lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(NS(=O)(=O)c5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLAHFLODROYPNU-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.58, ALogP -0.18, HBA 13, HBD 6, PSA 235.47, QED 0.15
Compound (SMILES): CC(C)Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXNOTYWAITWJJ-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.45, ALogP 0.66, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): Nc1nc(N/N=C/C=C(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQUHAUYRTHIEPT-CNRDKHSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 487.52, ALogP 1.55, HBA 11, HBD 5, PSA 163.93, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: XFOPXTLHEKPYTC-NOJUBVIYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.49, ALogP 0.2, HBA 12, HBD 5, PSA 167.17, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UIZTWNBTXHSAEQ-KQRZKYSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.45, ALogP 0.14, HBA 12, HBD 5, PSA 173.16, QED 0.25
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WXRDMKRQDSHLPI-RNRNVXBSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.38, ALogP -0.28, HBA 12, HBD 5, PSA 177.07, QED 0.27
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FDGIAKQQVTWQDR-BKVNXYFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 456.42, ALogP 0.04, HBA 13, HBD 5, PSA 207.07, QED 0.18
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(SC)nc32)[C@H](O)[C@@H]1O
InChIKey: OIHRRULXBCUMIP-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.39, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.2
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OQHQDJKKAVBZKY-VWSCUNPCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 0.04, HBA 13, HBD 5, PSA 207.07, QED 0.18
Compound (SMILES): COc1cc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O
InChIKey: GUWMTHIBQGCCPK-MUKMMEJISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.45, ALogP -0.15, HBA 13, HBD 6, PSA 193.39, QED 0.2
Compound (SMILES): COc1ccc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: LFTJUJJMWADOMP-FVJLCAMHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 0.14, HBA 12, HBD 5, PSA 173.16, QED 0.25
Compound (SMILES): Nc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YXUMZMQVNBHQTK-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.28, ALogP 0.24, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: BIODKXDSJHUVJY-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 539.33, ALogP 0.45, HBA 10, HBD 5, PSA 146.45, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/C=C/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UBNNKBMUEVZGRT-XDIRNCTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.42, ALogP 0.13, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBTXMACFJIHPBN-IDVJSUKHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Activity at Adenosine A1 receptor of rat atria
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP -0.94, HBA 12, HBD 5, PSA 177.07, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROHWJYCFKYXKGK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: VCPIKIQUZLARFA-DNZQAUTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.52, ALogP 1.22, HBA 11, HBD 4, PSA 143.7, QED 0.37
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: RBMRAKBRTSQFJZ-DXALFEDPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.54, ALogP 1.61, HBA 11, HBD 4, PSA 143.7, QED 0.27
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: NUBVUORRDABELS-AYSLJPDLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.49, ALogP 0.83, HBA 11, HBD 4, PSA 143.7, QED 0.4
Compound (SMILES): CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XXRIESUTDBVRGJ-IDVJSUKHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.39, ALogP -0.54, HBA 11, HBD 5, PSA 163.93, QED 0.33
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: OXOLOZZNYOBFBQ-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 451.29, ALogP 0.78, HBA 9, HBD 3, PSA 119.31, QED 0.35
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC)[C@@H](O)[C@H]3O)c2n1
InChIKey: DZVQSQRNHKKZLJ-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.47, ALogP 0.93, HBA 9, HBD 3, PSA 119.31, QED 0.52
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: KNTRGNQLWHTVLA-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.26, ALogP 0.39, HBA 9, HBD 3, PSA 119.31, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIKey: RAMDKBQLXPYWQW-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.52, ALogP 1.71, HBA 9, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: NNYFHBDEEQGDOH-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.52, ALogP 1.71, HBA 9, HBD 3, PSA 119.31, QED 0.47
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDLNCCQPLZYMLF-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement.
