lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OAXDFZDZMBSVTG-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 cell membrane
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1cc2c(nc(N3CCOCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SQYPGOJZSPMZTP-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 cell membrane
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CC(O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UNGUJUIOUVNWBB-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 cell membrane
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.32, ALogP 1.06, HBA 9, HBD 2, PSA 106.3, QED 0.58
Compound (SMILES): CCC(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FFRSWFJBGXXDHU-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 cell membrane
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.35, ALogP 1.45, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(CO)CO)n3nc(-c4ccco4)nc23)n1
InChIKey: OALFBQHHIKAYEV-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 cell membrane
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.32, ALogP 0.04, HBA 10, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRMFJBXAOFMDMO-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 cell membrane
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.35, ALogP 1.46, HBA 9, HBD 2, PSA 106.3, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: FVPYUNFMVTYLDX-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 cell membrane
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.38, ALogP 1.85, HBA 9, HBD 2, PSA 106.3, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ALQICOJQDRHPNA-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 cell membrane
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.4, ALogP 2.24, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CONc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: CQWRQINOVNKCQT-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 cell membrane
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 285.27, ALogP 1.24, HBA 9, HBD 1, PSA 95.3, QED 0.57
Compound (SMILES): COCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: TVZYBCDIIKGBLI-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 cell membrane
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.32, ALogP 1.33, HBA 9, HBD 1, PSA 95.3, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCOc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WXPASSFLHJVUDM-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 cell membrane
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.39, ALogP 2.76, HBA 9, HBD 1, PSA 95.3, QED 0.46
Compound (SMILES): CN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BPVBTVZJKPLWTG-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 cell membrane
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 283.3, ALogP 1.34, HBA 8, HBD 0, PSA 77.28, QED 0.55
Compound (SMILES): CCCCN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AXCOIUNNTSIFCI-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 cell membrane
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.38, ALogP 2.51, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CCN(CC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UUWALMKJHYTCTG-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 cell membrane
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 311.35, ALogP 2.12, HBA 8, HBD 0, PSA 77.28, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KULSLKRKVJIVSJ-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 cell membrane
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.51, ALogP 4.46, HBA 8, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CN(c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C1CCCCC1
InChIKey: FAFPLOBEBFMXSG-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 cell membrane
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 351.41, ALogP 3.04, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: QNYQLGNNYUTDRZ-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 cell membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.39, ALogP 2.91, HBA 8, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): Cn1cc2c(nc(N(Cc3ccccc3)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFCOJDOZDJSKRE-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 cell membrane
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.49, ALogP 4.48, HBA 8, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZEBYAUVRHKMQPR-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 cell membrane
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.35, ALogP 1.09, HBA 9, HBD 1, PSA 97.51, QED 0.59
Compound (SMILES): Cn1cc2c(nc(N3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWXMPQITWQKZFD-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 cell membrane
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 309.33, ALogP 1.87, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n3nc(-c4ccco4)nc23)n1
InChIKey: YXQCCLBYMCTKHR-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 cell membrane
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.46, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC3C4CC5CC(C4)CC3C5)n3nc(-c4ccco4)nc23)n1
InChIKey: YIRYRKPJVKXGQW-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 cell membrane
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 389.46, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MMLCOPCVUQJKKW-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 cell membrane
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.37, ALogP 2.88, HBA 8, HBD 1, PSA 86.07, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FPMBUTWGTHHSLU-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 cell membrane
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 359.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: MHQQFDVNGWLYMF-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 cell membrane
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.39, ALogP 2.89, HBA 9, HBD 1, PSA 95.3, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSFFINUACIWIKO-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 cell membrane
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.81, ALogP 3.54, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: COEIQPILCBFUEW-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 cell membrane
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 363.36, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FSPHFYJVKIBWCA-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 cell membrane
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 413.36, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWVVPKMOFGWWBE-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 cell membrane
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.42, ALogP 2.9, HBA 10, HBD 1, PSA 104.53, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NTSZYLQRYJXMAS-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 cell membrane
