lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CCc1ccccc1
InChIKey: ZGLFHZRPCUXQIP-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.51, ALogP 3.79, HBA 3, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): [N-]=[N+]=NC[C@H]1S[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXCMQCMXFAFGJV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.32, ALogP 2.82, HBA 9, HBD 3, PSA 144.85, QED 0.21
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)C1
InChIKey: RPACETIDTVHRKQ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 437.58, ALogP 3.23, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)C1
InChIKey: UBNXBSGSHZWMSW-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 421.59, ALogP 3.99, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1
InChIKey: BIXINFLBBLIPDC-AREMUKBSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 449.64, ALogP 4.63, HBA 4, HBD 0, PSA 36.02, QED 0.55
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2occc2c1
InChIKey: TYXXCFWYWQLXHB-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.34, ALogP 2.85, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2sccc2c1
InChIKey: LBFUJDBHOHXJQO-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2o1
InChIKey: QPNHEOWYAJUVQH-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCO2
InChIKey: VYQNRDNWSFGCNC-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.33, ALogP 1.84, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): Cc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1
InChIKey: NUEUHJHIZWQZDV-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.44, ALogP 3.63, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1
InChIKey: WZLZHMHKCMOOCI-LJQANCHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.46, ALogP 3.88, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2sc(Cl)cc2c1
InChIKey: GVMJSHOZXXHVNB-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.86, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QHOMFIOLRGWZDC-LJQANCHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.4, ALogP 3.42, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-NJNXFGOHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-DAFNUICNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)c(Cl)ccc2o1
InChIKey: AGBFMFGHXLRHBP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.33, ALogP 4.22, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@@H]1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: MZKUBDLTVNYFCX-WDEREUQCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.37, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIKey: FGJHUABKMGQONH-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.4, ALogP 6.82, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1F
InChIKey: UAQZEOXBFRPEBY-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.4, ALogP 6.82, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccncc1)[C@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: IFMIHWYHYXZLKK-MBSDFSHPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.96, ALogP 5.42, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)N2CCCCC2)cc1OC
InChIKey: XTQZNJYCPDZDNA-DIGXQUICSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 701.93, ALogP 8.08, HBA 7, HBD 3, PSA 154.83, QED 0.05
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: IAOXLWDRNCVJBE-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: RVFJUGFEQYVYCP-ZVMPEUKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.56, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: KXGOSZXOKPHJFK-NEPJUHHUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.31, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UTNKRZDTQCZJAV-UIMJFUIOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 872.81, ALogP -0.95, HBA 23, HBD 1, PSA 311.89, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: VRXJCJYEASMQQU-ZESVGKPKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.55, ALogP -4.94, HBA 16, HBD 8, PSA 269.4, QED 0.14
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(NC(=N)N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3ccccc32)cc1
InChIKey: NUDAONZFDSLTMY-HUBRGWSESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 622.66, ALogP 0.86, HBA 13, HBD 6, PSA 223.72, QED 0.1
Compound (SMILES): N=C(N)Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RDUQRAUYJHCRJD-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 468.47, ALogP -0.15, HBA 10, HBD 7, PSA 200.44, QED 0.14
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC4CCCCC4C3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: AEGKEQPSPQTHKK-HSJBNPAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.61, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: YMVVHHYEHBPGNW-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 805.07, ALogP 8.09, HBA 9, HBD 1, PSA 105.61, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CC(OC)OC3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-CLADQVCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12
InChIKey: BJCYJTZOIYTVTC-QHCPKHFHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 442.57, ALogP 3.23, HBA 3, HBD 4, PSA 126.52, QED 0.18
