lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3[nH]ccc3c2)CC1
InChIKey: WCKHOZOGTGBXSD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1
InChIKey: NQDCUSHIGOVWHZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)N1c1ccc(O)cc1
InChIKey: PISTWGFIBBAFDE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.13, ALogP 2.96, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: NVWFOLBTOQENGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.68, ALogP 4.84, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O
InChIKey: GVKVZNZXUONQJU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.27, ALogP 4.49, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cccc2oc3cc(O)ccc3c(=O)c12
InChIKey: UKPKWIBNYWUEMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCO)cc1-c1ccccc1Cl
InChIKey: YWZQUYZSHQQYRQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 603.99, ALogP 6.17, HBA 5, HBD 2, PSA 76.9, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCCO)cc1-c1ccccc1Cl
InChIKey: AEGNZBVDAJJKQJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 618.02, ALogP 6.56, HBA 5, HBD 2, PSA 76.9, QED 0.25
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC(O)C2)cc1-c1ccccc1Cl
InChIKey: MSGGUBXMXWEJRT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@@H](O)C2)cc1-c1ccccc1Cl
InChIKey: CYDMWSSMUBQXRD-LJQANCHMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 585.98, ALogP 6.95, HBA 4, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LMZLCWZGOBCEDV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.63, ALogP 5.22, HBA 5, HBD 2, PSA 85.87, QED 0.28
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: FVKSTSJKKBSPQC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.65, ALogP 3.93, HBA 6, HBD 1, PSA 73.32, QED 0.44
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: YRMGKUZRKWDWIE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 3.22, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)c1
InChIKey: FTGSJTAYEJIPJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.27, ALogP 4.62, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F
InChIKey: KTFJSKIITFTJGW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 347.32, ALogP 2.93, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): O=c1c(Oc2ccc(F)cc2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIKey: IVODXPMHTSHMPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.23, ALogP 4.15, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)S(=O)(=O)c2ccccc21
InChIKey: HHPXLMPPMMNOLL-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.31, ALogP 2.4, HBA 4, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cccc(O)c1)c1ccc(Cl)cc1
InChIKey: FCQJLXIIPVUEQC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.7, ALogP 3.09, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@H](O)C2)cc1-c1ccccc1Cl
InChIKey: CYDMWSSMUBQXRD-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 585.98, ALogP 6.95, HBA 4, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: OFXGPUCSXYQAEH-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 614.03, ALogP 7.73, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC[C@@H]2CO)cc1-c1ccccc1Cl
InChIKey: OFXGPUCSXYQAEH-OAQYLSRUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 29.73 nM (pChEMBL 7.53000020980835)
Descriptors: MW 614.03, ALogP 7.73, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: XDFFVHQCALIXPH-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.3
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@@H]2CO)cc1-c1ccccc1Cl
InChIKey: XDFFVHQCALIXPH-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.3
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2C[C@@H](O)C[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: CJTUMEIDUUCTSL-PMACEKPBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2C[C@H](O)C[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: CJTUMEIDUUCTSL-VQTJNVASSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): COC[C@@H]1C[C@@H](OC)CN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: NBVJDXUVAJKVDC-FCHUYYIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 29.79 nM (pChEMBL 7.53000020980835)
Descriptors: MW 644.06, ALogP 7.62, HBA 5, HBD 0, PSA 54.9, QED 0.24
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@H](O)[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: HATNRBQJMSRMEP-RPWUZVMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: ANJWGYQQGXYHGI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.63, ALogP 3.62, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XMFURVIUEDHOAW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.57, ALogP 4.07, HBA 5, HBD 1, PSA 70.08, QED 0.4
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: KZQWOLUPIXABFR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.59, ALogP 4.46, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(O)cc(c34)C2=O)CC1
InChIKey: WCGAHWOFNPWVLF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.6, ALogP 4.02, HBA 6, HBD 2, PSA 90.31, QED 0.34
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O
InChIKey: XSVVVCKGALYFJB-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 341.77, ALogP 2.64, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccc(Cl)cc1Cl
InChIKey: UUDFEBGTUHNTAR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.17, ALogP 5.07, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)C2c2ccc(Br)cc2)cc1
InChIKey: ZLZBKDGPYNICKA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.32, ALogP 5.25, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3c(O)cccc23)cc1
