lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-JTQLQIEISA-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
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 = 883 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 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 > 10000 nM (pChEMBL 5)
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 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 > 10000 nM (pChEMBL 5)
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 = 3630.78 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 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 > 10000 nM (pChEMBL 5)
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 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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1
InChIKey: JOBBNADSLAYKJJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.41, HBA 5, HBD 1, PSA 55.11, QED 0.73
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 = 3311.31 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 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 = 245.47 nM (pChEMBL 6.610000133514404)
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 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 = 84 nM (pChEMBL 7.079999923706055)
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 = 2344.23 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 > 31622.78 nM (pChEMBL 4.5)
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 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 > 10000 nM (pChEMBL 5)
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 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 = 93 nM (pChEMBL 7.03000020980835)
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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(N[C@H]4C[C@@H]5CC[C@H]4C5)ncnc3c2c1
InChIKey: KQNFMYWDXNSOHC-WOPDTQHZSA-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1ncnc3c1nn1ccccc31)C2(C)C
InChIKey: YWDRLQJERKWZHT-XJFOESAGSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CN(C)c1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn23)c1
InChIKey: QNXQZZWWBPUBRP-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.52, ALogP 3.5, HBA 4, HBD 1, PSA 39.99, QED 0.74
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: ZPYRUOYVPBBTOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 3.26, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: JUXFMQGMNJPCTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.5, ALogP 1.77, HBA 5, HBD 3, PSA 138.67, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: NGZCUAPCJNBUEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.53, ALogP 1.45, HBA 5, HBD 3, PSA 138.67, QED 0.44
Compound (SMILES): COc1cc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: WIABGRDVOBDKBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP 2.82, HBA 6, HBD 2, PSA 106.2, QED 0.45
Compound (SMILES): O=C(CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: INQQFIRLBWFBMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.44, ALogP 3.65, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: IDPGKCGNALPSDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 3.52, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: IWYSIRLFOMZCSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.53, ALogP 2.16, HBA 5, HBD 3, PSA 138.67, QED 0.45
Compound (SMILES): O=C(CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1
InChIKey: ILUUXEPPRBUCGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.47, ALogP 3.33, HBA 3, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: LQYKWDLNENUREX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.5, ALogP 3.2, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1
InChIKey: CUQSBYJYIVHHFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.4, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: BZIXIEVSXWQXTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.43, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: VYSQNDNGDYLKMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 438.92, ALogP 4.43, HBA 6, HBD 2, PSA 96.94, QED 0.42
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: RUSZIOHXCKMEFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 436.9, ALogP 4.75, HBA 6, HBD 1, PSA 93.78, QED 0.4
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: GMFYOQSASLSEFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.9, ALogP 4.64, HBA 6, HBD 2, PSA 114.01, QED 0.4
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: PVRHCAWIVUXXDL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.3, ALogP 4.39, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1
InChIKey: ZLBYZWDWAHDAEK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 488.39, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIKey: TXGCKWIJWKUIRH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 486.42, ALogP 5.88, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CCCCN(CC1CC1)C(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: CATKSYOKTTXKFV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.41, ALogP 6.57, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)NC1CC1
