lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1
InChIKey: NXVPISHGIGILFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 3.76, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1csc(CN(C)C(C)=O)c1
InChIKey: CNKVSIPOWPSTMU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.68, ALogP 4.87, HBA 7, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1
InChIKey: AGGOHASDENHVKD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.43, ALogP 3.24, HBA 6, HBD 1, PSA 105.12, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1
InChIKey: JFRGBKICOCYMMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: OCUOPGYEWAAIOL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 3.39, HBA 8, HBD 1, PSA 92.62, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1
InChIKey: JRUNVBZPLBQEBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase (MDH)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein by Hoechst assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: WKEBQZAUNGERGA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 595.7, ALogP 5.83, HBA 7, HBD 2, PSA 98.36, QED 0.23
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1NC(=O)c1cnc2ccccc2c1
InChIKey: ZITINVMPJYNKEP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 541.66, ALogP 6.73, HBA 4, HBD 3, PSA 86.36, QED 0.21
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIKey: QMIKWBVYFVNXEF-SXBVYWORSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 686.83, ALogP 4.37, HBA 8, HBD 2, PSA 144, QED 0.35
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1
InChIKey: HZNJRLWMTDJHQX-XWPDGZPZSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 557.64, ALogP 3.65, HBA 9, HBD 6, PSA 165.78, QED 0.09
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)C(C)O)cc1
InChIKey: FVGZSRRIKXOWRJ-UFGNPURYSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 658.75, ALogP 2.51, HBA 11, HBD 8, PSA 215.11, QED 0.06
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CC(=O)O)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1
InChIKey: PDDRNRSSPNPQMV-GILZUSNRSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 672.73, ALogP 2.61, HBA 11, HBD 8, PSA 232.18, QED 0.05
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1
InChIKey: UKYBPVJYNAVBKD-YDXXYXLXSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 671.79, ALogP 2.87, HBA 11, HBD 8, PSA 220.9, QED 0.05
Compound (SMILES): CCCn1cnc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: NPTQSYGGTNAYGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2CCN2CCOCC2)c2nc(-c3ccco3)nn12
InChIKey: IUKNUYWUAJOQQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 354.37, ALogP 0.65, HBA 10, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): Nc1nc2c(ncn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: RHBOBDSHEUCLNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3ccccc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: QHNCBTPYZDQNIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.49, ALogP 2.14, HBA 10, HBD 1, PSA 106.54, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2Cc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: IRUAHNMKFLMQBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 331.34, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2Cc2ccccc2Br)c2nc(-c3ccco3)nn12
InChIKey: VHGZEDINSGODRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.24, ALogP 3.13, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): Nc1nc2c(ncn2Cc2ccccc2Cl)c2nc(-c3ccco3)nn12
InChIKey: HZVIDEOYIWWZEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 365.78, ALogP 3.02, HBA 8, HBD 1, PSA 100.06, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2Cc2ccccc2C(F)(F)F)c2nc(-c3ccco3)nn12
InChIKey: KCXCGYNVNMJBKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 399.34, ALogP 3.38, HBA 8, HBD 1, PSA 100.06, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: NDAJDUOUMGSWSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 459.51, ALogP 2.15, HBA 11, HBD 1, PSA 115.77, QED 0.41
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: XKKWPFKDCSUYBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIKey: BLXXHMCVQQAEGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.56, ALogP 2.3, HBA 12, HBD 1, PSA 125, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(C(F)(F)F)c1
InChIKey: CEVZLVZUVYOURC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 571.56, ALogP 3.18, HBA 12, HBD 1, PSA 125, QED 0.26
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: MQXFTELFQRLRDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.47, ALogP 2.42, HBA 10, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): COCCOc1ccc(C2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: HYPCCOLGSMPPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 502.58, ALogP 3.22, HBA 11, HBD 1, PSA 121.76, QED 0.3
Compound (SMILES): Nc1nc2c(ncn2CCN2CCC(c3ccc(F)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: ZBTZVICVXHBEBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 446.49, ALogP 3.33, HBA 9, HBD 1, PSA 103.3, QED 0.44
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3ccc(Cl)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIKey: QMYWODARURPRIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.92, ALogP 2.93, HBA 10, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3cccc(Cl)c3)CC2)c2nc(-c3ccco3)nn12
InChIKey: QNUWHFYXSBOSBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.93, ALogP 2.79, HBA 10, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3ncc(F)cn3)CC2)c2nc(-c3ccco3)nn12
InChIKey: PVKNTWSESSTNDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.45, ALogP 1.07, HBA 12, HBD 1, PSA 132.32, QED 0.42
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3nccs3)CC2)c2nc(-c3ccco3)nn12
InChIKey: HMJRGPIJKOXUBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.51, ALogP 1.59, HBA 12, HBD 1, PSA 119.43, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIKey: NLXPCWCXVPCKFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.5, ALogP 1.84, HBA 11, HBD 1, PSA 119.43, QED 0.43
Compound (SMILES): Nc1nc2c(ncn2CCN2CCN(c3ccc(Cl)cn3)CC2)c2nc(-c3ccco3)nn12
InChIKey: AJXQVNAXZUVYGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.92, ALogP 2.19, HBA 11, HBD 1, PSA 119.43, QED 0.42
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5)nc43)CC2)cc1
InChIKey: UMITUBMNAWNEIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 513.61, ALogP 2.57, HBA 11, HBD 1, PSA 111.86, QED 0.3
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5cccc(F)c5)nc43)CC2)cc1
InChIKey: QYRBEBQGYZLZSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.6, ALogP 2.71, HBA 11, HBD 1, PSA 111.86, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5F)nc43)CC2)cc1
InChIKey: WIRAZXXWUFPWFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 531.6, ALogP 2.71, HBA 11, HBD 1, PSA 111.86, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5C(F)(F)F)nc43)CC2)cc1
InChIKey: KHLKCNXWKPQJLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 581.6, ALogP 3.59, HBA 11, HBD 1, PSA 111.86, QED 0.26
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5C)nc43)CC2)cc1
InChIKey: BQHPBUSZQSIUPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 527.63, ALogP 2.88, HBA 11, HBD 1, PSA 111.86, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIKey: QWAQFKPHWVBFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.59, ALogP 1.97, HBA 12, HBD 1, PSA 124.75, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5cccc[n+]5[O-])nc43)CC2)cc1
InChIKey: SOIBSPQXUKWZQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.59, ALogP 1.2, HBA 12, HBD 1, PSA 138.8, QED 0.17
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)NS1(=O)=O
InChIKey: FBFPKPPWVZPZDO-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: CQVSNNWJZWEETM-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 503.61, ALogP 4.46, HBA 7, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): O=C1C[C@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: CQVSNNWJZWEETM-RBBKRZOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 4.46, HBA 7, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: CQVSNNWJZWEETM-UNMCSNQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.61, ALogP 4.46, HBA 7, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(C(F)(F)F)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: ADURNIFDFSICLO-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 571.61, ALogP 5.48, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4cc(C(F)(F)F)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: IWFKKRTWIHPEOP-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 571.61, ALogP 5.48, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4c(C(F)(F)F)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: FJYBXGOSBILOMX-ZQRQZVKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 571.61, ALogP 5.48, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(F)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: YXMKDYBKIKKMKC-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4cc(F)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: RXIGWQFBIHOUIE-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4c(F)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: YVHGLSYFEGTDEN-ZQRQZVKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(Cl)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: CXAHPKZMCKBDTC-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 538.05, ALogP 5.11, HBA 7, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4cc(Cl)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: VZQJVBJXVZHFSN-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 538.05, ALogP 5.11, HBA 7, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4c(Cl)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: UWXIYEOPGRSASP-ZQRQZVKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.05, ALogP 5.11, HBA 7, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): COc1ccc2nc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1
InChIKey: AGLPLQLLRCCZOB-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 533.64, ALogP 4.47, HBA 8, HBD 3, PSA 126.07, QED 0.28
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Deoxyhypusine hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BU89
Assay: Inhibition of DOHH (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): COc1cccc2sc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc12
InChIKey: YXMIQQYKUVRJOM-YDNXMHBPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.64, ALogP 4.47, HBA 8, HBD 3, PSA 126.07, QED 0.28
Compound (SMILES): N#Cc1ccc2nc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1
