lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LYLNGAGMHRAPQN-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 330.43, ALogP 3.05, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SIBGGDCAIVTUSP-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 1.73, HBA 5, HBD 0, PSA 85.35, QED 0.61
Compound (SMILES): Cc1cccnc1NC(=O)NC1=NC(=O)CN1C
InChIKey: HBHUUTCZSGHMQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 247.26, ALogP 0.34, HBA 4, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Clc1ccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: UBYSUZKGOKVEIR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.78, ALogP 4.66, HBA 2, HBD 1, PSA 33.61, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOHBLZKJZRMREF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.41, ALogP 3.46, HBA 9, HBD 2, PSA 128.06, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n3nc(-c4ccco4)nc23)n1
InChIKey: NQZFCYATTXZYSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FOGWWSYFICDSNU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SRNYNTJDFPPRNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-TYPHKJRUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2ccc(OC)cc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: AOGVIQYJUIIKMJ-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.58, ALogP 1.78, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VPFWEOMLKRXUAC-LDNFRZNASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.43, ALogP -0.16, HBA 10, HBD 4, PSA 160.72, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNYDMFMNLHBJHR-SSHHRWTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.85, ALogP 0.49, HBA 9, HBD 4, PSA 151.49, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-JCOPYZAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIKey: LLRSZRHGSLZKLH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.39, ALogP 2.37, HBA 9, HBD 1, PSA 99.61, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RMHGHWPCCLKLAE-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.41, ALogP -0.5, HBA 10, HBD 5, PSA 176.66, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-LNLSOMNWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): C=CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: YZRNUMHABGDGTN-DNLWUEFJSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 332.44, ALogP 1.11, HBA 6, HBD 4, PSA 99.38, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CCC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KPAXZSMXFNRRAR-ROJLCIKYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 647.26, ALogP 5.65, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 859.99, ALogP -0.75, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): Cc1ccc([S+]([O-])c2ccccc2CN(C)C)c(N)c1
InChIKey: BXVHYBOSHLZFER-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 288.42, ALogP 2.81, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: GRHZPOKPBBOJOD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 304.42, ALogP 2.47, HBA 4, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1090.2
Compound (SMILES): CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: SBVLOVCZMGZLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.44, ALogP 2.58, HBA 6, HBD 1, PSA 67.39, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCC3(O)CCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: BSNOOUBZAZNTTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.46, ALogP 4.06, HBA 5, HBD 2, PSA 81.14, QED 0.62
Compound (SMILES): Nc1c(C(=O)c2cccc(CCO)c2)cnn1-c1ccc(F)cc1
InChIKey: YNQCAQKAWQPMQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.34, ALogP 2.36, HBA 5, HBD 2, PSA 81.14, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCS(N)(=O)=O)c2)cnn1-c1ccc(F)cc1
InChIKey: PUBQBMIAESKDQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.42, ALogP 1.66, HBA 6, HBD 2, PSA 121.07, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGCYCQCRVUEGF-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.46, ALogP 0.43, HBA 10, HBD 5, PSA 180.59, QED 0.32
Compound (SMILES): CS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: FAOCNBXKNCERRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.44, ALogP 2.41, HBA 6, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QBLSLPHSICILCF-SSHHRWTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.41, ALogP -0.17, HBA 9, HBD 4, PSA 151.49, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PNPZPGXLWMXQMG-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.45, ALogP -0.1, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): Cc1cc2nc(C(=O)O)ccc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QFHPGLKTTMRBBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Efficacy against TRAF-alpha-1 reporter cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.4, ALogP 5.17, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc([N+](=O)[O-])cc4)C(=O)Nc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMUWJCGJJPZQEP-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 636.54, ALogP 1.67, HBA 14, HBD 5, PSA 270.11, QED 0.14
Compound (SMILES): CC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: VYZNEDVUQBPGQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.42, ALogP 3.53, HBA 5, HBD 2, PSA 81.14, QED 0.65
Compound (SMILES): Nc1c(C(=O)c2cccc(C(O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: NETMPCVQLSKQCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.34, ALogP 1.85, HBA 6, HBD 3, PSA 101.37, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-JCOPYZAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccccc2CN(C)C)c(N)c1
InChIKey: DSAPXKWYVMTXKI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): Cc1ccc(Nc2ccccc2CN(C)C)c(N)c1
InChIKey: HWLVSITUDAPLNE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 255.37, ALogP 3.38, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): Cc1ccc(N(C)c2ccccc2CN(C)C)c(N)c1
InChIKey: YGVNVXMPAVCLBG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 269.39, ALogP 3.41, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-LNLSOMNWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-LNLSOMNWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-JCOPYZAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): CCN(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: UWLGSNCXKLOAAD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 283.42, ALogP 3.8, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: MFCNYVIQGJNQQJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 345.49, ALogP 4.98, HBA 3, HBD 1, PSA 32.5, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-KNOQFWTLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-JBACZVJFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JNCGPUJPMPRVLW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLMBOLOCASDIAK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.45, ALogP 2.56, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZPGYWZHPIGXUNA-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 360.48, ALogP 2.6, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c12