InChIKey: XWTLFPFYLPYMCL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.28, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: LJQXCUHNDWHBNX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 423.36, ALogP 5.98, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: VULXRLOQEIQWSG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 397.32, ALogP 5.44, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1
InChIKey: LQBKTFOBAJDOHF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 519.97, ALogP 6.24, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)c1)N1CCN(c2ccccc2)CC1
InChIKey: BPXJXJFRBLPEBI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.63, ALogP 6.24, HBA 3, HBD 0, PSA 26.79, QED 0.29
Compound (SMILES): CCc1cc(N(CCC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)ccc1Cl
InChIKey: UTQBECFUCRZFSZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 480.03, ALogP 5.79, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: SUXSEXQTAJZOGQ-CALJPSDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 2.77, HBA 6, HBD 2, PSA 97.07, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl
InChIKey: MBDLCBUNBNTEBP-FNXZNAJJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 347.42, ALogP 2.77, HBA 6, HBD 2, PSA 97.07, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: CKRVIIJGISKSDA-CALJPSDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.42, ALogP 2.77, HBA 6, HBD 2, PSA 97.07, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2)n2cc(C(=O)N[C@H]3CN4CCC3CC4)ccc12.Cl
InChIKey: DLXOWSXENGIXMI-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.52, ALogP 3.17, HBA 6, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: TWUJCDIXGRATIE-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.52, ALogP 3.17, HBA 6, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2)n2cccc(C(=O)N[C@H]3CN4CCC3CC4)c12.Cl
InChIKey: MLOQOBMPLTZNIG-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.52, ALogP 3.17, HBA 6, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cccc(Cl)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: PSJWBBOKIKGISA-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.96, ALogP 3.82, HBA 6, HBD 1, PSA 80.12, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccc(Cl)c(Cl)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: LIVOHHVXGHTGBO-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.41, ALogP 4.48, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: BAOMHRFKXJRKDS-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.51, ALogP 3.31, HBA 6, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: WEFJHDDFHWGGOT-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.51, ALogP 3.31, HBA 6, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: DPRHWDZGOBIMMZ-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.52, ALogP 4.19, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: LHHMEFBIAUYHBK-BOXHHOBZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.52, ALogP 3.08, HBA 8, HBD 1, PSA 123.26, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2O)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIKey: QYBRVPGYHGDLOL-BDQAORGHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.52, ALogP 2.88, HBA 7, HBD 2, PSA 100.35, QED 0.43
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: PALVZZSQPQDLCN-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.46, ALogP 2.99, HBA 4, HBD 1, PSA 53.82, QED 0.72
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2cccc(Cl)c2)n2ccccc12
InChIKey: QASOKXZWAIJFBF-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.9, ALogP 3.65, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: XQVLUVSVOIRHRB-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.9, ALogP 3.65, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccccc2Br)n2ccccc12
InChIKey: JGLPOUXHXLGTNC-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.35, ALogP 3.76, HBA 4, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2cccc(Br)c2)n2ccccc12
InChIKey: LLUMUETWSYICQC-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.35, ALogP 3.76, HBA 4, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccccc2F)n2ccccc12
InChIKey: CZUCFKJTSLPXBE-FYZYNONXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.45, ALogP 3.13, HBA 4, HBD 1, PSA 53.82, QED 0.7
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccccc12
InChIKey: KKOPGHAQGGSEOH-UQIIZPHYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.55, ALogP 4.66, HBA 4, HBD 1, PSA 53.82, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc3ccccc3c2)n2ccccc12
InChIKey: UQMSTVOCRXSCGU-BQAIUKQQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.52, ALogP 4.15, HBA 4, HBD 1, PSA 53.82, QED 0.5
Compound (SMILES): Cc1nc2ccc(F)cn2c1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: RVXUQELXEULVSP-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.35, ALogP 1.61, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): Cc1nc2c(Br)cccn2c1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: QMKGXAFNTAMENM-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.26, ALogP 2.23, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cnc2ccccn12
InChIKey: XXUUSUQEUZLHIU-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccccn2c1
InChIKey: VIVFVHZSVMFOST-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.35, ALogP 1.76, HBA 3, HBD 1, PSA 36.75, QED 0.9
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)n2c1
InChIKey: CATACUWCQVCMQK-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.79, ALogP 2.42, HBA 3, HBD 1, PSA 36.75, QED 0.87