InChIKey: MIBJOQNZLGSJQS-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.62, ALogP 4.33, HBA 8, HBD 3, PSA 140.63, QED 0.3
Compound (SMILES): N#Cc1ccc2sc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc2c1
InChIKey: DQUJQIXZKWDPRR-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.62, ALogP 4.33, HBA 8, HBD 3, PSA 140.63, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(Br)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: VBHAFECWGPNXGH-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.51, ALogP 5.22, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: GDVCJUYCAGOQOZ-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 582.51, ALogP 5.22, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4c(Br)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: HJMJVDVHUUBDST-ZQRQZVKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 582.51, ALogP 5.22, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: FHGPNSZZDVEKMB-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.61, ALogP 5.48, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4cc(Cl)ccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: YAYDJMKEWVNQFY-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.05, ALogP 5.11, HBA 7, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): N#Cc1ccc2[nH]c([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)Nc3nc4ccccc4s3)nc2c1
InChIKey: KURDXZVTVJKSSE-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.62, ALogP 4.33, HBA 8, HBD 3, PSA 140.63, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
InChIKey: WPUFGGKRENZYJA-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)N1
InChIKey: RIJYEHWCOFFSIP-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.05, ALogP 5.11, HBA 7, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)N1
InChIKey: IEBOBFUZCGSSHJ-AIBWNMTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 582.51, ALogP 5.22, HBA 7, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): N#Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: ACQAZSOWCXPIAZ-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.62, ALogP 4.33, HBA 8, HBD 3, PSA 140.63, QED 0.3
Compound (SMILES): Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: LJCMOUXWPZKLJE-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 517.64, ALogP 4.77, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)n3nc(-c4ccco4)nc13)CC2
InChIKey: HXHKXXRIQOWOHI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.45, ALogP 2.54, HBA 9, HBD 1, PSA 103.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccco4)cc13)CC2
InChIKey: JXCCNCOVOMQXNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 419.48, ALogP 5.28, HBA 6, HBD 0, PSA 57.21, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccn4)cc13)CC2
InChIKey: VLMCHIMKCURVRR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.5, ALogP 5.08, HBA 6, HBD 0, PSA 56.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4)cc13)CC2
InChIKey: LNYCQEZPPFYNOL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 0, PSA 44.07, QED 0.39
Compound (SMILES): COc1cccc(-c2cc3c(CN4CCc5cc(OC)c(OC)cc5C4)ccc(OC)c3o2)c1
InChIKey: HIASAPHKGILEIV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.54, ALogP 5.69, HBA 6, HBD 0, PSA 53.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4F)cc13)CC2
InChIKey: NTHIAFXFYRUEJP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.51, ALogP 5.82, HBA 5, HBD 0, PSA 44.07, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4C(F)(F)F)cc13)CC2
InChIKey: RDAVKEYAUFGPDX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.51, ALogP 6.7, HBA 5, HBD 0, PSA 44.07, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(C(=O)NCCN(C)C)c4)cc13)CC2
InChIKey: MGJOAQODMQCCGV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 543.66, ALogP 4.98, HBA 7, HBD 1, PSA 76.41, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCCN(C)C)cc13)CC2
InChIKey: IWHCCXKZMXALTR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.57, ALogP 3.31, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCC(C)(C)N)cc13)CC2
InChIKey: JYEPTVGXWUQMKF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.57, ALogP 3.48, HBA 7, HBD 2, PSA 99.19, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NC4CN5CCC4CC5)cc13)CC2
InChIKey: RKQFKAILJGXGRP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 505.62, ALogP 3.84, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)N4CCC(N5CCCC5)CC4)cc13)CC2
InChIKey: IVEMQVDPOPYVKY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 533.67, ALogP 4.72, HBA 7, HBD 0, PSA 67.62, QED 0.44
Compound (SMILES): OC1(c2ccccc2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UOVZXNPDZHFAHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIKey: GIHNTRQPEMKFKO-SKTNYSRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 218.34, ALogP 4.21, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): OC1(c2cccc(Cl)c2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ASKCQUQTSBOXCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KGPBZECHWRAGLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YZIXUQBOLGXTJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: NXIZGEWMXVGBLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.41, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: QCXHSUNSZGYUFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 324.4, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: RLEVEXRYULMVDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 322.41, ALogP 3.36, HBA 3, HBD 3, PSA 59.49, QED 0.69
