lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)sc(=O)n4C)c2)CCOCC1
InChIKey: DJTUUESGOZCESW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.48, ALogP 3.97, HBA 6, HBD 0, PSA 49.69, QED 0.65
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)C(C)(C)C(=O)N4C)c2)CCOCC1
InChIKey: BLCAZWOMEBBONF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.49, ALogP 4.31, HBA 4, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccc(O)cc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: IEHAKPYPXNBWGS-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: JCXSZXPWWHBNJL-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 567.55, ALogP 5.91, HBA 9, HBD 1, PSA 154.4, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: XGROYDBQYXXGJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 537.02, ALogP 3.83, HBA 8, HBD 2, PSA 128.19, QED 0.26
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(/N=C(\N)Nc3ccc(O)cc3)CCc3ccccc32)c1
InChIKey: ZPMXJWFQXUWTDH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 500.6, ALogP 4.2, HBA 4, HBD 5, PSA 132.08, QED 0.2
Compound (SMILES): CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: UFYFFYMTGZFKBS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.85, ALogP 4.59, HBA 4, HBD 1, PSA 45.59, QED 0.66
Compound (SMILES): C/N=C(/Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O
InChIKey: QXXWNMDFYAQKKE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.63, ALogP 4.75, HBA 3, HBD 4, PSA 97.86, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(Br)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DQDHQICCPRPMJN-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 527.55, ALogP 6.6, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: JRRUSQGIRBEMRN-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)oc(=O)n4C)c2)CCOCC1
InChIKey: VASXFUQUFCUNBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.41, ALogP 3.5, HBA 6, HBD 0, PSA 62.83, QED 0.67
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ZKFBKXUYTWSAGT-HBFSDRIKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.54, ALogP 2.17, HBA 6, HBD 4, PSA 116.17, QED 0.45
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)n(C)c(=O)n4C)c2)CCOCC1
InChIKey: IDPBUVZSNZBYNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.45, ALogP 3.25, HBA 6, HBD 0, PSA 54.62, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value ranges from (6.2 -7.7)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HNNLSZAQRSQVDA-OBWLXNIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 738.89, ALogP -0.73, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: GBKQROVUDBQXSU-RZXYJJLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): O=C(Nc1ncccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KWIOWBKKSAFPTL-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 748.84, ALogP 5.15, HBA 9, HBD 4, PSA 173.77, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: KNPACJDWGFHMIF-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)nc1
InChIKey: NLVWCIHYQHCPFO-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cc(C)ccn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)c1
InChIKey: VFYUAUUEVXEJCV-RRHZFJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1OC
InChIKey: MWXBWYJFAGYFKS-SNAWJCMRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.34, ALogP 3.47, HBA 4, HBD 1, PSA 53.71, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCCc1ccccc1)C(N)=O
InChIKey: YLJYGDFUDXKLEN-CPCREDONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 718.8, ALogP 3.05, HBA 9, HBD 5, PSA 212.45, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-AKSMSUJOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCCCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ZBAREFVKRAICLD-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.424 nM (pChEMBL 9.369999885559082)
Descriptors: MW 704.91, ALogP 6.13, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): CCCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LNHVJOYDAOVTNP-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 676.86, ALogP 5.35, HBA 5, HBD 4, PSA 122.21, QED 0.14
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 8.481 nM (pChEMBL 8.069999694824219)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(C)c1)CC(=O)NO)C(C)(C)C
InChIKey: PJKBQUWSOBIDMI-VQIMIIECSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.54, ALogP 2.33, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LOLIBGWHMDKFOE-FSEITFBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 848.84, ALogP 5.39, HBA 8, HBD 6, PSA 223.45, QED 0.05
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: GXVFHVRMEQNXBP-GARJMBETSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCOCc1ccccc1)CC(=O)NO
InChIKey: MJERYQQJZATKQA-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.53, ALogP 1.97, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LLYJTSQEQHRKSW-QXUSSCGESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 792.89, ALogP 4.62, HBA 9, HBD 5, PSA 212.45, QED 0.08
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
InChIKey: RPZCFPLDPHTRPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.96, ALogP 5.05, HBA 7, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): Cc1ccccc1Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: UFCYUULATUNWPM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.38, ALogP 3.93, HBA 4, HBD 3, PSA 90.39, QED 0.49