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(C)ccc43)ccnc2c1
InChIKey: KRXJJVMYIHNQHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 350.37, ALogP 3.54, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): COCCOc1ccc2c(OCCn3c(=O)oc4cc(C)ccc43)ccnc2c1
InChIKey: FFVYPXGNFGGTPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.43, ALogP 3.56, HBA 7, HBD 0, PSA 75.72, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCN3CCCC3)ccc12
InChIKey: JWVCVFSQQYLWPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.54, ALogP 4.39, HBA 7, HBD 0, PSA 69.73, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCN3CCN(C)CC3)ccc12
InChIKey: ONEZZKHRAZPSRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 476.58, ALogP 3.55, HBA 8, HBD 0, PSA 72.97, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: CIZWZXZZLNEBGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 463.53, ALogP 3.63, HBA 8, HBD 0, PSA 78.96, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCN3CCOCC3)ccc12
InChIKey: PPXSVFZZGSCDDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.51, ALogP 3.24, HBA 8, HBD 0, PSA 78.96, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCCN3CCOCC3)ccc12
InChIKey: RNSVKOARMXUAGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.56, ALogP 4.02, HBA 8, HBD 0, PSA 78.96, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(NCCCN3CCOCC3)ccc12
InChIKey: HRMYECGXSNEINZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.55, ALogP 3.66, HBA 8, HBD 1, PSA 81.76, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(-c3cnn(C)c3)ccc12
InChIKey: LJEFFXUGINDTNG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.44, ALogP 3.93, HBA 7, HBD 0, PSA 75.08, QED 0.45
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4ccc(C)cc43)ccnc2c1
InChIKey: BIOCSXIFIFOWSS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 350.37, ALogP 3.54, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(F)ccc43)ccnc2c1
InChIKey: JJBKDIGIDGYDBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.34, ALogP 3.37, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4ccc(F)cc43)ccnc2c1
InChIKey: BUGLSEVMSZKHBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.34, ALogP 3.37, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OC)ccc12
InChIKey: AWXBDUDWVLVISH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.38, ALogP 3.02, HBA 8, HBD 0, PSA 92.79, QED 0.46
Compound (SMILES): COC(=O)c1ccc2oc(=O)n(CCOc3ccnc4cc(OC)ccc34)c2c1
InChIKey: AGJSYNQWPMYBLI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.38, ALogP 3.02, HBA 8, HBD 0, PSA 92.79, QED 0.46
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(OC)ccc43)ccnc2c1
InChIKey: MLDIMXUBGVKFTF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.37, ALogP 3.24, HBA 7, HBD 0, PSA 75.72, QED 0.52
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(N)ccc43)ccnc2c1
InChIKey: DPJVLCNBELPWBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 351.36, ALogP 2.81, HBA 7, HBD 1, PSA 92.51, QED 0.56
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(N5CCOCC5)ccc43)ccnc2c1
InChIKey: JLWJUALBSGQENB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.45, ALogP 3.07, HBA 8, HBD 0, PSA 78.96, QED 0.47
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4cc(-c5cnn(C)c5)ccc43)ccnc2c1
InChIKey: GDIMPHBFNDIVFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 416.44, ALogP 3.63, HBA 8, HBD 0, PSA 84.31, QED 0.42
Compound (SMILES): COc1ccc2c(OCCn3c(=O)oc4ccc(-c5cnn(C)c5)cc43)ccnc2c1
InChIKey: WUDLBRVXLBTUDF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.44, ALogP 3.63, HBA 8, HBD 0, PSA 84.31, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCOCC2)c1
InChIKey: LVQSINHNFWLTJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal 6His-tagged human recombinant c-MET expressed in baculovirus infected Sf21 cells using poly Ala-Glu-Lys-Tyr (6:2:5:1) as substrate after 3 hrs by scintillation counting in presence of [33P]-ATP
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 3.22, HBA 7, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: JWDOHVSTMORFKO-ALERXTORSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1267.53
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3ccc([125I])cc3C2=O)cc1
InChIKey: GQBDFZAOZXQHEA-GRNIBFQYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]-2-[(4-Aminophenyl)methylene]-5-iodo-3(2H)-benzofuranone from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting method
Measurement: Ki = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.21, ALogP 3.97, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1CCC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RXEUXKSOBMBISK-RWLBOTFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.692 nM (pChEMBL 9.15999984741211)
Descriptors: MW 341.45, ALogP 2.54, HBA 4, HBD 2, PSA 60.77, QED 0.87
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: KAADRHVFDXKCJK-UNZYHPAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.31, ALogP 6.23, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: XNNDFLRRBWKGOE-UNZYHPAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 463.36, ALogP 6.25, HBA 5, HBD 0, PSA 53.99, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: MPXOYYFJPSXBFR-WFYKWJGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612.31, ALogP 6.48, HBA 7, HBD 0, PSA 72.45, QED 0.32