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 421.46, ALogP 4.55, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NCCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DOQMMBVTJMYBSJ-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 cell membrane
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.39, ALogP 2.93, HBA 8, HBD 1, PSA 86.07, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A2 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): O=C(NO)C(Cc1ccc(F)cc1)C(=O)NCc1ccccc1
InChIKey: UBULRDFJXZRBJH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: JUAAGLFBLRABBL-BDHWBISBSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1010.22
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BYPTUSJUZLWKPS-NVUXHHRNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1024.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: RMYLRTHTIYLUCB-NLPVQCNXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 707.87, ALogP 1.75, HBA 8, HBD 4, PSA 174.45, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
InChIKey: BAGQHZIZGKYGNB-HSDQXRKWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 836, ALogP 0.5, HBA 10, HBD 6, PSA 246.64, QED 0.09
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: MKMWZJMYZYDWCM-CLFZCTPNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 610.75, ALogP 1.76, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-HVGQEOIXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-FXTBQCRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-WNKJXKKFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VZRWUYQWJBSEAG-YGPBSGGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 868.04, ALogP 0.27, HBA 10, HBD 8, PSA 277.87, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: GJTOCPGDDLTBBD-LHRJYYJOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 957.18, ALogP 1.5, HBA 10, HBD 8, PSA 269.67, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC(C)C
InChIKey: UXROPHBUPUPWOI-BQZHBXIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 909.14, ALogP 0.71, HBA 10, HBD 8, PSA 269.67, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: VOLBHADFPHYYLF-NZOZXCOESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 965.16, ALogP 0.01, HBA 12, HBD 8, PSA 295.97, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NXDIWJUYMKBICN-QDBLDGTHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 0.0783 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1041.26
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C
InChIKey: KQBGZTOQVQFMJZ-JTIJPRSZSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 907.12, ALogP 0.81, HBA 11, HBD 6, PSA 263.87, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: OCAGLXMEXWSQMK-BDSVAIAXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 1007.24
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)ccc1/C=C/c1ccc(O)cc1
InChIKey: FGYNZFHVGOFCMD-KHVHPYDTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown origin) after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.41, ALogP 5.45, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIKey: WBQXXEXQCBWJEJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.57, ALogP 4.14, HBA 8, HBD 1, PSA 85.81, QED 0.55
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1
InChIKey: COJQUQBFOGVUBH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.59, ALogP 4.96, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC1
InChIKey: YXYRNIOFBYFCTC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.59, ALogP 4.2, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: LVRXBZNKAGNVHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.44, ALogP 4.07, HBA 6, HBD 2, PSA 82.29, QED 0.46
Compound (SMILES): CCN(CC)CCC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: ADOICFZLVOHSAF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.63, ALogP 5.16, HBA 7, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KYEFPHMQFQFRLZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 1-hydroxymidazolam from midazolam substrate after 5 mins by LC-MS/MS
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1
InChIKey: QPIYEMDFUZGJBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.43, ALogP 1.6, HBA 6, HBD 1, PSA 112.86, QED 0.61
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: UFIZYOAAOVQQBA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 59508.1 nM (pChEMBL 4.21999979019165)
Descriptors: MW 375.43, ALogP 1.83, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: PAPJOSZEXJYPBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 94314 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2N1
InChIKey: SFQXNMTVWHBXHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 236906.1 nM (pChEMBL 3.619999885559082)
Descriptors: MW 436.33, ALogP 2.45, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1
InChIKey: HVQJGSYCTPJCRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 236906.1 nM (pChEMBL 3.619999885559082)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: BVJMWXIGDMKQEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SSVMEIZADFTJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.45, ALogP 1.5, HBA 5, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: DIVPIENZXFZJHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 415.47, ALogP 1.48, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)O)cc4)CC3)ccc2N1
InChIKey: NRZVUWFRIGMPJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.44, ALogP 1.39, HBA 5, HBD 2, PSA 107.02, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(CO)cc4)CC3)ccc2N1
InChIKey: XHLPQABRSQUNNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.46, ALogP 1.18, HBA 5, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CO[C@@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
InChIKey: ZQVMWEUYRSPUDJ-WAPGDEMLSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 875.03, ALogP 4.93, HBA 14, HBD 4, PSA 218.19, QED 0.12
Compound (SMILES): O=Cc1ccc(N2CCOCC2)cc1O
InChIKey: QOZQSTNLPIFIAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 207.23, ALogP 1.04, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cc1ccc2c(sc3ccccc32)c1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QTHMDWMLGQUUJO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.53, ALogP 5.97, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1ccc(CCNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DXMBXEZNSPKQQU-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 cell membrane
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.45, ALogP 2.94, HBA 10, HBD 1, PSA 104.53, QED 0.43
Compound (SMILES): CC(CCc1ccccc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: VAHWESGSDSLQQO-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 cell membrane
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.45, ALogP 3.7, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: QCJSUMWNJLEJCF-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 cell membrane
