lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1
InChIKey: RNMDGSNXLAWNET-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 601.54, ALogP 7.38, HBA 7, HBD 2, PSA 121.97, QED 0.18
Compound (SMILES): c1csc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)c1
InChIKey: CLTLMZDQIBJPKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.5, ALogP 3.68, HBA 7, HBD 0, PSA 56.32, QED 0.5
Compound (SMILES): N=C(N)NCC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LOAUXOACERDXAB-BNHYGAARSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 218.26, ALogP -3.09, HBA 5, HBD 7, PSA 134.62, QED 0.2
Compound (SMILES): N=C(N)NCCCN1C[C@H](O)[C@H](O)[C@H]1CO
InChIKey: SRVFEOTUDNUOFZ-GJMOJQLCSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.28, ALogP -2.74, HBA 5, HBD 6, PSA 125.83, QED 0.17
Compound (SMILES): c1ccc(Cc2noc(-c3cn(CCN4CCCCC4)c4ccccc34)n2)cc1
InChIKey: YPMZTMMTSLUVCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 386.5, ALogP 4.77, HBA 5, HBD 0, PSA 47.09, QED 0.48
Compound (SMILES): COc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: TZZYKKJDNVAHKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]WIN-55212-2 from CB2 receptor in Sprague-Dawley rat spleen membrane
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.5, ALogP 3.62, HBA 7, HBD 0, PSA 65.55, QED 0.46
Compound (SMILES): Brc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: CDLABKJCYUMROI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.37, ALogP 4.38, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): N=C(N)Nc1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: ZQFHFKSXRFPQQC-GRYCIOLGSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.33, ALogP -1.11, HBA 5, HBD 6, PSA 125.83, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: URZMQRPARYJONA-GRYCIOLGSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.31, ALogP -1.13, HBA 5, HBD 5, PSA 113.8, QED 0.35
Compound (SMILES): OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIKey: HMFHBZSHGGEWLO-SOOFDHNKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 150.13, ALogP -2.58, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CCCCCn1cc(-c2nc(Cc3ccccc3)no2)c2ccccc21
InChIKey: ZKHVZIDXMRTGCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.45, ALogP 5.47, HBA 4, HBD 0, PSA 43.85, QED 0.42
Compound (SMILES): c1ccc(CCc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: JAVNRTSIFAPTQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.5, ALogP 3.81, HBA 6, HBD 0, PSA 56.32, QED 0.47
Compound (SMILES): Clc1ccccc1Cc1noc(-c2cn(CCN3CCOCC3)c3ccccc23)n1
InChIKey: CNKBVNMRAAYLLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): O=C1NC(Cn2cc(-c3nc(Cc4ccccc4)no3)c3ccccc32)CO1
InChIKey: NTLXIWQHGSPFAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.4, ALogP 3.39, HBA 6, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N(C)S(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: BRKQFOZQLBPTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: XTIIULLLRGBXKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.66, ALogP 5.03, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O
InChIKey: WTSMHXPVVATNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.63, ALogP 4.26, HBA 6, HBD 1, PSA 80.76, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CCCO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AKQYHINCCZWWCM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.8, ALogP 4, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1CCO)c1cc2cc(Cl)ccc2[nH]1
InChIKey: KDZLOYQRXSWXKV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.77, ALogP 3.61, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=C(Nc1cccc(CCO)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VRXWVOGQHOAHKW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.77, ALogP 3.61, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(O)CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SHCHFGSUYJUEBR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.77, ALogP 3.1, HBA 3, HBD 4, PSA 85.35, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(CO)CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DBCJOEBYIVBVIC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.8, ALogP 3.14, HBA 3, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): COCC(O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: PMKHJBQHKKMPMQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.8, ALogP 3.75, HBA 3, HBD 3, PSA 74.35, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: JMCBIKYQULEIOX-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.33, ALogP 0.5, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccccc1
InChIKey: LDLLYKAZPLGUFZ-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.31, ALogP 0.19, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(C)(=O)=O
InChIKey: QTAWCJGFQMZWFT-LURJTMIESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 221.23, ALogP -1.24, HBA 5, HBD 0, PSA 80.75, QED 0.54
