lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3F)c3ccccc23)no1
InChIKey: AYEMFUUAKXKLKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.54, HBA 6, HBD 1, PSA 94.2, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1
InChIKey: MCJWRJDZKQWIDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.45, ALogP 3.68, HBA 6, HBD 1, PSA 94.2, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3Br)c3ccccc23)no1
InChIKey: IKYPAQZBPKROPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.2, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cnn(C)c4)c3)c3ccccc23)no1
InChIKey: TZIKFMKFKQMKDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 489.56, ALogP 3.8, HBA 8, HBD 1, PSA 112.02, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3)c3ccccc23)no1
InChIKey: CWLPOEXTCYHUIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.53, ALogP 3.79, HBA 7, HBD 2, PSA 122.88, QED 0.37
Compound (SMILES): CCC(C)n1cc(-c2cccc(Cn3cc(S(=O)(=O)CC(=O)Nc4cc(C)on4)c4ccccc43)c2)cn1
InChIKey: BCYHSRYXMVZHMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.64, ALogP 5.23, HBA 8, HBD 1, PSA 112.02, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccccc4)c3)c3ccccc23)no1
InChIKey: WNRHXSFBEUVSSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 5.07, HBA 6, HBD 1, PSA 94.2, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(Cl)nc4)c3)c3ccccc23)no1
InChIKey: KEVJUZXOEKNFTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521, ALogP 5.11, HBA 7, HBD 1, PSA 107.09, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCOCC5)nc4)c3)c3ccccc23)no1
InChIKey: ADTBCJJKVRFWKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.66, ALogP 4.3, HBA 9, HBD 1, PSA 119.56, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCNCC5)nc4)c3)c3ccccc23)no1
InChIKey: BIMYMKHMWHYIDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.68, ALogP 3.87, HBA 9, HBD 2, PSA 122.36, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCCC5)nc4)c3)c3ccccc23)no1
InChIKey: YZDGXCRCEXGQBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.66, ALogP 5.06, HBA 8, HBD 1, PSA 110.33, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(-c4cn[nH]c4)c3)c3ccccc23)no1
InChIKey: DSFAFPCUEFUXBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.52, ALogP 3.93, HBA 7, HBD 2, PSA 122.88, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Br)c3)c3ccccc23)no1
InChIKey: KALRXNGWLCFACY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.2, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Cl)c3)c3ccccc23)no1
InChIKey: XKRSEUIGITUDAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.9, ALogP 4.19, HBA 6, HBD 1, PSA 94.2, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3cc(F)cc(F)c23)no1
InChIKey: QKZGUODGYRLJMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.34, ALogP 4.44, HBA 6, HBD 1, PSA 94.2, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3)c3cc(F)cc(F)c23)no1
InChIKey: LGRJKOKKWLFIHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 511.51, ALogP 4.07, HBA 7, HBD 2, PSA 122.88, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1
InChIKey: ZFGKEGUIBNPNLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.9, ALogP 4.19, HBA 6, HBD 1, PSA 94.2, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3F)c3ccccc23)no1
InChIKey: ZAYJUMVCFIGILN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.2, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3F)c3ccccc23)no1
InChIKey: TWEUJZGNUBCVFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.52, ALogP 3.93, HBA 7, HBD 2, PSA 122.88, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(-c4cn[nH]c4)ccc3F)c3ccccc23)no1
InChIKey: XHTPUYOHYTYGGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 493.52, ALogP 3.93, HBA 7, HBD 2, PSA 122.88, QED 0.35
Compound (SMILES): Cc1cc(NCCCN)c2ccc3c(ccc4c(NCCCN)cc(C)nc43)c2n1.Cl
InChIKey: LOVDVBWYMPJVLA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.55, ALogP 4.07, HBA 6, HBD 4, PSA 101.88, QED 0.26
Compound (SMILES): Cc1cc(NCCN)c2ccc3c(ccc4c(NCCN)cc(C)nc43)c2n1.Cl
InChIKey: WAGQESQSXIANBJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.49, ALogP 3.29, HBA 6, HBD 4, PSA 101.88, QED 0.39
Compound (SMILES): COc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: KRYGTGYIYKGNQR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.44, ALogP 4.99, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)c3cccc1c23
InChIKey: HTSUWUDWBPZBQC-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 418.47, ALogP 4.83, HBA 4, HBD 2, PSA 88.41, QED 0.5
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3cc(Cl)c(O)c4ccccc34)c3cccc1c23
InChIKey: PWVPVPJXCKMXDA-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.87, ALogP 4.72, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: KJUKTENZPXBOCV-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 520.61, ALogP 6.39, HBA 6, HBD 2, PSA 114.71, QED 0.18
