lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor transfected in CHO cells assessed as cAMP level measured after 35 mins by cAMP enzyme immunoassay
Measurement: EC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: FAGCJFVAXVJDMA-XDPNNTCOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=S)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: VDMYFJSNWLHESM-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.38, ALogP -0.89, HBA 9, HBD 4, PSA 131.34, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SWFAKCMFQWMXCM-QYVSTXNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.31, ALogP -0.99, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JBMSQHIEOLTFNX-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human adenosine A3 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.36, ALogP 2.03, HBA 9, HBD 3, PSA 105.32, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVRXGPGFWBAHOI-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 363.42, ALogP 0.57, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CCNC(=S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZEWXDICHLHNGI-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 324.37, ALogP -1.04, HBA 9, HBD 4, PSA 131.34, QED 0.52
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCAHXBLMILKKQK-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.27, ALogP -2.29, HBA 10, HBD 4, PSA 157.64, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: QWRNEBVVBXKNKT-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.3, ALogP -0.9, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KUXMPOBZULLNDF-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: WSLFXMBRRBTFCE-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 332.32, ALogP -1.85, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HJEMREITHZKJMZ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.5, ALogP 0.54, HBA 9, HBD 4, PSA 148.41, QED 0.31
Compound (SMILES): O=C(N/N=N/c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1
InChIKey: RZJAODYQRFMAKN-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of cAMP formation in CHO cells expressing human adenosine A1 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.52, ALogP 1.61, HBA 12, HBD 6, PSA 191.4, QED 0.21
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFZQGZYRGBXMEO-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.51, ALogP 1.94, HBA 9, HBD 3, PSA 105.32, QED 0.61
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IRSFOARXPSIPGE-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.46, ALogP 1.16, HBA 9, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): CC(C)CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APJGWOVLAUZJKU-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.54, ALogP 2.19, HBA 9, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): CNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCLSNNMFXOWOIM-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 348.41, ALogP 0.02, HBA 9, HBD 4, PSA 117.35, QED 0.6
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCDJPLLVRZPMSA-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.35
Compound (SMILES): CCCNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IDCVVSOKHMEOPN-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 376.46, ALogP 0.8, HBA 9, HBD 4, PSA 117.35, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: IFIBJYVITGFRFB-XIDUGBJDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.32, ALogP -0.38, HBA 8, HBD 4, PSA 112.66, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UBRRRMDHTZACMR-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cell membrane incubated for 30 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: LBXKUSAVTWZPRD-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor in CHO cell membranes using [125I]IB-MECA 
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.39, ALogP -0.52, HBA 9, HBD 4, PSA 148.41, QED 0.57
Compound (SMILES): CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HPUURONQWKICJL-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor in CHO cell membranes using [125I]IB-MECA 
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 350.38, ALogP -0.67, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against low affinity component of adenosine A1 receptors from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YARMLJBLGAQULU-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptors from rat brain membranes using [3H]CCPA
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.4, ALogP -0.05, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FIZRNRNEIRBGSK-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenylate cyclase via A1 receptors in rat fat cell membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.4, ALogP -0.68, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LZDOYNUYPGJBBG-PMXXHBEXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenylate cyclase via adenosine A1 receptors in rat fat cell membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.35, ALogP -0.83, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NPHATOGXVQXFFX-LHNIVKCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.77, ALogP 0.27, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C\CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-COIDWLCRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YCPVNMWILFLDCL-QBSSPZKCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.43, ALogP 0.33, HBA 9, HBD 4, PSA 148.41, QED 0.47
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: UWLLGYMGKGHTKE-CQKYTEJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.44, ALogP 0.37, HBA 9, HBD 4, PSA 148.41, QED 0.5
Compound (SMILES): CCCCCCc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: HXBNUMFVVMKQDN-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.46, ALogP 0.29, HBA 9, HBD 4, PSA 148.41, QED 0.47
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 728 nM (pChEMBL 6.139999866485596)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 529 nM (pChEMBL 6.28000020980835)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
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: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54698
Assay: Inhibition of [3H]S-(4-Nitrobenzyl)-6-thioinosine binding to adenosine uptake sites in rat brain membranes
Measurement: Ki = 49500 nM (pChEMBL 4.300000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
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/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UBNNKBMUEVZGRT-XDIRNCTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.35, ALogP -0.94, HBA 12, HBD 5, PSA 177.07, QED 0.28
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 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.39, ALogP -0.54, HBA 11, HBD 5, PSA 163.93, QED 0.33
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 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 = 3600 nM (pChEMBL 5.440000057220459)
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](CSCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDLNCCQPLZYMLF-XKLVTHTNSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.5, ALogP 1.32, HBA 9, HBD 3, PSA 119.31, QED 0.5
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: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WGBLEWOROOAZNK-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1) antagonist
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 1, PSA 55.07, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DIAAKKARDRDKAQ-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.53, ALogP 4.39, HBA 4, HBD 2, PSA 57.72, QED 0.61
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 (-)-nicotine
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
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 M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 4.85 nM (pChEMBL 8.3100004196167)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: URMJZNZDTMFUKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 6454 nM (pChEMBL 5.190000057220459)
Descriptors: MW 287.36, ALogP 3.8, HBA 3, HBD 1, PSA 63.37, QED 0.68
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D3 in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VXPBITRUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
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 4.