Compound (SMILES): O=C(NC1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: XMPBXUZPAWNGDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 422.49, ALogP 2.22, HBA 7, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): O=C(NC1c2ccccc2CCC1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: CNYUCQIDCSCYGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 436.51, ALogP 1.74, HBA 7, HBD 2, PSA 88.73, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: GDOISIIWVAYJII-YJBOKZPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.47, ALogP 1, HBA 7, HBD 2, PSA 88.73, QED 0.82
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: FMGZEUZJWPJRHN-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.48, ALogP 1.1, HBA 7, HBD 2, PSA 88.73, QED 0.8
Compound (SMILES): CCCCCCCCCCCCN1C(=O)/C(=N/O)c2ccccc21
InChIKey: RYJPEGAWXJLXRK-XUTLUUPISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 330.47, ALogP 5.13, HBA 3, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccc2F)cn1
InChIKey: YJFXBBHASHRDAP-IVMLNJAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(N)=O)c2)cn1
InChIKey: UTNWIKJEISYSBD-GCYZNPIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.63, ALogP 4.59, HBA 6, HBD 2, PSA 120.61, QED 0.54
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C#N)c2)cn1
InChIKey: SYIOIXOZKKWDGW-DWGPYAJASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.61, ALogP 5.36, HBA 6, HBD 1, PSA 101.31, QED 0.56
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: GNMMTCANYLSJCJ-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.05, ALogP 6.14, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cc(F)cc(F)c2)cn1
InChIKey: YCPIEAZVUZECSD-NRQGFZABSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 510.58, ALogP 5.77, HBA 5, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C)c2F)cn1
InChIKey: YGKYFVOUPXDQQA-HNSSBTIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.62, ALogP 5.94, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: XRIMEJDISIBNJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: OBCIEGQQVZKMIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 3241 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2ccccc2c1
InChIKey: BWGVOYZSKWZMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.55, ALogP 3.47, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2ccccc2c1
InChIKey: GECSMEHFOVHAAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.55, ALogP 3.47, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): CP(=O)(O)CCC(N)C(=O)O
InChIKey: IAJOBQBIJHVGMQ-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Lolium perenne
UniProt: C5IW59
Assay: Inhibition of glutamine synthetase in glufosinate-susceptible Lolium multiflorum C1 (Italian ryegrass) seedlings
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): NC[C@H](O)CC[C@H](N)C(=O)O
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P0A1P6
Assay: Inhibition of Salmonella Typhimurium glutamine synthetase by transferase assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.19, ALogP -1.5, HBA 4, HBD 4, PSA 109.57, QED 0.39
Compound (SMILES): CC(C)(O)C(O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: ILAKDWKJRHBOAD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 3.88, HBA 3, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCO2
InChIKey: BRUVFGNZSIDHKS-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.39, ALogP 0.67, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIKey: YFIBTPCBIAMZLW-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.54, ALogP 1.2, HBA 7, HBD 1, PSA 88.81, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against steroid sulfatase (STS) desulfation of 4-MUS
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: IUBMSLQOIUSAFA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.61, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: LIBPMSGKTCOWCM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: BAWGJERTTNYKTJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: BSNFVFFEEGERCW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: SBUQDLLDTGCUFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.45, ALogP 4.64, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): N[C@@H](CCNO)C(=O)O
InChIKey: VIWSVOOCJXAYRE-VKHMYHEASA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Glycine max
UniProt: Q43760
Assay: Inhibition of soybean glutamine synthetase by transferase assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 134.13, ALogP -1.23, HBA 4, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): O=C(O)[C@H]1O[C@@H](OCc2cc(=O)oc3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IHSDPYPXEDHVGB-JHZZJYKESA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88563
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from Mrp3-expressing Sf9 cells
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.29, ALogP -1.09, HBA 9, HBD 5, PSA 166.89, QED 0.42
Compound (SMILES): C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-SJKOYZFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIKey: PPRRJSWOEFBRDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.42, ALogP 5.12, HBA 5, HBD 2, PSA 69.4, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NC(C)C)cc2c1
InChIKey: HRBIDMDBDNPSIQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: NCOKDWPQUADBOP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: ISMFAIDKRMYKSY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.39, ALogP 3.89, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: OZSQFAOGBXJZMW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: FPUSGBFAZGKFJK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CCCCOc1ccc([C@@H](C)NCCCNCCC(c2ccccc2)c2ccccc2)cc1OCCCC