Compound (SMILES): CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: FSOJSJQQEWLMJY-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.55, ALogP 5.61, HBA 6, HBD 2, PSA 114.71, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CC(NC(=O)C(=O)NCCc1c[nH]c2ccccc12)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QVPQOJFJSHPFCK-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 533.67, ALogP 4.1, HBA 5, HBD 3, PSA 80.47, QED 0.3
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AQVOLMMRADKDIA-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.64, ALogP 3.58, HBA 6, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CC(NC(=O)C(=O)NCc1ccc2c(c1)OCO2)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: GCRZWEPCVNKKLG-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.63, ALogP 3.16, HBA 7, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): Oc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: WORNGLHQKRZDIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 190.25 nM (pChEMBL 6.71999979019165)
Descriptors: MW 296.41, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CCN1c1cccc(O)c1
InChIKey: KTVXOUHJOOZWFP-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 24.94 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.44, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C
InChIKey: HBGQOZREDFTVBJ-CHGHPAACSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 724, ALogP 7.17, HBA 7, HBD 6, PSA 125.29, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
InChIKey: DNVDKAWXAWHRBJ-HIJQYJRJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 787.08, ALogP 7.05, HBA 8, HBD 6, PSA 151.23, QED 0.04
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C
InChIKey: LKCQOFXWGIJPPL-KPNPWFHDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 695.95, ALogP 6.99, HBA 7, HBD 6, PSA 125.29, QED 0.06
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1
InChIKey: DAKROGDTSDTCAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(CNc2ccccc2)cc1
InChIKey: UTOCZNUFZTYDBZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 255.32, ALogP 3.32, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(CCc2ccccc2)cc1
InChIKey: BOPIHMUTBYQDEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 254.33, ALogP 3.49, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CC(Oc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIKey: CGKRSIDGRDOCIX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.33, ALogP 3.84, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)c(I)c1
InChIKey: NPVMJGNBWGBAQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.2, ALogP 3.89, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc2oc(-c3ccccc3)cc2c1
InChIKey: XOXKYEJIFOAUNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 266.3, ALogP 4.12, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: VVMPRKZQODSJGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2Br)cc1
InChIKey: CXZKGBUZPTVWRP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1
InChIKey: PRPRITPGWICLOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): N#Cc1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: YKKZNRIWXKPTPW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.31, ALogP 3.15, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: XCCATJLYGSTPJJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.31, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: CRICRAIMRZEPOA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.3, ALogP 4.3, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(-c3ccccc3)c2)cc1
InChIKey: QGGAXEHCBJKZTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2-c2ccccc2)cc1
InChIKey: YNVBEJVIOVQHTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccc(-c2cccc(CNc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: NMUUFRDTPRFAER-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: NZHNIGYHUYTHPF-ZUKKLESISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 583.8, ALogP 4.98, HBA 7, HBD 5, PSA 122.13, QED 0.13
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: BVIPNQBYJXNDMC-HIJQYJRJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 781.12, ALogP 7.99, HBA 8, HBD 6, PSA 151.23, QED 0.03
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C
InChIKey: AFTLTCTXIJHBOV-RZLWBAEQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 732, ALogP 7.38, HBA 8, HBD 5, PSA 131.36, QED 0.04
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C
InChIKey: BBKNEJRUSCLTOC-GTZDIBSYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.92, ALogP 7.5, HBA 7, HBD 5, PSA 105.42, QED 0.06
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(O)c3)cc2)ccc1O)C(C)C