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(Cc4ccccc4)cccc23)=C1O
InChIKey: JXGUBCOORRQLPI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.35, ALogP 3.62, HBA 4, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccncc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QERMHAOACKVOPG-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: MGQVKBCOMTVQOO-GNUCVDFRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.59, ALogP 6.99, HBA 4, HBD 3, PSA 90.39, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cccnc2)c1
InChIKey: BUXFCBUNWSSKQW-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 562.8, ALogP 7.46, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: GGVFLXSCFPVLMS-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.8, ALogP 7.46, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2[C@H](O)C1
InChIKey: NYBWBNYARFYGIA-BZSJEYESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity to Dopamine receptor D2 labelled with [3H]spiroperidol in rat striatal membranes
Measurement: Ki = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 247.38, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: FIGXHPJXGJVIHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.24, ALogP 4.85, HBA 4, HBD 3, PSA 90.39, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SGETWGXIQQHWOQ-BZFYIXCDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.97, ALogP 1.4, HBA 9, HBD 10, PSA 302.29, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XNJFELJOLDLUDV-DTQZHFBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DYCJTRVZUAXNDM-POHSHLOQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 861.1, ALogP 3.23, HBA 8, HBD 9, PSA 253.71, QED 0.05
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CC[C@@H]4C5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: MRMBIQRAHGSBAF-JUFIIOIISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 548.78, ALogP 7.07, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CCN(CC)CCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: CITYKBCBSLSOSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 701.31, ALogP 7.08, HBA 8, HBD 0, PSA 76.26, QED 0.08
Compound (SMILES): CN(C)CCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: RPMBWDUTWZVOBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 673.26, ALogP 6.3, HBA 8, HBD 0, PSA 76.26, QED 0.1
Compound (SMILES): CC(C)=CCc1c(Cl)ccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: HJKTZOYFXLORBH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.79, ALogP 4.19, HBA 4, HBD 3, PSA 90.39, QED 0.44
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c2ccc2ccccc23)=C1O
InChIKey: OVRCZEQJBNEXRP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.29, ALogP 3.18, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c(C3CC3)[nH]c3ccccc23)=C1O
InChIKey: NDLCCAAHPFLNKS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 2.91, HBA 4, HBD 3, PSA 90.39, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CO2
InChIKey: HQDNYBNZXFEGAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase in rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.38, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C/c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-CJFFBLHWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1OC
InChIKey: BSHIPXLJHQKYFU-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
InChIKey: AWGCWPDDAIECKI-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.16, ALogP 6.15, HBA 3, HBD 1, PSA 20.2, QED 0.41
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-JWQCQUIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFDNLSRYZKUGIR-KXXXQFFTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 924.11, ALogP 4.25, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: FAOPTHGFLLUMQK-YTTGMZPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 583.69, ALogP 6.23, HBA 5, HBD 4, PSA 138.39, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JSGRPPGXQMIRRM-MKZJQENTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 898.07, ALogP 3.73, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KGENNXUISWGQKL-ZDRDUBIJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 864.01, ALogP 2.29, HBA 9, HBD 10, PSA 285.22, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PMIVOVLKFBOQEE-QSOPEXJISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 768.87, ALogP 2.25, HBA 7, HBD 8, PSA 235.89, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GOQQMBMRNCMDQC-VUHWMDJISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 2.56, HBA 4, HBD 5, PSA 140.39, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XYVDWQKXXNSVGP-MGIIKFKASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 734.85, ALogP 2.05, HBA 7, HBD 8, PSA 235.89, QED 0.08
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(C#N)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: ZOKUSEXKSWRJPJ-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.66, ALogP 5.58, HBA 4, HBD 4, PSA 122.7, QED 0.24
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: JCTVJEOJKGTAMS-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIKey: IGGDYDYGUOVJQB-YTTGMZPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 583.69, ALogP 6.23, HBA 5, HBD 4, PSA 138.39, QED 0.13
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: ILJBXVQOPJTFJY-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 577.65, ALogP 6.72, HBA 3, HBD 4, PSA 98.91, QED 0.19