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.43, ALogP 3.41, HBA 8, HBD 2, PSA 101.86, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: BIZYDEANTSBRQY-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 cell membrane
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.29, ALogP 0.68, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: AZOBAHXRRSFLLZ-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 cell membrane
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.32, ALogP 1.07, HBA 9, HBD 2, PSA 106.3, QED 0.53
Compound (SMILES): Cn1cc2c(nc(Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: CJWRBDJNYXSMRT-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 cell membrane
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 274.67, ALogP 1.92, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: WUFBPJGJFPUPGG-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 cell membrane
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.25, ALogP 1.28, HBA 8, HBD 0, PSA 83.27, QED 0.55
Compound (SMILES): CCOc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OZYJGRKIQWQAKJ-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 cell membrane
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 284.28, ALogP 1.67, HBA 8, HBD 0, PSA 83.27, QED 0.57
Compound (SMILES): CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FTYHEDOZRJKKOK-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 cell membrane
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 269.27, ALogP 1.31, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): CCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NXZGHFILRFRPJK-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 cell membrane
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 283.3, ALogP 1.7, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWBHNABMSXRTSU-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 cell membrane
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.32, ALogP 2.09, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-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 cell membrane
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-VIFPVBQESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-SECBINFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCCCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KXPAURVKWYPIKG-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 cell membrane
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 325.38, ALogP 2.87, HBA 8, HBD 1, PSA 86.07, QED 0.55
Compound (SMILES): CCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWPZJIRZKHAKDC-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 cell membrane
Measurement: Ki = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 353.43, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): CCCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GABASWHARKDMCS-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 cell membrane
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.46, ALogP 4.04, HBA 8, HBD 1, PSA 86.07, QED 0.47
Compound (SMILES): CCCCC(CC)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BJSSATMJOLCJJW-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 cell membrane
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 367.46, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: WPTOKWQRFFQUMX-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 cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.43, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC3CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: IJJOWBKNALLTCF-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 cell membrane
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.31, ALogP 1.85, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OTZPDZBHTVRFPM-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 cell membrane
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 309.33, ALogP 2.24, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQQIISWJBGUJTR-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 cell membrane
Measurement: Ki = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.36, ALogP 2.63, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCCALFXKADAFFG-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 cell membrane
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: NNXMGTRINHPQFM-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 cell membrane
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 351.41, ALogP 3.41, HBA 8, HBD 1, PSA 86.07, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: HRFCOULEPPNWST-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 cell membrane
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 365.44, ALogP 3.8, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NCC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLXVXYVNPATIDD-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 cell membrane
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.41, ALogP 3.26, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(n1)[nH]c(=O)n1nc(-c3ccco3)nc21
InChIKey: PELKGAZYVDXWAR-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 cell membrane
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.23, ALogP 0.56, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to human 5HT1E by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3cnccc23)CC1
InChIKey: KFMOMAKLQSWJAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3cc(F)ccc3c3ccccc23)CC1
InChIKey: DBUWXKOGBDPUGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: YTQSVRSKOFHGKH-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.78, ALogP 0.93, HBA 7, HBD 7, PSA 222.97, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: ULEAONYLHPWGFF-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 652.8, ALogP -0.14, HBA 8, HBD 8, PSA 248.99, QED 0.11
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: ZGMMELMXTXTHBD-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 636.8, ALogP 0.74, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: RGAXFJCJARXKLB-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 651.81, ALogP -0.32, HBA 8, HBD 9, PSA 255.77, QED 0.07
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BMDMUFZZAIYXAL-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 639.8, ALogP 1.04, HBA 7, HBD 7, PSA 222.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: BSLACUCHGUNMHO-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 654.81, ALogP -0.02, HBA 8, HBD 8, PSA 248.99, QED 0.1
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IEAIMVXZKTUXNA-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 638.81, ALogP 0.86, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: HNWCOJUBQHCOIS-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 653.83, ALogP -0.2, HBA 8, HBD 9, PSA 255.77, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: LFUXXORPCPSVPB-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 625.77, ALogP 0.7, HBA 7, HBD 8, PSA 231.76, QED 0.11