InChIKey: VSFIKHFVWBEFKU-MUUNZHRXSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to calmodulin
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.77, ALogP 7.9, HBA 4, HBD 2, PSA 42.52, QED 0.16
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCCC2)cc1
InChIKey: HFIXKYCVEYCJOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: WXNMBSMVRGWTNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): N[C@@H](CCCCP(=O)(O)O)C(=O)O
InChIKey: QIOXWRQXHFVNLV-YFKPBYRVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.15, ALogP -0.25, HBA 3, HBD 4, PSA 120.85, QED 0.35
Compound (SMILES): CC(C)=CCNC(=N)NCCCCCCN
InChIKey: MMAWEAPOXJEGLK-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 226.37, ALogP 1.59, HBA 2, HBD 4, PSA 73.93, QED 0.22
Compound (SMILES): CC(C)=CCNC(=N)NCCCCCN
InChIKey: VRMFKTMYYBSTQS-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 212.34, ALogP 1.2, HBA 2, HBD 4, PSA 73.93, QED 0.22
Compound (SMILES): N#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: YMVDRTGZDZIUGC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 183.21, ALogP 1.87, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): c1ccc(Cc2c[nH]cn2)cc1
InChIKey: HREUGOAZLRNTEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 158.2, ALogP 2, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCCCc1c[nH]cn1
InChIKey: YOTBOYFKPMRBAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 124.19, ALogP 1.75, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1cc(C(O)CO)ccc1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BZHQWZNXBDNIND-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.8, ALogP 3.41, HBA 3, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(O)CO)cc1C(F)(F)F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QFZCJYHTTPXDII-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.77, ALogP 4.12, HBA 3, HBD 4, PSA 85.35, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(O)CO)cc1F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FMOKPOYDECTYFQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.76, ALogP 3.24, HBA 3, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(O)CO)cc1Cl)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BUIYKRGIULRPHP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.22, ALogP 3.75, HBA 3, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCO2
InChIKey: MMLAOCAVJAJQBK-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.41, ALogP 1.06, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCCO2
InChIKey: XWMMIVHGOFCADZ-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.44, ALogP 1.45, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2
InChIKey: CWDULFACOYCVBO-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.36, ALogP 0.37, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCO2
InChIKey: KZZLCEDWRLUBTD-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.39, ALogP 0.76, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCCO2
InChIKey: CDDWJAOPANZSOZ-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.41, ALogP 1.15, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCO3)cc1
InChIKey: XIGAJUVEUZPGFO-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.37, ALogP 0.01, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: AMRNFCHSNOKVDZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 323.83, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WTQKKLLPYZOULB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RXQRMKXPLSFHNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIKey: LFTJOXDFIITNTM-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 0.85, HBA 7, HBD 2, PSA 97.6, QED 0.75
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O
InChIKey: CGOMLRVFZYLLDP-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.48, ALogP 0.59, HBA 7, HBD 2, PSA 111.59, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O
InChIKey: FZSSOQWBTYVEQY-YOEHRIQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.48, ALogP 0.59, HBA 7, HBD 2, PSA 111.59, QED 0.7
Compound (SMILES): NC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccccc1
InChIKey: ZSKGMMTYSWEWDJ-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 423.47, ALogP 0.92, HBA 7, HBD 2, PSA 111.59, QED 0.61
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)C(C)C3)cc2[nH]1
InChIKey: PHNRBVJUYTWJPU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.99, ALogP 4, HBA 5, HBD 2, PSA 55.39, QED 0.69
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)C(C)(C)C3)cc2[nH]1
InChIKey: FREVTQCDQDOYGR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.02, ALogP 4.39, HBA 5, HBD 2, PSA 55.39, QED 0.66
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3C[C@@H]4C[C@H]3CN4CCO)cc2[nH]1
InChIKey: INBDCFQVZRNXGZ-STQMWFEESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.97, ALogP 3.75, HBA 5, HBD 2, PSA 55.39, QED 0.7