Compound (SMILES): O=Cc1cc2ccc(C(=O)Nc3cccc4c5c([nH]c34)[C@@H]3Oc4c(O)ccc6c4[C@@]34CCN(CC3CC3)[C@H](C6)[C@]4(O)C5)cc2cc1C=O
InChIKey: FAAITYPIDMPBCP-GSMBKCQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from delta opioid receptor expressed in human HEK293 cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 639.71, ALogP 5.6, HBA 7, HBD 4, PSA 131.96, QED 0.18
Compound (SMILES): O=C1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-UNMCSNQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: STILCXPFLFVFPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1184.31
Compound (SMILES): C[C@@H]1CC[C@H]([C@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-YVILZHTOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.32, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: ZHTZIUSLOIZPHL-KNTDEHBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4C)[C@@H](C2)N(C)CC[C@]315
InChIKey: RIURPOJYJOVIKD-FGNNMPKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
InChIKey: MZOINCAZOJZJFT-QVUVTZRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(C)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: FLLNTYIXKCHHQH-TXFKFGOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: KODQXFPDEKACDT-WJCIMCJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: PJWLZVHHANRDDX-WJCIMCJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
InChIKey: FMABZRUGTFUOAV-QVUVTZRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: DJZCBLWYODYYBU-NXBHRNTPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2C[C@@]34CC[C@@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIKey: ULMSSZRDKGYCJJ-DYYWPUJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: PRPILDKNAGXNHG-KDNTWPCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 486.61, ALogP 3.67, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: UTZGXQJYZFJMQA-XLFZSTNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JBOQQMROLOTLHB-QXBRHUNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: HVJSRTWEAYGCPN-QTXVBCKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ATSAUJUUMADFLJ-ODGCDXHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JNSXETCCDYBEEE-ODGCDXHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 531.61, ALogP 3.57, HBA 7, HBD 2, PSA 114.17, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: JLGLWPIHBBGNAU-WOYXWXRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.66, ALogP 4.44, HBA 5, HBD 1, PSA 42.96, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: LODHFYXTHWDEIJ-QFYDYFOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XYKPUZDBFYADTM-BNSXOKBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 2, PSA 53.96, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IPCUROXJWYEEMT-HZLTZPQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 9.95 nM (pChEMBL 8)
Descriptors: MW 507.07, ALogP 4.79, HBA 5, HBD 2, PSA 53.96, QED 0.55
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccccc5C)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KMRLAXVKJZMFFJ-LABJTRQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccc(C)cc5)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IQUJPSZZBAYWMS-JBSWOLFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human cloned kappa opioid receptor
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIKey: YMTNCGNKMLTCMT-DEOSSOPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.59, ALogP 3.27, HBA 3, HBD 4, PSA 126.52, QED 0.17
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C
InChIKey: JNAFKCJWVUJAQU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.61, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NCCN)c(OC)c1
InChIKey: RWMLTVKEJBMKMC-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.67, ALogP 4.44, HBA 7, HBD 3, PSA 103.01, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: DSKXYHYADVMGDR-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.73, ALogP 5.23, HBA 6, HBD 4, PSA 112.65, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCNC2)c(OC)c1
InChIKey: QIYOXEQGZPLGBP-SARHOQKNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 631.78, ALogP 5.49, HBA 7, HBD 4, PSA 121.88, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCCNC1
InChIKey: DESJRSILBBZHEG-WPNNEGNSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 571.73, ALogP 5.47, HBA 5, HBD 4, PSA 103.42, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)c(OC)c1
InChIKey: BRFWOWNZIQIQTQ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 631.78, ALogP 5.49, HBA 7, HBD 4, PSA 121.88, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCNCC1
InChIKey: FRKGNEAURFFNKA-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 571.73, ALogP 5.47, HBA 5, HBD 4, PSA 103.42, QED 0.18
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1
InChIKey: GQRRMXRDZHSZNL-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 557.7, ALogP 5.41, HBA 5, HBD 4, PSA 103.42, QED 0.19
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: SXXCJMWDJJZVGN-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.76, ALogP 5.98, HBA 5, HBD 4, PSA 103.42, QED 0.16
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: PROMAYDRALXCHH-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 560.75, ALogP 5.55, HBA 5, HBD 3, PSA 87.63, QED 0.2
