lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal 6xHis-tagged CDK2 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: LKQAEEFKVPULTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 19411.76 nM (pChEMBL 4.710000038146973)
Descriptors: MW 394.55, ALogP 3.79, HBA 7, HBD 1, PSA 71.17, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: IOCHHPRTMWARFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.59, ALogP 4.17, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): c1ncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: WVXYZXRHQOUJJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.52, ALogP 3.6, HBA 7, HBD 0, PSA 58.04, QED 0.69
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal 6xHis-tagged CDK2 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: QINCTGKEJQBZLN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 9607.84 nM (pChEMBL 5.019999980926514)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by fluorometry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): C=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
InChIKey: SSHKNPUBWWFZGC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK9112 from human recombinant adrenergic alpha2A receptor expressed in insect Sf9 cells after 60 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.5, ALogP 2.3, HBA 6, HBD 1, PSA 67.39, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of adrenergic beta-1 receptor
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 32.74 nM (pChEMBL 7.489999771118164)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): CCSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: XPELZXVJOSLJRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.37, ALogP 3, HBA 5, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): C=Cn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KXCITGYLZAKTNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 416.4, ALogP 3.49, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: DLVDVUCRGYJHFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZIPKODOOTJSIEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.47, ALogP 4.04, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JKQXAKZVTHNFEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.47, ALogP 4.12, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PGPVKUCEAXXSDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 505.58, ALogP 5.55, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: CAEIDEVSQAUGPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPJOIESQTFYCRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 477.53, ALogP 4.91, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AZLDXOUTWIDEOW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JCHVSBJSIWAJIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSHVIZOMKDIGSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FPXXLJCAHCXGGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGWTYDHLECVCQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.58, ALogP 5.63, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: LWYRFEDQIGXNNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 539.6, ALogP 5.75, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PNOQQVSGIKLEDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SDSLILQCWQPTPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 477.53, ALogP 4.99, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CGEFGGKNDMRHFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: LRHLBUAJTSIOMS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRFQRPBTRKJNBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFIOINHSYJAPDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.5, ALogP 4.6, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HYCRJTFZZLBVSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 403.4, ALogP 2.46, HBA 9, HBD 1, PSA 112.37, QED 0.48
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: KLGDQUYPDOFJCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: URTMGLWEEROVNL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SIKRTOIHCJZUGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZGRPHXBYYFJHFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.56, ALogP 5.38, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Sacchrosomes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12
InChIKey: OLRNTGNFKYRPHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.27, ALogP 3.93, HBA 5, HBD 0, PSA 61.81, QED 0.53
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)ccc2occc12
InChIKey: UGTDFAIKXQRVER-ZROIWOOFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.32, ALogP 3.95, HBA 6, HBD 1, PSA 78.13, QED 0.44
Compound (SMILES): CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
InChIKey: LBFJKAVSXZGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
InChIKey: AVVKIKWNABJSCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
InChIKey: CXBVXOMVANONBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.36, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Cl)c1
InChIKey: XYVXWJDWSLYIMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.82, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccncc2)cc1
InChIKey: DWBDLRRSMVHYTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 319.39, ALogP 0.63, HBA 4, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): [3H]c1ccc([C@H](C)N/C(=N/C#N)Nc2cccc3ncccc23)cc1
InChIKey: PQYCRDPLPKGSME-MEVLSXKGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7R expressed in human 1321N1 cell membrane incubated for 1 hrs by radioligand binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: PQGMZYDYQJPUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.35, ALogP 0.37, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
InChIKey: KVGHLXAKCYPEFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 375.27, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2)cc1
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.4, ALogP 1.24, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(F)c1
InChIKey: NPXJDOTWYYSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Cl)c1
InChIKey: PCTUCNXXOLZRTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay in presence of SKF-38393
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay in presence of SKF-38393
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.35, ALogP 3.43, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: BXTWOLBSTCDPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.18
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AELXUYMSGIUIDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.93, ALogP 4.45, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: SSKMNRNNTQWAQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(Cc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VLHYTYIUFKCLLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.55, ALogP 5.59, HBA 9, HBD 2, PSA 124.4, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NFPYWBMZBCSKTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 513.95, ALogP 4.65, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GFLQNZHMVJDODR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 463.5, ALogP 4.52, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: VQTCVICDZZKIIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YXNHZEGLDMXIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: VLWKGKLLSDSKFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GIZJFZFSTGLKAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.38, ALogP 2.29, HBA 9, HBD 1, PSA 112.37, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VFQCDIMXSQNEPN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.51, ALogP 3.97, HBA 9, HBD 1, PSA 112.37, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: COTKHURBAYVFIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.55, ALogP 4.56, HBA 9, HBD 1, PSA 112.37, QED 0.31
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: RNDOSOMHDANIOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZLVKAFAJRCAQAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.48, ALogP 4.98, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MFEDLIMXIUUSEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 391.37, ALogP 2.59, HBA 8, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: TWQZDHMGTHQJOG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.52, ALogP 4.69, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: DQISRGLAFBOHSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 553.63, ALogP 6.14, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: MNELWFLAKYOMKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: JEQYPTSYIYWQSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: BUPUMUMUABAVNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.37, ALogP 5.27, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WHPZFJZIANMYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 441.37, ALogP 3.47, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AFUJBRCTPIZSNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGMFJNIWCNZAIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWVWAUCUOBLJRU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: AFSNHUCXKASIMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.27, ALogP 3.76, HBA 8, HBD 1, PSA 103.14, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LTBIZNONWUAKEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.82, ALogP 2.94, HBA 9, HBD 1, PSA 112.37, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: GJKDVRRUKCQKHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.97, ALogP 5.04, HBA 9, HBD 1, PSA 112.37, QED 0.28
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KASKCLZTEOJTOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SZEMNKQDKREGQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.42, ALogP 5.85, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FPCTUKFYWXDOAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 553.63, ALogP 6.22, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: CLBNKLILBCVMBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NTKJQGBWJRLWPG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: IAGOXDYBSMBVIL-UZUOBHKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.66, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: HEQXWHBUIGRMGN-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.62, ALogP 3.6, HBA 5, HBD 5, PSA 76.55, QED 0.34