InChIKey: HZXSNLWOQCAWLX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.31, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at GAL4 DBD-fused androgen receptor LBD (unknown origin) transfected in UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation after 16 to 24 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(OC)cc(c34)C2=O)CC1
InChIKey: QHVVLKFHHKIOJI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3ccccc3C(C)C)CC1)C2=O
InChIKey: NQCMFGYMKMHVQO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.64, ALogP 4.72, HBA 6, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: ZRTLUFPYPDJNIH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.54, ALogP 3.16, HBA 5, HBD 1, PSA 70.08, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: HTODTPFUFZLFBO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.55, ALogP 3.56, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3c(O)cccc23)cc1
InChIKey: OVLHNTSKNMSMCX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-ZDGQEMPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-SHJHSYIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-VMGNSXQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: BZNHAHNOAXOEDO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.36, ALogP 3.27, HBA 4, HBD 1, PSA 58.18, QED 0.89
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: YLVVPHSFBDIKPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: GTKJMMNKVVZZMQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.54, ALogP 2.8, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCOCC1
InChIKey: BKDPODVOOWQEGE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.36, ALogP 1.49, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: OFEYQVJHAZFCJS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 279.38, ALogP 1.88, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: DBKJAXLCJUCMFZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 304.43, ALogP 1.84, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: YIUWNBCQCZLUCK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.45, ALogP 2.23, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O
InChIKey: SBAJMOUEQDPSIH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.65, ALogP 5.23, HBA 6, HBD 2, PSA 95.1, QED 0.25
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-XIFUISQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CS1
InChIKey: GZAFXIZAXLELIO-VMGNSXQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of pyk2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CFGRSSGFUGIJMC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.6, ALogP 4.97, HBA 5, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2ccccc2)CC1
InChIKey: FNPRERNONGSACT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 414.55, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): COc1ccc(CC2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: GYVPBQWEZRVOPO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.58, ALogP 5.02, HBA 4, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2cccnc2)CC1
InChIKey: XSVDIPPEZOQKGV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 415.54, ALogP 4.41, HBA 4, HBD 2, PSA 61.38, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: OJLFRDWWYAPUAJ-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of ATP substrate by malachite green reagent method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 429.91, ALogP 5.52, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIKey: OWCZBPBKTGGJTG-LTTYKRRRSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 581.46, ALogP 4.73, HBA 6, HBD 4, PSA 141.12, QED 0.18
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Oc1nsnc1N1CCOCC1
InChIKey: DWUZILHYAJBUBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.22, ALogP 0.08, HBA 6, HBD 1, PSA 58.48, QED 0.67
Compound (SMILES): NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZEYCLUAFGXAMIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 311.47, ALogP 4.43, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BMSMAYYXXZZRQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.53, ALogP 5.21, HBA 3, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1
InChIKey: RIJFURMPKGXAOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed as inhibition of cell proliferation after 6 days
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.4, ALogP 4.49, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of mineralocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIKey: PACMCHVNXJZGFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.49, ALogP 4.31, HBA 4, HBD 2, PSA 71.94, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C)c13)CNC2=O
InChIKey: SOTJITWYMJJIBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.52, ALogP 4.32, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): O=C(c1ccccc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: ZWXYSVRFDSVYEU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.53, ALogP 4.66, HBA 4, HBD 2, PSA 65.56, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: NRJOGQSIFAHXIH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 2, PSA 74.79, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: AKHFOAQLUXPFBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 343.45, ALogP 2.42, HBA 3, HBD 3, PSA 96.04, QED 0.59
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: QGMFKGFHTXZZHX-APBUJDDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 3.55, HBA 2, HBD 3, PSA 56.92, QED 0.59
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1
