lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DIOWGKUHSWDAQR-CMOCDZPBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WKFXBFMYZUNDEO-FWEHEUNISA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 738.92, ALogP 0.58, HBA 9, HBD 11, PSA 285.95, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AGLYIVQPVAYVMN-MUGJNUQGSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 611.77, ALogP -1.28, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QCZLVVCFUACPGA-MUGJNUQGSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.74, ALogP -1.45, HBA 10, HBD 9, PSA 257.17, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UNOVDKDICJRWRT-LJWNLINESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 710.91, ALogP 1.45, HBA 9, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: GWIRLHLNQLEUAV-MLCQCVOFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 645.79, ALogP -1.09, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: ZRJSFZXXCBTZHR-MUGJNUQGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 638.8, ALogP -1.4, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DVZQOTUGXDAQNJ-VJANTYMQSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 639.78, ALogP -2.15, HBA 10, HBD 11, PSA 290.39, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)[C@@H](C)O
InChIKey: VFNBZASFQVJNJZ-GVVDHYSOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 625.8, ALogP -0.9, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PHPJWSFXNNRMES-QORCZRPOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 669.81, ALogP 0.31, HBA 9, HBD 9, PSA 244.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: CNVNITMLGKDQQY-CMOCDZPBSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UTSSYMGSFWYKAC-XSLAGTTESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA in human MDA-MB-231 cells assessed as inhibition of c-MET phosphorylation after 15 mins by immunoblotting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 571.73, ALogP -2.45, HBA 8, HBD 12, PSA 300.44, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UHTJZVKXCAEABY-QAETUUGQSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA in human MDA-MB-231 cells assessed as inhibition of c-MET phosphorylation after 15 mins by immunoblotting
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 543.67, ALogP -2.44, HBA 8, HBD 10, PSA 281.63, QED 0.04
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(c(NCCN5CCOCC5)n3)COCC4)cc2)CC1
InChIKey: FCACZYIINIKNLF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.58, ALogP 1.71, HBA 8, HBD 1, PSA 65.99, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(c(NCCN5CCOCC5)n3)CCCC4)cc2)CC1
InChIKey: YFUZUFZJPOKBMN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.6, ALogP 2.52, HBA 7, HBD 1, PSA 56.76, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3nccc(NCCN4CCOCC4)n3)cc2)CC1
InChIKey: GKBKIOZEUFVKMO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.51, ALogP 1.64, HBA 7, HBD 1, PSA 56.76, QED 0.82
Compound (SMILES): Cc1cnc(-c2ccc(N3CCN(C)CC3)cc2)nc1NCCN1CCOCC1
InChIKey: UKVHQHPJIFTAEW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.54, ALogP 1.95, HBA 7, HBD 1, PSA 56.76, QED 0.8
Compound (SMILES): Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc(NCCN2CCOCC2)c1C
InChIKey: HTUXTXSNZWZHAN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.57, ALogP 2.26, HBA 7, HBD 1, PSA 56.76, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCN1CCOCC1
InChIKey: UWHNAAGVKKICST-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.58, ALogP 1.9, HBA 7, HBD 0, PSA 47.97, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCOCC1
InChIKey: XBHZUFUHBXUHQT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.6, ALogP 2.29, HBA 7, HBD 0, PSA 47.97, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCN1CCCC1
InChIKey: JAYITPBBYSANJT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.58, ALogP 2.66, HBA 6, HBD 0, PSA 38.74, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCCC1
InChIKey: LRKXPYRKPKLGSS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 420.61, ALogP 3.05, HBA 6, HBD 0, PSA 38.74, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(-c3nc(Cl)c4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1
InChIKey: STJYNRMIXPPOHW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.02, ALogP 3.4, HBA 6, HBD 0, PSA 38.74, QED 0.64
Compound (SMILES): O=C(c1cnc2ccccc2c1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: USUJGIHUBPRKEZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.44, ALogP 5.08, HBA 2, HBD 0, PSA 33.2, QED 0.5
Compound (SMILES): O=C(c1ccc2ccccc2c1O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WNTYDEKGVIJHAE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.45, ALogP 5.39, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]c2ccccc2c1=O
