUQVFHXSH-MSOLQXFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Monoamine Oxidase Assays: Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 μL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 μg for MAO-A and 0.5 μg for MA-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of various concentrations of inhibitor (e.g., from 0 to 50 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. After leaving the enzyme(s) interacting with the inhibitor, 60 to 90 μM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. in the dark. The oxidative deamination of the substrate was stopped by adding 50 μL (v/v) of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.45, ALogP 3.32, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: NYHLRBMDXQBOIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in insect cell microsomes using dibenzylfluorescein substrate by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.38, ALogP 3.87, HBA 6, HBD 1, PSA 69.29, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of mouse WT RIP1 transfected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: KAXNDTMKFONXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal histidine6-tagged recombinant human full length PI3Kalpha expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.6, ALogP 4.76, HBA 7, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: PLUYFBRIGUAKBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal histidine6-tagged recombinant human full length PI3Kalpha expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 4.62, HBA 7, HBD 3, PSA 117.62, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UXZPRKAHCBPPDA-LYJCWSOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/T371A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.94, ALogP 8.71, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: FVHRTMALRHTFIM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: KPFJYRMZTKXKJH-KPRFIHOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.52, ALogP 3.68, HBA 3, HBD 3, PSA 59.49, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIKey: MRHCIINEVDJAOZ-NODVFIEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 414.55, ALogP 4.07, HBA 3, HBD 3, PSA 59.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-NODVFIEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.813 nM (pChEMBL 9.09000015258789)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
InChIKey: ZPAYHZRIBLQGNL-DXISBFFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-ZKAOPGHISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C\c1ccccc1
InChIKey: KPNWEHZMMBQVLY-PEUQAMBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-SLSARJKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75