Compound (SMILES): CN(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: LJRYMIQLJOWZPO-XIFFEERXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.73, ALogP 6.28, HBA 5, HBD 4, PSA 132.4, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: HGMWCLNMIBXTTP-RGLUZXIKSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 982.18, ALogP -1.57, HBA 12, HBD 12, PSA 363.45, QED 0.04
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: MYNBDDBMGFGOJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 269.27, ALogP 2.86, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1Cc1ccccc1
InChIKey: JTNZAZWXIUSVNY-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 336.48, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(O)nc2)c1
InChIKey: HWUDXQFAQPNJES-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.8, ALogP 7.17, HBA 4, HBD 3, PSA 81.25, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KSMIQAULFAKWPP-VIPNTURPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.76, ALogP 3.09, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GFCOMJOGVMUFPE-OSXYACSBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.94, ALogP 3.52, HBA 7, HBD 8, PSA 218.82, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RKEZXGDDBOFKKM-HRHWTSPYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 734.85, ALogP 2.05, HBA 7, HBD 8, PSA 235.89, QED 0.08
Compound (SMILES): NNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NN)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: AKSONJGXCNANNF-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 622.73, ALogP 2.28, HBA 7, HBD 6, PSA 174.25, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)NC(Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC
InChIKey: FCHVBJPUWRSWLL-AJPQGBEXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 798.94, ALogP 0.82, HBA 9, HBD 9, PSA 277.88, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: BQFWUVDRXODPBL-HZNXMSJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 880.1, ALogP 4.35, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WTUKWAHKXMTYEJ-GAQYKUSUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 956.2, ALogP 5.94, HBA 7, HBD 8, PSA 227.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OVTDDVGHCAWGJB-AAHGXADTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: XVFAEENKHJXNNB-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 578.54, ALogP 7.01, HBA 3, HBD 4, PSA 98.91, QED 0.18
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AMIBSGKPRJXHLH-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 544.1, ALogP 6.36, HBA 3, HBD 4, PSA 98.91, QED 0.21
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: KBRYXXQXNXKGKB-PMERELPUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.65, ALogP 5.7, HBA 3, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RVCSRPVACXMJEL-BHVANESWSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 593.82, ALogP 7.95, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): COc1ccccc1CN(C)[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: NWDUBICUVMSIHT-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.6, ALogP 5.42, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC(CC5)C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: QKZVPPUMIROILW-UOCXPQTGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.88, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: YIYXKSVVEYNIOV-ZVAVAYMBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 590.86, ALogP 8.24, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: CCFZIYLSHQCVQI-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-KTCACYFJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MFRKVXMTBRZSQE-ZGPTWHFNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 805.97, ALogP 2.4, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): CC(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: AFDFFXDMBHJMEI-UMSFTDKQSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 595.74, ALogP 7.34, HBA 4, HBD 4, PSA 129.16, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IWSSIMWXLDYURU-VDRLPZNMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: UDXWNMYENXAKPA-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.33, ALogP 3.79, HBA 5, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VAUYLEZGYRQZIQ-MBGINICSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 750.81, ALogP 0.87, HBA 8, HBD 9, PSA 273.19, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MFRKVXMTBRZSQE-MFNJSQIASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 805.97, ALogP 2.4, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCCCn1nc2n(c1=O)C(c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCC2CCC
InChIKey: VAVPHXVLHKKEPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.58, ALogP 4.96, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: JFLFKVDUANRIPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 685.27, ALogP 6.44, HBA 8, HBD 0, PSA 76.26, QED 0.1
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1csc2ccccc12)[C@@H](C)CC
InChIKey: PGHGRJJXBOQOPS-PKJZTKIMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 851.04, ALogP 3.44, HBA 9, HBD 8, PSA 249.2, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: JQXRKILDGXHWOW-JVHVIEOWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 824.97, ALogP 1.8, HBA 9, HBD 9, PSA 269.43, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PUIUFIZTNKCUTB-HDQWZWGSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1061.3