Compound (SMILES): COc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MONYXZRGXBZUEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): CCCCCCOc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FISUUARMPJZKMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.57, ALogP 5.61, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEAJISWSTUQSFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.51, ALogP 5.32, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UAWALOZYZRTVNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.88, ALogP 4.7, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(Cc2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: SJDLUAQSQRBWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.88, ALogP 4.39, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: UJDUEYVURZHWBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ORIBLMYUFXRADV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 5.38, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UHMCLVHQIYTYOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 339.87, ALogP 4.27, HBA 2, HBD 2, PSA 45.05, QED 0.75
Compound (SMILES): CC(=O)NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IPQCNTXEUDGNJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.91, ALogP 4.45, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): FC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: HIFGIGWFWSVOEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.85, ALogP 5.28, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XWQQVXPJZWZEFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.87, ALogP 4.88, HBA 2, HBD 1, PSA 42.82, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: VEEYYIQQKILMMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.89, ALogP 4.53, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: AZDUCQAJTYHBKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.92, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.62
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMPZUZYWPNRLHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.9, ALogP 4.31, HBA 2, HBD 2, PSA 45.05, QED 0.73
Compound (SMILES): CC(=O)NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: CMFMZBLAQQULNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.93, ALogP 4.49, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): OCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: JZSMSBPFOFGZLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.88, ALogP 4.35, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEFPLNQTZDBPPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.88, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): C=CCOC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KOGYKWMOOUGINB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.92, ALogP 5.52, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: CMIREZHKYCLJMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 354.88, ALogP 4.61, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: XGVOVCYYDQWLJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 376.29, ALogP 4.35, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: QUVIJOPWQUCXGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.84, ALogP 3.7, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2coc3ccccc23)CC1
InChIKey: WBZXILODXAKGQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.28, ALogP 5.22, HBA 3, HBD 1, PSA 36.61, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: DECRCHYWYMULIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.84, ALogP 4.57, HBA 3, HBD 1, PSA 36.61, QED 0.76
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3coc4ccccc34)CC2)cc1
InChIKey: ONUMGROJBFLQKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.49, ALogP 4.64, HBA 4, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): Cn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: MKCVGRWVINXSAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 354.88, ALogP 4.32, HBA 3, HBD 1, PSA 28.4, QED 0.76
Compound (SMILES): CCCCCCn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KHNRAYBLMYKIRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.02, ALogP 6.36, HBA 3, HBD 1, PSA 28.4, QED 0.43
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: DUMMVZVWGFDXEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLCJDDIDLGWZFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.5, ALogP 4.37, HBA 3, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(SC)cc4)CC3)c2c1
InChIKey: LIFHVPXIKLLTMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 382.53, ALogP 4.38, HBA 4, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): Oc1cc(O)cc(-c2ccc3cc(O)cc(O)c3c2)c1
InChIKey: VMEOGCASIHYHCW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 268.27, ALogP 3.33, HBA 4, HBD 4, PSA 80.92, QED 0.55
Compound (SMILES): Oc1ccc2cc(-c3cc(O)c(O)c(O)c3)ccc2c1
InChIKey: PBTSXIZGBMXUHW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.27, ALogP 3.33, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)c(O)c1
InChIKey: BXZJBSHLEZAMOP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.62