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 391.5, ALogP 1.32, HBA 9, HBD 3, PSA 119.31, QED 0.5
Compound (SMILES): CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1
InChIKey: UUYLHNPWTBUDFV-DXALFEDPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: G-protein activation in human Adenosine A2A receptor expressed in CHO cells using cAMP assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 423.54, ALogP 1.61, HBA 11, HBD 4, PSA 143.7, QED 0.37
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@]1(C)O
InChIKey: LHRGOTICVUUTQE-TZOHYUNLSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: WQOZWPKZSRLJFH-CKFGLLJZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4I)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLAYZSBZIQCXJL-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NWPFKROFHMOBRH-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CCCCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC)[C@@H](O)[C@H]1O
InChIKey: IYLMRYZLYURFMX-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 463.54, ALogP 1.06, HBA 9, HBD 5, PSA 163.52, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZNMJDQMXBDBIGL-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRRBCVYDFJHRNY-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.43, ALogP -0.5, HBA 9, HBD 5, PSA 163.52, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXZYHNCJLXSIKZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.42, ALogP 0.23, HBA 9, HBD 5, PSA 163.52, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KYJOKEMREWYEBD-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DCWCIJXJORRPCS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 441.45, ALogP 0.53, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SDGRGNLJHTUVQL-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.84, ALogP 0.49, HBA 9, HBD 5, PSA 163.52, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XBMPRSDESCNSFX-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 506.32, ALogP 0.99, HBA 9, HBD 5, PSA 163.52, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEJDJQGKBUDLFZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJUVATVFZAQHPZ-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FLBGARACIIZDMU-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MQIZZPSCHINNAZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DYMZKXRKZCVAFC-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.45, ALogP 0.23, HBA 10, HBD 5, PSA 172.75, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YGSZHYCGCPGAGX-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 553.32, ALogP 0.83, HBA 9, HBD 5, PSA 163.52, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CSPMYAVHHPHGTB-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.41, ALogP 0.36, HBA 9, HBD 5, PSA 163.52, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZFMBROLLIXWPV-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.42, ALogP -0.16, HBA 10, HBD 5, PSA 172.75, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWDWPUJVQOUKPJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 461.87, ALogP 0.88, HBA 9, HBD 5, PSA 163.52, QED 0.37
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@]1(C)O
InChIKey: BCBWBWYAEYYGGB-LOSGSANQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.36, ALogP 0.84, HBA 10, HBD 5, PSA 146.45, QED 0.28
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: PWOFFQFUIACMEG-JYURXASOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 531.74, ALogP 1.7, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): CCCO[C@@]12Cc3c(n(CCC)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SGELAAFGKGCMCT-SSHYCOHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 498.67, ALogP 5.89, HBA 5, HBD 1, PSA 46.86, QED 0.44
Compound (SMILES): CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WGBLEWOROOAZNK-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 1, PSA 55.07, QED 0.62
Compound (SMILES): CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSKKOECOXAMZPR-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.61, ALogP 5.18, HBA 4, HBD 2, PSA 57.72, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-JFHRJIPTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2Cc1ccccc1
InChIKey: SPTMOFIPJMIUBM-KOQKOIQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.34, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C/C=C/I
InChIKey: ANVGMCMHHXCVBX-ZTVLIEOTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.17, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CO[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCCCC1)[C@@H]2C5
InChIKey: PVDXVWFCURTSJH-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.61, ALogP 5.4, HBA 4, HBD 2, PSA 57.72, QED 0.54
Compound (SMILES): CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: RQEWKYAELBNARL-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 430.55, ALogP 4.4, HBA 4, HBD 2, PSA 57.72, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: PQCZKVUJMIMXQT-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.52, ALogP 4.66, HBA 5, HBD 1, PSA 55.07, QED 0.61
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DIAAKKARDRDKAQ-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.53, ALogP 4.39, HBA 4, HBD 2, PSA 57.72, QED 0.61
Compound (SMILES): CC(C)CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: PDNNXPXHZMQCLQ-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.6, ALogP 5.04, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): CO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: LTINLXQNRDIHHA-LJYZBVLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.49, ALogP 3.62, HBA 4, HBD 2, PSA 57.72, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OC)[C@H]1C5
InChIKey: OGPNBGNSMDTMTD-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 414.51, ALogP 4, HBA 4, HBD 2, PSA 57.72, QED 0.64
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(CC)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: AYRNZORVOFXDDC-XZLGBSMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 3639 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.67, ALogP 6.01, HBA 4, HBD 2, PSA 57.72, QED 0.33
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIKey: RQIZRMQZYUKQBF-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.61, ALogP 5.18, HBA 4, HBD 2, PSA 57.72, QED 0.55
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: VPXBATFOXJCXNF-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.55, ALogP 4.24, HBA 5, HBD 1, PSA 46.86, QED 0.68
Compound (SMILES): C=CCO[C@@]12Cc3c(n(CC=C)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC=C)[C@@H]2C5
InChIKey: DYCDSWMCIYIVMM-CBZTZNMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.61, ALogP 5.22, HBA 5, HBD 1, PSA 46.86, QED 0.47