InChIKey: LLDQLRHLAFGGIZ-UHFFFAOYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of human LAL after 30 mins by fluorescence assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 300.34, ALogP 0.21, HBA 8, HBD 0, PSA 77.02, QED 0.77
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition oh BACE2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 684.81, ALogP 3.2, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: MDIDMHALYFMVFV-BRNLPKLHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK-beta preincubated for 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.28, ALogP 2.27, HBA 7, HBD 4, PSA 137.09, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LMXGOWNIGCDDEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): c1ccc(-c2nnn[nH]2)c(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)c1
InChIKey: AVFLPCCKTSYVRA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.51, ALogP 4.77, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3O)cc2)n1
InChIKey: TXDPUIMKHKWTSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.49, ALogP 5.55, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: XGQUEKANWWMGAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1I
InChIKey: MCLDRTREOJASMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 575.66, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HFDABXMRZCZJQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(=S)[nH][nH]3)cc2)n1
InChIKey: BNGYBTOLZSFSOV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.64, ALogP 6.2, HBA 4, HBD 3, PSA 82.38, QED 0.25
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(N)n[nH]3)cc2)n1
InChIKey: ORZHWUMVNDRVKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.58, ALogP 5.12, HBA 5, HBD 3, PSA 105.5, QED 0.31
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(C(F)(F)F)n[nH]3)cc2)n1
InChIKey: YINMOVMVQPJVPT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.57, ALogP 6.56, HBA 4, HBD 2, PSA 79.48, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: PCSRINCTRTWFDX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: VOWPZTJZZPVECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCc3ccccc3C21.[I-]
InChIKey: NPWULEXPKWRKLY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 280.39, ALogP 3.34, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DNCGWEOXZZUXOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.72, ALogP 6.54, HBA 4, HBD 0, PSA 24.94, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: YFPJWCABOINEPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.75, ALogP 6.93, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: GQLRVZUEFPBQLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.78, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: WLXOCNXXBZJGFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.8, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: XIWZJWVJYRBFBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 612.86, ALogP 8.49, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DPSGNUCYQIFAFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 668.97, ALogP 10.05, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: KQKHLRSKYSKCMF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 586.82, ALogP 7.22, HBA 2, HBD 0, PSA 18.46, QED 0.17
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: LXCUFBQDAMQCRX-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.85, ALogP 7.61, HBA 2, HBD 0, PSA 18.46, QED 0.15
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: WZZGLMGDYJASRO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 614.87, ALogP 8, HBA 2, HBD 0, PSA 18.46, QED 0.14
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: DFMWLTZIBLDOJQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 642.93, ALogP 8.78, HBA 2, HBD 0, PSA 18.46, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: GXXDUVAPXRGWOG-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 699.04, ALogP 10.34, HBA 2, HBD 0, PSA 18.46, QED 0.09
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: OGFANFTYHBKIPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.81, ALogP 6.78, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCCCCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: XUHIMIGMTWKPCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 644.94, ALogP 8.73, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): CCC[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
InChIKey: MUASLNFMPGFPJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 211.29, ALogP 3.02, HBA 0, HBD 1, PSA 19.67, QED 0.63
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FJWFOQIEWIFMGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 364.45, ALogP 4.23, HBA 0, HBD 2, PSA 39.34, QED 0.44
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MVLQCQWQFNEMPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CS(=O)(=O)c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XHUGETFAQBCPHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.86, ALogP 5.03, HBA 6, HBD 1, PSA 84.3, QED 0.5
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nnn[nH]3)cc2)n1
InChIKey: BOVVZHBTPIUNQT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 430.56, ALogP 4.93, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)n1
InChIKey: JZENRQDCHZVCPF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.53, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.62
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: UYPUJSDZUUVYIA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: JPCJGSJYXPPMAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37