InChIKey: UWRLVHYLRTYGOM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: RKRDLRLQTPLHLZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.34, ALogP 3.34, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): N#CCc1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: OMRVXEFUCYRWKX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 303.32, ALogP 2.85, HBA 3, HBD 2, PSA 85.75, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: MKFJVLOWTYFESB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.39, ALogP 3.91, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: OUQKMPZZIACMJN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.37, ALogP 3.9, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
InChIKey: VVAFRGHUXOWJDW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.34, ALogP 3.34, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
InChIKey: LMUSXECLHXJHAE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.37, ALogP 3.9, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1c[nH]c2ccccc2c1=O
InChIKey: DKWFMNQPVZHXNA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.34, ALogP 3.93, HBA 2, HBD 2, PSA 61.96, QED 0.59
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1c[nH]c2ccccc2c1=O
InChIKey: PIXCZJVPKHUCFR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.32, ALogP 3.26, HBA 2, HBD 3, PSA 77.75, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(c1)NCC2)c1c[nH]c2ccccc2c1=O
InChIKey: KVFDYIPHNQIYKT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.34, ALogP 2.75, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cn1ccc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc21
InChIKey: SFDPACPAIWSSGX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.35, ALogP 3.27, HBA 3, HBD 2, PSA 66.89, QED 0.6
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1c[nH]c2ccccc2c1=O
InChIKey: CMARHFYIVHRDDR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 304.31, ALogP 2.66, HBA 3, HBD 3, PSA 90.64, QED 0.53
Compound (SMILES): CCc1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
InChIKey: NWYOSVXSTCFCQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.38, ALogP 3.82, HBA 2, HBD 3, PSA 77.75, QED 0.53
Compound (SMILES): CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
InChIKey: WZDRQXORFYIGGS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.43, ALogP 4.56, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): OCC1CCN(c2nccnc2O[C@@H]2CCN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGAKMINSYVWRSM-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2O[C@H]2CCN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGAKMINSYVWRSM-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChIKey: XGFSWMYPPVFYKP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.53, ALogP 3.28, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OCC1CCN(c2cccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: WGNXRQXVNKMWRK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 3.11, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): OCC1CCN(c2cnccc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: GTDZZKHHEBNCLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.49, ALogP 3.11, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGQUPXYJXOSCNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.54, ALogP 3.65, HBA 7, HBD 1, PSA 74.61, QED 0.51
Compound (SMILES): OCCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: XUVCZLMHKUZASK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 405.5, ALogP 2.89, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VLSWVWPJONPXEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 377.45, ALogP 2.25, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): OC1CN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: DFBWPIINFRZPSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.39, ALogP 1.47, HBA 7, HBD 1, PSA 74.61, QED 0.76
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1
InChIKey: MQVYXVOQZCEQOK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 377.45, ALogP 2.11, HBA 7, HBD 1, PSA 74.61, QED 0.73
Compound (SMILES): COCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: XXULVXRUHIQODD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 405.5, ALogP 3.16, HBA 7, HBD 0, PSA 63.61, QED 0.62
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCCCC4)C3)ccc2c1
InChIKey: UWKGGSRAFMSBPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 3.28, HBA 6, HBD 0, PSA 54.38, QED 0.71
Compound (SMILES): CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: IAPJGLVWHPIYCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 375.48, ALogP 3.53, HBA 6, HBD 0, PSA 54.38, QED 0.7
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4N4CCOCC4)C3)ccc2c1
InChIKey: BUIWTAXMJRFLGF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 363.42, ALogP 2.13, HBA 7, HBD 0, PSA 63.61, QED 0.7