InChIKey: DORKQDJVMZQKPG-ABJZOGFOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 654.89, ALogP 7.71, HBA 7, HBD 5, PSA 105.42, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: QFWQOMWVGRRQSE-VQOCUYOESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 712.01, ALogP 7.33, HBA 8, HBD 5, PSA 131.36, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C
InChIKey: TZASHOBYSUICIA-WGYIJZORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 705.94, ALogP 7.85, HBA 7, HBD 5, PSA 118.05, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)no1
InChIKey: HTDYWQDTWYKQGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.05, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): COc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21
InChIKey: LGUWEMMOUCFYBY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.41, HBA 7, HBD 1, PSA 103.43, QED 0.47
Compound (SMILES): COc1cccc(Cn2cc(S(=O)(=O)CC(=O)Nc3cc(C)on3)c3ccccc32)c1
InChIKey: HFFFDZQTDANXQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 439.49, ALogP 3.41, HBA 7, HBD 1, PSA 103.43, QED 0.47
Compound (SMILES): COc1ccc(Cn2cc(S(=O)(=O)CC(=O)Nc3cc(C)on3)c3ccccc32)cc1
InChIKey: BLNZGURXMCZUFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.41, HBA 7, HBD 1, PSA 103.43, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3ccccc23)no1
InChIKey: QETZNYYAKOOMBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.36, ALogP 4.16, HBA 6, HBD 1, PSA 94.2, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)no1
InChIKey: XWEZRSCMBQVPCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.46, ALogP 4.42, HBA 6, HBD 1, PSA 94.2, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(C#N)c3)c3ccccc23)no1
InChIKey: GHFRUPSPVXNTER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.48, ALogP 3.27, HBA 7, HBD 1, PSA 117.99, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)no1
InChIKey: GYJSMHRQTLFKIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.26, ALogP 4.92, HBA 6, HBD 1, PSA 94.2, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)no1
InChIKey: MLJUIQJCBVUXAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.71, HBA 6, HBD 1, PSA 94.2, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: OBHZOKPGFQXCPV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.57, ALogP 3.03, HBA 9, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: ZLEVVZJCRQACCT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.6, ALogP 3.28, HBA 9, HBD 1, PSA 119.31, QED 0.58
Compound (SMILES): CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1
InChIKey: QNAOVZXVOZZSTA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 500.63, ALogP 3.3, HBA 9, HBD 0, PSA 110.52, QED 0.52
Compound (SMILES): CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1
InChIKey: VKOBKLHGFJEPIN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 514.65, ALogP 3.69, HBA 9, HBD 0, PSA 110.52, QED 0.49
Compound (SMILES): CCN(CC1CCN(C(=O)OC(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIKey: UTVCYBZANZGTEJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 518.62, ALogP 3.44, HBA 9, HBD 0, PSA 110.52, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: TVVRUELYQUKMOC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 489.62, ALogP 3.71, HBA 9, HBD 0, PSA 107.28, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: KRCCTTRJUJRZKA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.61, ALogP 3.85, HBA 9, HBD 0, PSA 107.28, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([S+]([O-])c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: XGFMCNHAXDSQDV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 505.62, ALogP 2.73, HBA 9, HBD 0, PSA 130.34, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: NCSITIFSUWIJJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 2.39, HBA 10, HBD 0, PSA 141.42, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: LHOCQFBRTUAECJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.58, ALogP 3.41, HBA 8, HBD 0, PSA 107.28, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: DUQSZAYMEFJTSL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 489.57, ALogP 3.55, HBA 8, HBD 0, PSA 107.28, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIKey: AHNQYAZOPGIERI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.58, ALogP 3.31, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): Cc1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)nn(-c3ccc(S(C)(=O)=O)cc3)c2n1
