lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H](C)c4ccc5ccccc5c4)CC3)ccc2s1
InChIKey: ZFBBPHDPDPYJOR-NBGIEHNGSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.68, ALogP 3.99, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)c(Cl)c2)C2CCCNC2)cc1
InChIKey: XWBPISXEMVNFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.25, ALogP 5.25, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): N#Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: NAUGJIPCCWPJEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Oc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: MYWMXSJPLVTXFS-QPJJXVBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.54, ALogP 2.77, HBA 8, HBD 4, PSA 98.23, QED 0.41
Compound (SMILES): Oc1ccc(CCNc2nc(NCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: KUTNKZOUCQQIIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.53, ALogP 2.3, HBA 8, HBD 4, PSA 98.23, QED 0.42
Compound (SMILES): Oc1ccc(CCNc2nc(NCCCc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: CHVWALVAKFEZLK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.56, ALogP 2.69, HBA 8, HBD 4, PSA 98.23, QED 0.36
Compound (SMILES): c1nc(CC2CCCCN2)c[nH]1
InChIKey: DLZVJIHUEYGTJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 165.24, ALogP 1.09, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): CCC(=O)CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: TUVJIFINMSRIRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.15, ALogP 4.45, HBA 9, HBD 2, PSA 97.72, QED 0.29
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H](C)c4ccc(F)cc4)CC3)ccc2s1
InChIKey: SPPQWKSEPYCVRT-LAUBAEHRSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.61, ALogP 2.98, HBA 7, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: CNLNLRSKSQWGOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: SRQUFBCRUHYBHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.3, ALogP 4.26, HBA 3, HBD 1, PSA 32.5, QED 0.53
Compound (SMILES): COc1cc2nc(-c3ccccc3)c(C)c(O)c2cc1-c1cnco1
InChIKey: LICSERVEPAYHPU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): COc1cc2nc(N(C)C)cc(O)c2cc1-c1cnco1
InChIKey: PWSNZXGOSSLDOM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.3, ALogP 2.67, HBA 6, HBD 1, PSA 71.62, QED 0.8
Compound (SMILES): CNc1cc(O)c2cc(-c3cnco3)c(OC)cc2n1
InChIKey: OQSKTDDTRVNJSV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.28, ALogP 2.65, HBA 6, HBD 2, PSA 80.41, QED 0.76
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccncc3)CC2)n1
InChIKey: BMBRGXHCBMOLNP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H](C)c4cccc5ccccc45)CC3)ccc2s1
InChIKey: VVBWFPHSMNKWQI-NZQKXSOJSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.68, ALogP 3.99, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H](C)c4ccc5ccccc5c4)CC3)ccc2s1
InChIKey: ZFBBPHDPDPYJOR-CJFMBICVSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 518.68, ALogP 3.99, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: CAEVTCNGVAGFQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 254.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.52, ALogP 5.07, HBA 7, HBD 0, PSA 84.88, QED 0.27
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: GHRXOERWFGLWFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COS(N)(=O)=O
InChIKey: FIYXUOWXHWJDAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 111.12, ALogP -1.16, HBA 3, HBD 1, PSA 69.39, QED 0.46
Compound (SMILES): CN1CCN(c2nc(NCCCCc3ccccc3)nc(NCCc3ccc(O)cc3)n2)CC1
InChIKey: AYHUOEMBVSDVSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.61, ALogP 3.42, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): COc1cc2nc(-c3cccc(C)c3)cc(O)c2cc1-c1cnco1
InChIKey: YVQKKYMUYMMWRH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CN1CCN(c2ncc(Cc3cn(CC(=O)N(C)Cc4ccc(-c5ccc(Cl)cc5)cc4)c(SCc4ccc(F)cc4)nc3=O)cn2)CC1
InChIKey: QACJRVCEGDIMHU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 698.27, ALogP 5.79, HBA 9, HBD 0, PSA 87.46, QED 0.13
Compound (SMILES): COc1cc2nc(Cc3ccccc3)cc(O)c2cc1-c1cnco1
InChIKey: KFOFITHKZCJKBC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 4.19, HBA 5, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): Brc1cccc(Nc2ncnc3c2ccc2[nH]cnc23)c1
InChIKey: NIYBTTXLFLIXIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc4cc[nH]c4c23)c1
InChIKey: DRORNTZBMUKMSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 339.2, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc4[nH]cnc4c23)c1
InChIKey: ZCTBHAZSEIICRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: NNIMHCOGAZQETJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.48, ALogP 3.7, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: CRGWYFCBJXFDDG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.51, ALogP 4.09, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N
InChIKey: OEGABHQAWDXQMV-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 282.34, ALogP 0.08, HBA 4, HBD 2, PSA 94.46, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1
InChIKey: LUDXTOOSADNGBU-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: LXEDKIMJQBOMSU-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.5, ALogP 1.67, HBA 5, HBD 2, PSA 103.69, QED 0.65
Compound (SMILES): c1nc(CCC2CCCNC2)c[nH]1
InChIKey: ARRCCCIOHBCTKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): COc1cc2nc(-c3cccc(O)c3)cc(O)c2cc1-c1cnco1
InChIKey: XLFOSIACLINZKU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.33, ALogP 3.98, HBA 6, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccccc3C)cc(O)c2cc1-c1cnco1
InChIKey: DUNKXBQFIBTFTD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnc(N(C)C)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PFZMHJOFRXOZOU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 643.19, ALogP 6.1, HBA 8, HBD 0, PSA 84.22, QED 0.13
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnc(N3CCOCC3)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: RKXWGKOWQXHRDX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 685.23, ALogP 5.87, HBA 9, HBD 0, PSA 93.45, QED 0.13
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: KAOFBZKRQRATKQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 658.2, ALogP 6.82, HBA 8, HBD 0, PSA 90.21, QED 0.1
Compound (SMILES): CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.O=C(O)C(=O)O
InChIKey: XLCUWKLXDCMFII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 393.58, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: APDAFEORIXULGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc21
InChIKey: WYMUHCAWPDYRJQ-HSZRJFAPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 557.72, ALogP 4.73, HBA 8, HBD 2, PSA 82.86, QED 0.27
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HXUMWNNFTZKWGW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 484, ALogP 2.81, HBA 9, HBD 3, PSA 98.67, QED 0.4
Compound (SMILES): O=C(NCCCCc1ccc(O)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: RUERMKZVLUCBOC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.54, ALogP 4.18, HBA 4, HBD 4, PSA 81.59, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(NCCN(C)C)c2cccc(OC)c2)cc1
InChIKey: UWWHXJUMGYMUHH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3cccnc3)CC2)n1
InChIKey: CDAFOCZZOLXAMW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: KQTPWMRJUWMKBZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 645.78, ALogP 4.73, HBA 9, HBD 0, PSA 107.16, QED 0.15
Compound (SMILES): CN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: NAMNFWDQVDRZFL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.7, ALogP 5.2, HBA 8, HBD 0, PSA 96.81, QED 0.16
Compound (SMILES): CCCCOS(N)(=O)=O
InChIKey: BZTLBVUBTRSJCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 153.2, ALogP 0.01, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(OCCN(C)C)c2cccc(OC)c2)cc1.O=C(O)C(=O)O
InChIKey: MEFOOHOCBPLWES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.84, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: NJNKGVYOCWPQJO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: NGMUYVHKTNXDER-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.46, ALogP 3.65, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): Brc1cccc(Nc2ncnc3c2oc2ccccc23)c1
InChIKey: IBILPMVWJIFCOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.18, ALogP 4.88, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl
InChIKey: NUNZKHGTGVEOGX-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): Brc1cccc(Nc2ncnc3c2sc2ncsc23)c1.CO
InChIKey: XAVPAYZUCGISCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.26, ALogP 4.81, HBA 6, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NCCCCc1cccc(Cl)c1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: ZFBSXBWRSPUKKI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 436.98, ALogP 5.13, HBA 3, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): c1nc(C[C@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-SSDOTTSWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(C[C@@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-ZETCQYMHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cccc(Br)c3)cc(O)c2cc1-c1cnco1