Compound (SMILES): CN(C)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YEBNKFQAONHXFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.52, ALogP 2.82, HBA 7, HBD 0, PSA 57.62, QED 0.65
Compound (SMILES): N#CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: WPJWGZGPTQYLIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.46, ALogP 3.03, HBA 7, HBD 0, PSA 78.17, QED 0.68
Compound (SMILES): NC(=O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: BHKIITDREWTNIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 404.47, ALogP 1.99, HBA 7, HBD 1, PSA 97.47, QED 0.69
Compound (SMILES): OCc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: BSOZGJQVWSJOFN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 384.44, ALogP 3.45, HBA 6, HBD 1, PSA 71.37, QED 0.57
Compound (SMILES): OCc1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIKey: IRRFOIIFAOGAQD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 384.44, ALogP 3.45, HBA 6, HBD 1, PSA 71.37, QED 0.57
Compound (SMILES): c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: UJACTAJNQKYLIS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 354.41, ALogP 3.96, HBA 5, HBD 0, PSA 51.14, QED 0.56
Compound (SMILES): Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: XOYVIOVWXJPHKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.44, ALogP 4.27, HBA 5, HBD 0, PSA 51.14, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: CJWNJKXMQMXRHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.47, ALogP 3.32, HBA 6, HBD 1, PSA 80.24, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: PLRDEWCZBWZINK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.45, ALogP 3.75, HBA 7, HBD 0, PSA 77.44, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1
InChIKey: JYPQBQXJDLDDBI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.42, ALogP 3.83, HBA 6, HBD 0, PSA 74.93, QED 0.54
Compound (SMILES): c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)nc1
InChIKey: GXPFOQNQEOSJNC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 355.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.03, QED 0.56
Compound (SMILES): c1cncc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIKey: QPGDCWWRPYPOEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.03, QED 0.56
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4ccncc4)C3)ccc2c1
InChIKey: VKNOCZDANUPCNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 355.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.03, QED 0.56
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4cncnc4)C3)ccc2c1
InChIKey: IIVZOVNMVVDEFY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.39, ALogP 2.75, HBA 7, HBD 0, PSA 76.92, QED 0.56
Compound (SMILES): Cc1ncccc1-c1nccnc1OC1CN(c2ccc3ccccc3n2)C1
InChIKey: DQWBOBVNNSWKPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cn1
InChIKey: SRWOEHAYBQHORG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): Cc1cc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)ccn1
InChIKey: XKOPXTBCWHMNPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.43, ALogP 3.66, HBA 6, HBD 0, PSA 64.03, QED 0.55
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4cccc5ncccc45)C3)ccc2c1
InChIKey: BUFRSVIEQJSSTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.46, ALogP 4.51, HBA 6, HBD 0, PSA 64.03, QED 0.44
Compound (SMILES): c1ccc2ncc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)cc2c1
InChIKey: WSVOFUATYQQXHS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.46, ALogP 4.51, HBA 6, HBD 0, PSA 64.03, QED 0.44
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4-c4ccc5scnc5c4)C3)ccc2c1
InChIKey: RFCZNMOBMVGUBS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.49, ALogP 4.57, HBA 7, HBD 0, PSA 64.03, QED 0.43
Compound (SMILES): Nc1ncc2cc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)ccc2n1
InChIKey: YWLVSEKLYMROTP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 421.46, ALogP 3.48, HBA 8, HBD 1, PSA 102.94, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QHXMZSJCPZCMCR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.45, QED 0.67
Compound (SMILES): COC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: HXVJTXNDRKVWFB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 419.49, ALogP 3.24, HBA 7, HBD 0, PSA 80.68, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: JNHYWXNUMAYNFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.54, ALogP 2.43, HBA 7, HBD 0, PSA 88.52, QED 0.6
Compound (SMILES): CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VSJCZYGHEFDAJZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.55, ALogP 4.17, HBA 6, HBD 0, PSA 71.45, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1OC