InChIKey: JEHGKJLXZUARCY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 501.61, ALogP 3.61, HBA 9, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2ncn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: BTYRTNRWQFWQNI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.56, ALogP 3, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2nnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: RNXQXVJILIUHTG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 474.54, ALogP 2.39, HBA 10, HBD 0, PSA 129.4, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2[nH]c(=O)n3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: AXLNAZYMBNKFJO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.54, ALogP 2.43, HBA 9, HBD 1, PSA 136.48, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1
InChIKey: JYRWUSXRTGACLY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.54, ALogP 3.47, HBA 9, HBD 0, PSA 124.72, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1
InChIKey: HUDHXIUFUNEPFV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.51, ALogP 3.08, HBA 9, HBD 0, PSA 124.72, QED 0.56
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: BNVFIBOYMRSXMI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.56, ALogP 3.11, HBA 10, HBD 0, PSA 119.9, QED 0.44
Compound (SMILES): Oc1ccccc1CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1
InChIKey: JCWIMJQNQNXQKG-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): Oc1cccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: BEKVGRWNHHPELI-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccs3)CO2)cc1
InChIKey: VWWCNBBOUNLRTM-UNMCSNQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.53, ALogP 5.22, HBA 3, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccco3)CO2)cc1
InChIKey: ZUUZPMCHOBITNT-UNMCSNQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.46, ALogP 4.75, HBA 3, HBD 1, PSA 34.4, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc[nH]3)CO2)cc1
InChIKey: AAUNKYISVHFCCQ-VXKWHMMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 346.47, ALogP 4.48, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): COc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IVJJWTNIJPGFIV-ZCYQVOJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.52, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1
InChIKey: RESPJLCKLFXXCY-SDHOMARFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.52, ALogP 4.69, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1
InChIKey: RESPJLCKLFXXCY-GVAUOCQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.52, ALogP 4.69, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccc(F)cc1
InChIKey: XZCVSAPFDLKDPA-SDHOMARFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.51, ALogP 4.83, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccc(F)cc1
InChIKey: XZCVSAPFDLKDPA-GVAUOCQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.51, ALogP 4.83, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): COc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: CYXMIZFRSKEIMP-RNXOBYDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.55, ALogP 4.7, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): COc1cccc([C@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: CYXMIZFRSKEIMP-DMDYGQEQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.55, ALogP 4.7, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccccn3)CO2)cc1
InChIKey: HBMSACOGKHEUHN-GOTSBHOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccnc3)CO2)cc1
InChIKey: VXBABFFANNWQMK-GOTSBHOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccncc3)CO2)cc1
InChIKey: KGHAHWPNNYYHEX-GOTSBHOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccc4ccccc34)CO2)cc1
InChIKey: SKJSLEZNZRJKOD-XCZPVHLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.56, ALogP 6.31, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): O=C1c2ncc3c(ccn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: HGQYOZCRJRVYCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 311.32, ALogP 2.61, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): O=C1c2ncc3c(ccn3Cc3ccc(F)cn3)c2CCN1O
InChIKey: BVJVLAKIEBTLGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 312.3, ALogP 2.01, HBA 5, HBD 1, PSA 71.25, QED 0.73
Compound (SMILES): O=C1c2ncc3c(ccn3Cc3ncc(F)cc3F)c2CCN1O
InChIKey: ZKBGNAQOFJQDBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.29, ALogP 2.15, HBA 5, HBD 1, PSA 71.25, QED 0.73
Compound (SMILES): N#Cc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3
InChIKey: KMNNURYLRSRLOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.33, ALogP 2.48, HBA 5, HBD 1, PSA 82.15, QED 0.73
Compound (SMILES): N#Cc1c(Cn2ccc3c4c(ncc32)C(=O)N(O)CC4)ccc(F)c1Cl
InChIKey: QEVIGVRBJVLLLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.77, ALogP 3.14, HBA 5, HBD 1, PSA 82.15, QED 0.7
Compound (SMILES): CN(C)Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: UYDCTOQHSHRJRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.41, ALogP 2.67, HBA 5, HBD 1, PSA 61.6, QED 0.72