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: GGPUEQWICZXJLV-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.53, ALogP 4.01, HBA 5, HBD 1, PSA 46.86, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5
InChIKey: IMIGYXVXIBPZFP-MOXYHQKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 448.95, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2CC(c2c(-c4ccccc4)[nH]c4ccccc24)C3)cc1
InChIKey: QOUVFTQPYVSKEQ-QILAJZQNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.57, ALogP 6.79, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-INMQOWSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]iodo-MLA binding in presence of 3-cinnamylidene-anabasine
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)N([C@H](C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-JWZBEHFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCO[C@H](C)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)[C@@H]3C5
InChIKey: YLGFGFSODXCCQV-LJAXJJGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-ARJUCCIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human opioid Opioid receptor kappa 1 transfected onto CHO cells using [3H]U-69593
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-DBEKVCBCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected onto CHO cells using [3H]U-69593
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DDBBEPOXFYJCCQ-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 5.79, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cl.Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: FMBWLMAEABPAMK-FBACZLBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 327.47, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C[C@H](O)CO)c2n1
InChIKey: AQADPXZMOSNTQN-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 471.32, ALogP 2.12, HBA 8, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: NZJYPBRWWQVBBD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.27, ALogP 3.3, HBA 6, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: UXZDLFVKDODWSF-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.23, ALogP 1.4, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): OCCn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DNQAXYGECDSJRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.2, ALogP 2.04, HBA 6, HBD 2, PSA 75.86, QED 0.65
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: QEIDBIFYNVNTAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 365.18, ALogP 2.58, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: ISRXYCXDEAVHOY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 395.2, ALogP 2.59, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: XBNTWQABLLKTFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.25, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.67
Compound (SMILES): CNc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: IKLSILSIWVEUSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.22, ALogP 2.62, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: OVZAFHPZNKQRQH-BWACUDIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 530.73, ALogP 3.07, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: VCZVXXITTLJVMQ-VEVIJQCQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 606.83, ALogP 2.07, HBA 10, HBD 2, PSA 137.33, QED 0.24
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: PQVDSECTVKDUNC-NVGCLXPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 553.75, ALogP 3.41, HBA 8, HBD 2, PSA 142.72, QED 0.16
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: HKUMPRPHQWARCG-IQUTYRLHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.78, ALogP 2.66, HBA 9, HBD 2, PSA 120.26, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(N)nc21
InChIKey: CRCODYWJYJOVSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.19, ALogP 2.16, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]2OC(=S)O[C@@H]21
InChIKey: PWCUFBYAXYFCHR-IPJQOSJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 586.8, ALogP 2.41, HBA 10, HBD 2, PSA 112.42, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: ATOXAERIKXFYQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 399.62, ALogP 3.23, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: FXEWFFAHNPVFJE-BWACUDIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 528.74, ALogP 2.09, HBA 8, HBD 3, PSA 114.19, QED 0.34
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: URMJZNZDTMFUKD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 8511 nM (pChEMBL 5.070000171661377)
Descriptors: MW 287.36, ALogP 3.8, HBA 3, HBD 1, PSA 63.37, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YIXFYBYGKKXNGM-KWQFWETISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1Cl
InChIKey: UVKVPVNVXARBKK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.8, ALogP 1.54, HBA 4, HBD 3, PSA 126.56, QED 0.74
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): C[C@H]1CN(C[C@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-FEWCVYDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1CN(C[C@@H]2C[C@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-MZGVDSNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: VVYXHHKLSQVSJD-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.53, ALogP 5.3, HBA 3, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(o1)CCCC2c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DOSXLPGCGUQSGK-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1
InChIKey: WIVVHNDNAXIGIV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.58, ALogP 4.18, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): Clc1ncnc2ccsc12
InChIKey: TWTODSLDHCDLDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 302000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 170.62, ALogP 2.34, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-HIFRSBDPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: KVQQUAFHXCHZOT-DKIIUIKKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VXPBITRUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 37.04 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-LDCRUHPQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 425.59, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): C=C(c1ccc([S@@+]([O-])c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OLZRBZLJTKELRL-SSEXGKCCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1
InChIKey: BGOUDELNHREMBL-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-DEWHWOIVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-NQHQVAJESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MOPGFXCFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition constant against Beta-galactosidase from Bovine liver; Mixed(Competitive and Non Competitive)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-RAIGVLPGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Inhibitor concentration against Beta-galactosidase from Aspergillus niger
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75