InChIKey: VKHGGTDYQSPLFC-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 361.19, ALogP 4.24, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)c(=O)oc2ccc(Br)cc12
InChIKey: LWVZQYLFTBZMFE-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 347.16, ALogP 3.94, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)=CCOc1ccc(-c2c(C)c3cc(Br)ccc3oc2=O)cc1OCC=C(C)C
InChIKey: XISPABJMLGRSTD-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 483.4, ALogP 7.22, HBA 4, HBD 0, PSA 48.67, QED 0.26
Compound (SMILES): CC(C)=CCOc1ccc(-c2c(C)c3cc(Br)cc(Br)c3oc2=O)cc1OCC=C(C)C
InChIKey: VBCWWPCZQOPPAY-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 562.3, ALogP 7.98, HBA 4, HBD 0, PSA 48.67, QED 0.22
Compound (SMILES): CC(C)=CCOc1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1OCC=C(C)C
InChIKey: JVCDLLDXZFOQBS-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.38, ALogP 6.91, HBA 4, HBD 0, PSA 48.67, QED 0.28
Compound (SMILES): COc1ccc(-c2c(C)c3cc(Br)ccc3oc2=S)cc1OC
InChIKey: ZHDAONKKSRBDLJ-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 391.29, ALogP 5.92, HBA 4, HBD 0, PSA 31.6, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)c(=S)oc2ccc(Br)cc12
InChIKey: KLGFIDMBTACTMG-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.23, ALogP 5.31, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
InChIKey: GKQOINRSDGCLBX-SYCLOSHESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4A protease R155K mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 826.97, ALogP 6.99, HBA 11, HBD 4, PSA 204.01, QED 0.15
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: ZVARRCFGILXTMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.58, ALogP 1.71, HBA 9, HBD 0, PSA 106.34, QED 0.53
Compound (SMILES): COc1ccccc1/C=C1\Oc2c(C)c(O)c3c(c2C1=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]13C
InChIKey: CQPNCOSPSWYHTO-IXTHLRQQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.44, ALogP 3.84, HBA 8, HBD 2, PSA 119.36, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(Br)cc1)C4=O
InChIKey: RHXLBZRFVYCJNC-GQYLSGJXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.31, ALogP 4.6, HBA 7, HBD 2, PSA 110.13, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccncc1)C4=O
InChIKey: WYSDZRJMRFUKFN-WLXIZUKCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.4, ALogP 3.23, HBA 8, HBD 2, PSA 123.02, QED 0.55
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cccnc1)C4=O
InChIKey: BQJNQSFKRCEUOI-YRPGIQBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.4, ALogP 3.23, HBA 8, HBD 2, PSA 123.02, QED 0.55
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: APONJQVTYXVQAO-FXAWDEMLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.57, ALogP 5.4, HBA 4, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC#N)CC3
InChIKey: PHQXDWPBPROYJU-NEWSRXKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCCC#N)CC3
InChIKey: PTLXAESCXBNCJH-GIVPXCGWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 324.47, ALogP 4.06, HBA 3, HBD 0, PSA 36.26, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC(N)=O)CC3
InChIKey: CFDCIESTOPZZBH-AYBZRNKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.43, ALogP 2.24, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC1OCCO1)CC3
InChIKey: SHJAHIFMZHDRFZ-LMNJBCLMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.47, ALogP 3.13, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCC1OCCO1)CC3
InChIKey: JLYMGUNAQYLKLV-CBQOVEMMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.49, ALogP 3.52, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): CCC(=O)CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC)cc13
InChIKey: ZEJIXXSURFSDRV-GIVPXCGWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.47, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC1=NCCN1)CC3
InChIKey: KJXJKLIJMVVYMU-LMNJBCLMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.48, ALogP 2.76, HBA 4, HBD 1, PSA 36.86, QED 0.92
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCC(C)=O)CC3
InChIKey: XLVVIVMLBOGCGL-GIVPXCGWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 327.47, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)nn1)CC2
InChIKey: ZFUDOZQPYNMBCQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 569.71, ALogP 5.48, HBA 8, HBD 1, PSA 90.74, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)O)CCCCC2)nc2ccc(Cl)cc12
InChIKey: DXXJCGHFVLGJMM-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.93, ALogP 4.48, HBA 6, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)nc2ccc(Cl)cc12
InChIKey: QRMVAUUKTYTTEN-INIZCTEOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.91, ALogP 4.2, HBA 6, HBD 2, PSA 110.64, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12
InChIKey: MIUILTGHMZTVGS-NRFANRHFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.95, ALogP 4.73, HBA 6, HBD 2, PSA 110.64, QED 0.5