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.59, ALogP 1.39, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIKey: AEGGQHBFSYNDCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 5905 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.36, ALogP 1.51, HBA 5, HBD 3, PSA 120.84, QED 0.63
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: VIVONNOAICGKHO-YHTQWIGQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)C2
InChIKey: QSGPKQOEFRHVCP-OULLVITASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2
InChIKey: CYWHFSXYERRILP-YHTQWIGQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIKey: ZZHVRXFTAGBDQH-HPOKFRIQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)C2
InChIKey: JDTJZHYLLBAZBK-GJAKSKTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1.Cl
InChIKey: AWMRZHJPWZALJK-UCIRXCHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 491.66, ALogP 4.1, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: SFWYWKVSAHDQRB-HBYDGSNJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)cc1.Cl
InChIKey: KHAVEQOYGDJRKS-FAUUQAMASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.7, ALogP 4.21, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): Cc1cnc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: GBODQUGHZFYXKL-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c2ccccc2n1.Cl
InChIKey: FTZCQBWRLSISAD-PCHOJKRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-YEJCBSSVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-LDOMCPGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 239.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)ccc(F)c2n1.Cl
InChIKey: PUBSQJWAOGDYQL-XDMBHIPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 537.7, ALogP 4.87, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl
InChIKey: FJWVIPORYNQKTN-AXZNLXDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-LDOMCPGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: IUBHLRLKTQMDFJ-ZWAFISQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 642.72, ALogP 9.59, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: UBRLVJXYHRSFDD-QRZWKYBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 608.27, ALogP 8.94, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIKey: ODBHOLKTMJCQDG-RRQPKOPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.58, ALogP 0.77, HBA 11, HBD 2, PSA 154.89, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: SFXKNCWAEJLTOL-NUWAEBNJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: FTGXNJJEROSIGH-UCHLLNTJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 578.76, ALogP 2.56, HBA 9, HBD 1, PSA 158.62, QED 0.56
Compound (SMILES): CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: PAARPNZJZZBXBY-ZLPQYYEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.63, ALogP 4.89, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
InChIKey: ZKVYRXMIRABJJO-DOSVXBPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 505.62, ALogP 4.55, HBA 4, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BBDHNYKAQBEFTI-MPIJUEPZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.81, ALogP 3.99, HBA 7, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKOMXGLUQRAPQU-KVFSHQEESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(N)C1C5
InChIKey: WWWFZTYANOYXAV-NHHVUSELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.46, ALogP 2.76, HBA 4, HBD 3, PSA 74.51, QED 0.57
Compound (SMILES): CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: ZLCHACBECUMKAL-SSNGLDLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCCc2ccccc2)C1C5
InChIKey: YTWJWDDYBVMLGJ-ZCPWPLGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 491.64, ALogP 5.02, HBA 4, HBD 3, PSA 60.52, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)C1C5
InChIKey: KZCZLNDSDZJRFZ-LILGDFOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.59, ALogP 4.16, HBA 4, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
InChIKey: PPEVMLHWEDYTPY-MZIILFHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.62, ALogP 6.07, HBA 3, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: LQSPBMZMOPAOOK-UKRMFAJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.57, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)C1C5
InChIKey: ORZIUHFLZJAQAE-XJHIRHBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 477.61, ALogP 4.63, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: KNIJPQOCIDQTJR-DYZJZLFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.51, ALogP 3.41, HBA 4, HBD 3, PSA 60.52, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DSRMUJPYUHDISF-DNNBLBMLSA-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 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.4, ALogP 0.79, HBA 8, HBD 4, PSA 112.66, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-NHOKMAFPSA-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 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: YBZHWDBTBCHQTH-XKVFNRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQSTWOIIMKNFPE-DSPGLSBSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.82, ALogP 1.05, HBA 8, HBD 4, PSA 112.66, QED 0.6