InChIKey: KCSUDWWHMBOALW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 442.94, ALogP 4.73, HBA 4, HBD 2, PSA 80.42, QED 0.44
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)cc3)c(O)nc12
InChIKey: AIRPNQJNJIBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.4797 nM (pChEMBL 9.319999694824219)
Descriptors: MW 424.5, ALogP 4.2, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(=O)[nH]c12
InChIKey: KWGCCNJTWRSFKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 10.32 nM (pChEMBL 7.989999771118164)
Descriptors: MW 422.53, ALogP 4.47, HBA 4, HBD 2, PSA 80.42, QED 0.45
Compound (SMILES): O=C(O)c1nc(C2CCCCC2)nc(O)c1O
InChIKey: SKQSAVBVNPPLAZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 238.24, ALogP 1.63, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35867 nM (pChEMBL 4.445000171661377)
Descriptors: MW 451.53, ALogP 3.12, HBA 10, HBD 3, PSA 105.69, QED 0.43
Compound (SMILES): O=C(O)c1nc(Cc2ccccc2)nc(O)c1O
InChIKey: KKFDSUVIQPBLJU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.22, ALogP 1.18, HBA 5, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): O=C(O)c1nc(-c2ccco2)nc(O)c1O
InChIKey: PAQPHTZYNPKGGZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 222.16, ALogP 0.85, HBA 6, HBD 3, PSA 116.68, QED 0.69
Compound (SMILES): O=C(O)c1nc(-c2nccs2)nc(O)c1O
InChIKey: NEMMZANCTYVVNM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 239.21, ALogP 0.71, HBA 7, HBD 3, PSA 116.43, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-GIVPXCGWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc(Cl)cn4)C(=O)Nc4ccc(Cl)cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJGLCROUFKPYMM-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 617.41, ALogP 1.95, HBA 12, HBD 5, PSA 209.61, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AKCBRQLOMNHFCW-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.31, ALogP 1.53, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-NRSPTQNISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SDALNHRMLOKYJO-YRIIQKNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 599.65, ALogP 2.61, HBA 10, HBD 5, PSA 172.75, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-TYPHKJRUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
InChIKey: ZJFOKCJSDQHKEQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 3.39, HBA 7, HBD 2, PSA 69.21, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIKey: FEQKTDZLVBIVIV-YFBGDSSHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 537.5, ALogP 3.25, HBA 10, HBD 2, PSA 149.2, QED 0.17
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: YZJHFZGURSEKJH-LVTUVZGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.39, ALogP 2.29, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L in human HepG2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-JCOPYZAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-GNAFDRTKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-BQAIUKQQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-JBACZVJFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Cc1ccc(N(c2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: NBVSCHGTCFRUCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.46, ALogP 5.11, HBA 3, HBD 1, PSA 32.5, QED 0.66
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: GEBDYHRDARRAJZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.61, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-IMMIMJPRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1034.14
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1
InChIKey: RRVNVNTZDUESSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 682.93, ALogP 8.35, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13
InChIKey: QEWPVAOWLNMLRI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.46, ALogP 1, HBA 9, HBD 6, PSA 145.66, QED 0.18
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-QDSLRZTOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: YJZSUCFGHXQWDM-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8911 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.48, ALogP 4.84, HBA 5, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)OCC)c(O)c2c1
InChIKey: PJIJFXCCWXUGMR-SRKDFGFSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.38, ALogP 2, HBA 10, HBD 3, PSA 160.32, QED 0.24
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1134.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1076.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CHVZZDMXXHMJNM-BPYPMLAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1148.28
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of 20 nM [3H]GSK304649 from Human immunodeficiency virus 1 integrase by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced IL1-beta production in human whole blood
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): Cc1ccc(C(O)c2ccccc2CN(C)C)c(N)c1
InChIKey: ZXSCHWNAHIGTOP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against NET
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 2.72, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: STHTUYXXUBUJIE-NMIKHESWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 830, ALogP 0.04, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: WGLOHHGRWPHJBM-MAVCTHMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 844.03, ALogP 0.58, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVZTZLFKKLVBJF-JDABYTJISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R transfected in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 880.06, ALogP 1.19, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3[nH]c(C(=O)O)cc3c2Br)ccc1O
InChIKey: PKPVFOLUOGCXPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Efficacy against TRAF-alpha-1 reporter cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.13, ALogP 6.01, HBA 3, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AYIOONPUFNVWIY-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 495.32, ALogP 1.07, HBA 9, HBD 4, PSA 151.49, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: OIMACDRJUANHTJ-XPWFQUROSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Ability to inhibit the rat muscle adenylate kinase (AK II) isozyme in competition with the AMP varied
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 916.37, ALogP -2.33, HBA 27, HBD 11, PSA 480.5, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-LMNWYZMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc3c2Cl)ccc1O
InChIKey: FWMUQGROYMTIHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Efficacy against TRAF-alpha-1 reporter cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.23, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.53