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
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 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1644.98
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Inhibitor concentration against Beta-galactosidase from Aspergillus niger
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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: Inhibition constant(Non competitive) of compound against Beta-galactosidase from Aspergillus niger
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-ADEWGFFLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant (Competitive) against alpha-l-Fucosidase from Human placenta
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-UYZPKGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibition of mammalian alpha-glucosidase (lysosomal) was determined in bovine liver
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CC[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-CPCISQLKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibitory activity measured against alpha-L-fucosidase of rat epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: OUKGIXVCYSGPFV-YHVBFONYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane synthase P450 TXA2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-JPYSNZGSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for Human Melanocortin 5 receptor expressed in L-cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIKey: KRIXHIHYAWAVJT-QNRWSGHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-DDJHWDJXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-LIDAZEJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CNC2C[C@H](C(c3ccccc3)c3ccccc3)OC[C@@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-NCPLZGKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): O[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-YDUIRMPASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-BGTNVORWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21
InChIKey: ZDDVINUQFJEMFL-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl
InChIKey: ZEBNDUQLNGYBNL-VEIFNGETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
InChIKey: PNZMMPDHUWWITO-CEQXEPLDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.28, ALogP -1.53, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ABUUWIZJEMSEFP-KYOARWNFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activation of human adenosine A2B receptor
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 488.93, ALogP 1.14, HBA 10, HBD 4, PSA 143.65, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: TUKMYFNCYLCVRZ-YIVQXCEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.97, ALogP 1.84, HBA 9, HBD 4, PSA 125.19, QED 0.31
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCO)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: INPIRGBAZWMHDG-LIGBSTKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 482.93, ALogP 0.46, HBA 9, HBD 5, PSA 145.42, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: VAIQCVDAELUCHP-AGUANMGMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 454.92, ALogP 1.48, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GKBJUUNWOIEUDP-VOIPTAPHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic effect at human adenosine A2B receptor in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 0.21, HBA 8, HBD 4, PSA 125.19, QED 0.6
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4C5CCC4CC5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: UUCCRTAQPHYBNO-WIFJAQMLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic effect at human adenosine A2B receptor in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.91, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIKey: URVDQZDQPQVIGE-ZORYXUITSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 2 hr by competitive inhibition assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: BGSDZPMYFKKCJO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonism of the [Ca2+] efflux actions of the human Bradykinin receptor B2 (WI38 fibroblasts)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 702.84, ALogP 3.76, HBA 10, HBD 4, PSA 170.95, QED 0.11
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CIZDAUBRPMKZKS-HHHXNRCGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human sst5 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 4.09, HBA 3, HBD 4, PSA 103.25, QED 0.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AJVHBIHBNFGOHB-BZDRKYDISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1546.77
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-AUIUKIKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1674.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: KHZMWMBLYZHOQJ-KXQLWDMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 754.89, ALogP 1.54, HBA 8, HBD 5, PSA 205.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-YCTRJVDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus monkey
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: NSKPGTTUWOXHBF-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonism of the [Ca2+] efflux actions of human Bradykinin receptor B2 (WI38 fibroblasts)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
InChIKey: ABMNASWKARFNAA-ZJUUUORDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: In vitro antagonistic activity against human mineralocorticoid receptor (hMR)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In vitro antagonistic activity against human glucocorticoid receptor (hGR)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-BDAKNGLRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In vitro antagonistic activity against human glucocorticoid receptor (hGR)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1.O
InChIKey: CHUHEUVYBZLIPW-BOXHHOBZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: YSIUMFNOOTZOEV-KFDULEKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 499.62, ALogP 2.6, HBA 5, HBD 6, PSA 130.62, QED 0.24
Compound (SMILES): N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FKUYTFLABOWAOR-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-LEOMRAHMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LJPJZWBRUZUDAA-BZPPDAAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 451.66, ALogP 4.03, HBA 5, HBD 4, PSA 67.76, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIKey: MPJMHWQKYUWWPT-UNHBOTDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-JUDYQFGCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75