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: KBCTVCBAMNNBNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.58, ALogP 3.33, HBA 4, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RXQPXVCPHDSLAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.56, ALogP 3.33, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: ARWQQHFFCBOLCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 471.55, ALogP 3.59, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: AKVGJPMPJJAWLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.57, ALogP 2.58, HBA 6, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CC1(C)COC(c2cccc(Cc3c[nH]cn3)c2)=N1
InChIKey: ZNVMEAWYMJXRHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.32, ALogP 2.56, HBA 3, HBD 1, PSA 50.27, QED 0.92
Compound (SMILES): c1ccc(-c2cccc(Cc3c[nH]cn3)c2)cc1
InChIKey: GSLLVEOVBVOMBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 234.3, ALogP 3.67, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): c1ccc(-c2cccc(Cc3c[nH]cn3)c2)nc1
InChIKey: KNNVBHWBIFXMDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 235.29, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): c1cc(Cc2c[nH]cn2)cc(-c2ccncc2)c1
InChIKey: IIPGNQAIZQFUPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 235.29, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC(C)(C)CC(=O)c1cccc(Cc2c[nH]cn2)c1
InChIKey: SHQNNJIERWMYHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 256.35, ALogP 3.62, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC(C)(C)C#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: KZWRVJZTROHTQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): C(#Cc1cccc(Cc2c[nH]cn2)c1)c1ccccc1
InChIKey: VIPAIZRIFZFESY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 258.32, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)ccc1C(O)CO
InChIKey: HXBDGFIEYVMMIQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.8, ALogP 3.11, HBA 4, HBD 4, PSA 94.58, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(O)CO)c(-c2ccccc2)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JAIQNBRFWWXINK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.87, ALogP 4.77, HBA 3, HBD 4, PSA 85.35, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(O)CO)c(C(F)(F)F)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YWSABJGARDVRIO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.77, ALogP 4.12, HBA 3, HBD 4, PSA 85.35, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(O)CO)c(F)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JBLWWYXYMRWWFZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.76, ALogP 3.24, HBA 3, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(O)CO)c([N+](=O)[O-])c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PRPDPRXAMCJSBR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.77, ALogP 3.01, HBA 5, HBD 4, PSA 128.49, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCO3)cc1
InChIKey: HITGUJDZSMUCGR-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.4, ALogP 0.4, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCCO3)cc1
InChIKey: QLHFEEXZYDBHBZ-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.43, ALogP 0.79, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2
InChIKey: PEWQDXCIGJCUHE-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.35, ALogP -0.3, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCO2
InChIKey: BMWSCLBVMGXTRY-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.37, ALogP 0.09, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCCO2
InChIKey: BBFVUFQMJUEVEV-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.4, ALogP 0.48, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): Cn1c(-c2cccc(O)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PIMSKOVVWSNBGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ORACBUKRQCFDKX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JGPTYPUUBLBVQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2cccc(OC(F)(F)F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HZCDXSQWAXTCAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PWFIVVWXVGTAHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: YUQAJROLQKJTSN-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 0.79, HBA 7, HBD 2, PSA 111.59, QED 0.57
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: DQQGWNHGAPIOQI-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.47, ALogP 1.63, HBA 7, HBD 1, PSA 92.29, QED 0.86
Compound (SMILES): Cn1nnc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIKey: NVBYFROLDYVANG-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.52, ALogP 1, HBA 10, HBD 1, PSA 112.1, QED 0.63
Compound (SMILES): Cc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIKey: JKOKWNBLJPOKNE-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.52, ALogP 2.17, HBA 9, HBD 1, PSA 107.42, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: OEBZYYGQPIDGKZ-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.49, ALogP 4.08, HBA 6, HBD 2, PSA 90.25, QED 0.36
Compound (SMILES): NCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: NKSITFUAIXVDAQ-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.51, ALogP 4.04, HBA 6, HBD 2, PSA 96.04, QED 0.37
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: DOYPVXXUUVHXLK-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.57, ALogP 5.04, HBA 7, HBD 1, PSA 96.32, QED 0.22