InChIKey: OGBXETHSOCNLCF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.23, ALogP 5.03, HBA 5, HBD 1, PSA 68.38, QED 0.53
Compound (SMILES): c1nc(CCCC2CCCNC2)c[nH]1
InChIKey: LMPVKITTWDPCLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIKey: WHSVUMREWKZRDJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 636.22, ALogP 4.61, HBA 9, HBD 2, PSA 114.79, QED 0.22
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1
InChIKey: WYFVTNOCGBZVTN-XIEYBQDHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 648.23, ALogP 5.08, HBA 9, HBD 2, PSA 114.79, QED 0.21
Compound (SMILES): Clc1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: GVYCRVHJUXXHSO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 283.76, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: OVTJBWIVHBJRMO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): Nc1cccc2c1ncn2-c1ccccc1
InChIKey: XOJLBJGBKKVOEC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): O=C(c1ccccc1)n1cnc2ccccc21
InChIKey: IYVBKVVOHXVKRD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.72, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): C1=C(c2c[nH]cn2)CCNC1
InChIKey: NYMBHXQAMFVNIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 149.2, ALogP 0.79, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): COc1cc2nc(-c3cc(C)ccc3C)cc(O)c2cc1-c1cnco1
InChIKey: YEVMPOADNPUQGL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.39, ALogP 4.89, HBA 5, HBD 1, PSA 68.38, QED 0.57
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(C)c3)cc(O)c2cc1-c1cnco1
InChIKey: NHCZTUMGCZNJIL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 346.39, ALogP 4.89, HBA 5, HBD 1, PSA 68.38, QED 0.57
Compound (SMILES): COc1cc2nc(-c3ccc(C(=O)O)cc3)cc(O)c2cc1-c1cnco1
InChIKey: REFCCVKTWAIDKV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.34, ALogP 3.97, HBA 6, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: MGSNXYJVJSGMCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc2c1ncn2-c1ccccc1
InChIKey: OOUYIJDBPFMTDV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1ncn2-c1ccccc1
InChIKey: WRSQPWFEWNUDQR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CN(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: IAOZVNNGQQTNMM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 585.68, ALogP 5.46, HBA 7, HBD 0, PSA 73.02, QED 0.16
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: CYTZLDXDKUXCTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 588.11, ALogP 5.64, HBA 7, HBD 1, PSA 81.81, QED 0.17
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: APULCUIMBNDFRA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 613.69, ALogP 5.53, HBA 8, HBD 0, PSA 90.21, QED 0.14
Compound (SMILES): O=C(NCCCCc1ccc(Cl)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: RMDZIIOFDNVKFH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.98, ALogP 5.13, HBA 3, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): Cc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1
InChIKey: HCLMFCKWJSNHFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.57, ALogP 4.79, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(CN(C)C(=O)Cn3cc(Cc4cnn(C)c4)c(=O)nc3SCc3ccc(F)cc3)cc2)cc1
InChIKey: JVEAESRBTKQMAI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.72, ALogP 5.63, HBA 7, HBD 0, PSA 73.02, QED 0.16
Compound (SMILES): Brc1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIKey: ZGFNQDIBQOZEFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.24, ALogP 4.75, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC(C)(C)C#N
InChIKey: AMODCLLFUCTCGK-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 310.4, ALogP 0.86, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C1CCCCC1
InChIKey: BFSJCBZEUNKESV-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.53, ALogP 2.62, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: KLNHRDVDAQJAGQ-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.47, ALogP 1.69, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): c1nc(CC2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(CCCC2CCCCN2)c[nH]1
InChIKey: UXYHRAYDBQKHHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 193.29, ALogP 1.87, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1cc2nc(C(C)(C)C)cc(O)c2cc1-c1cnco1
InChIKey: RSGFVDIYVOUFMZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3.9, HBA 5, HBD 1, PSA 68.38, QED 0.78
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COC(=O)c1cccc2c1ncn2-c1ccccc1
InChIKey: DWFIUTDYSFGDMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): O=C(NCCCCc1ccc(C(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: YXXCUQZRVGNUMB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.54, ALogP 5.5, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): Clc1cccc(Nc2ncnc3c2sc2ncccc23)c1
InChIKey: LRYUYVGCKNONRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.79, ALogP 4.64, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C#N)CCc1ccccc1
InChIKey: AUKJFHMAFFUJSG-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5[nH]ccc45)CC3)ccc2s1
InChIKey: QLWUFJMNMTWXBL-GOSISDBHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.61, ALogP 3.08, HBA 7, HBD 3, PSA 93.72, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MMHUEYFGJWFVND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.71, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: JAJVZRYUQUCWCY-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.5, ALogP 2.23, HBA 4, HBD 2, PSA 94.46, QED 0.68
Compound (SMILES): CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: YGFYHFGYZSRXGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 567.14, ALogP 3.16, HBA 9, HBD 2, PSA 100.96, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RPOZUIGORSHZLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: LKDDUCONRFBZBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.54, ALogP 5.79, HBA 4, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)N3CCOCC3)CC2)n1
InChIKey: NIZYIFRLPAIPRM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 595.15, ALogP 3.53, HBA 9, HBD 2, PSA 110.19, QED 0.36
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccccc2nc2ccc(OC)cc12
InChIKey: PCAVCGOUIHDLJZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.52, ALogP 5.32, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(-c4cnco4)c(OC)cc3n2)cc1
InChIKey: FGTQDNVLKJQAMV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 348.36, ALogP 4.28, HBA 6, HBD 1, PSA 77.61, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(O)cc3)cc(O)c2cc1-c1cnco1
InChIKey: LAZMBVWHUPTDFC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.33, ALogP 3.98, HBA 6, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(Br)cc3)cc(O)c2cc1-c1cnco1
InChIKey: KZHIIZNQJMPKSE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.23, ALogP 5.03, HBA 5, HBD 1, PSA 68.38, QED 0.53
Compound (SMILES): COc1cc2nc(-c3ccc(C)cc3)cc(O)c2cc1-c1cnco1
InChIKey: NDACTGITQVDOGY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C3CCCC3)CC2)n1
InChIKey: GQHUTLHEBZVCAN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 550.15, ALogP 5.02, HBA 8, HBD 2, PSA 80.65, QED 0.35
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: GLTVVRJGWNLKEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.58, ALogP 5.77, HBA 5, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): CC(C)C[C@](C)(NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: FWGAVUOEFFSTBB-UGKGYDQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.7
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C(=O)Cn3ccnc3)CC4)cc(O)c2cc1-c1cnco1
InChIKey: OBJIDFFFYDQSOA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.54, ALogP 4.61, HBA 8, HBD 1, PSA 106.51, QED 0.37
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C(=O)CN3CCOCC3)CC4)cc(O)c2cc1-c1cnco1
InChIKey: BSTNVPSEWYWBEN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.58, ALogP 4.05, HBA 8, HBD 1, PSA 101.16, QED 0.41
Compound (SMILES): COCC(=O)N(C)C1CCc2ccc(-c3cc(O)c4cc(-c5cnco5)c(OC)cc4n3)cc21
InChIKey: XNPWAJSWOBTEFV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.5, ALogP 4.36, HBA 7, HBD 1, PSA 97.92, QED 0.46
Compound (SMILES): CCCOS(N)(=O)=O
InChIKey: GGIUUCJLIYQRAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 139.18, ALogP -0.38, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): c1nc(CCC2CCCCN2)c[nH]1
InChIKey: PCDPTLHPAMRZIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 179.27, ALogP 1.48, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): C=CCN1CCN(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: BZUGHJHEYULBOF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57