lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cn12
InChIKey: FKURHTCFMDOGBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.53, ALogP 3.01, HBA 8, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): c1cnc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccc2c1
InChIKey: XZVMPANJGAEMPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.53, ALogP 4.21, HBA 6, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): O=c1ccoc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cc12
InChIKey: PNZDIUZVTSJTRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.52, ALogP 3.77, HBA 7, HBD 0, PSA 62.47, QED 0.67
Compound (SMILES): O=c1ccnc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cn12
InChIKey: ZLLSMIOKPQAISK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.52, ALogP 2.67, HBA 8, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): O=c1ccnc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccn12
InChIKey: NAMFPZSGABLQTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 396.52, ALogP 2.67, HBA 8, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): Nc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: IQEQSCKTIWWZNN-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.59, ALogP 6.55, HBA 6, HBD 1, PSA 87.06, QED 0.29
Compound (SMILES): O=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: ZIHNYOCWCTUVGW-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.58, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): S=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: DUDWSYDLFZSQQG-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.64, ALogP 7.63, HBA 5, HBD 1, PSA 63.94, QED 0.24
Compound (SMILES): Cc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: QLZJSYOUEHQEBV-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: PSHNNVWVRFDRCY-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.58, ALogP 6.97, HBA 5, HBD 0, PSA 61.04, QED 0.27
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: PJLQSDKFTJHGOV-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473.58, ALogP 6.97, HBA 5, HBD 0, PSA 61.04, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)no1
InChIKey: ZBWWCNSJSMVWRX-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nn[nH]n3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: OLHWVQJHENXCJO-UYTHLZOGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 5718 nM (pChEMBL 5.239999771118164)
Descriptors: MW 473.58, ALogP 6.1, HBA 5, HBD 1, PSA 76.58, QED 0.32
Compound (SMILES): Cn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: KCPDMZYFVVZFIU-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 487.61, ALogP 6.11, HBA 6, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): CCn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: BNNWSHWCWQPLKG-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.63, ALogP 6.59, HBA 6, HBD 0, PSA 65.72, QED 0.25
Compound (SMILES): CC(C)n1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: OJCYTJBUPRRGAI-GAGUDIQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 515.66, ALogP 7.15, HBA 6, HBD 0, PSA 65.72, QED 0.23
Compound (SMILES): FC(F)n1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: JCOGQNOHXYKMOK-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.59, ALogP 6.97, HBA 6, HBD 0, PSA 65.72, QED 0.23
Compound (SMILES): O=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: ZIHNYOCWCTUVGW-OJCKMMRBSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 489.58, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): COc1cccc([C@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3n[nH]c(=O)o3)C[C@H]3CC[C@H]2C3)c1
InChIKey: BWBUFHSHYJUVFR-NJBJKYBZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 519.6, ALogP 6.27, HBA 6, HBD 1, PSA 90.24, QED 0.27
Compound (SMILES): CC(C)(C)[C@@H](c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1
InChIKey: SJSKVKZHRFSEFG-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 465.55, ALogP 6.34, HBA 5, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CC1(C)CC(c2ccccc2)(c2cc(OCc3ccc4ccccc4n3)ccc2-c2n[nH]c(=O)o2)C1
InChIKey: PMXCKVMDLFBMEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.56, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.31
Compound (SMILES): CC1CC(c2ccccc2)(c2cc(OCc3ccc4ccccc4n3)ccc2-c2n[nH]c(=O)o2)C1
InChIKey: SSLZKOMLCQQPKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.54, ALogP 5.87, HBA 5, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
InChIKey: DXMUHVKMWHWKJE-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Inhibition of recombinant GST-tagged 14-3-3gamma interaction with TMR-pS259-Raf peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.3, ALogP 1.84, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): Oc1ccc(C2OCCc3cc(O)c(O)cc32)cc1O
InChIKey: OLEHILHKGHOVLE-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Inhibition of recombinant GST-tagged 14-3-3gamma interaction with TMR-pS259-Raf peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.27, ALogP 2.17, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIKey: DQMLXBWKSFQDIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.54, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GWHYIUBNKJSYCV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 441.96, ALogP 6.4, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: WQBXCEPRRLBKSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.5, ALogP 5.28, HBA 4, HBD 1, PSA 58.12, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cn2)cc1
InChIKey: KLVCXDDJHLESAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.53, ALogP 5.45, HBA 4, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: CCQQMKPBDIACQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.95, ALogP 5.8, HBA 4, HBD 1, PSA 58.12, QED 0.42
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: WLBXFMNETGMZFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449, ALogP 5.9, HBA 3, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: FBFVVUFMHULKRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CCc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: VSJSFVNMEJWOQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.56, ALogP 6.45, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: AQUDLJKDUONUMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SZYIKBVCDSTRPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: WDZOVHZBQNDKJX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.95, ALogP 6.54, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BSQRGMOOEUYKJQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: AGEXLZJKWUQKHA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.54, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: BQVQEXPJBUKTFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.57, ALogP 6.07, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: NLAHHDDTQFVMAG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.57, ALogP 6.37, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: MCELKHDTMQZQBB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced [3H]arachidonic acid release after 16 hrs by liquid scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.99, ALogP 6.71, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant H2 receptor
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCN1CCCC1
InChIKey: BTHDBDIXZQYFMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.46, ALogP 3.12, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): O=C1c2ccc(-c3ccccc3)cc2CCN1CCN1CCCC1
InChIKey: GSAGTJUQXZNCBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.44, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1c2ccc(-c3ccccc3F)cc2CCN1CCN1CCCC1
InChIKey: LOXZVEKDMPWGAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3cccc(F)c3)cc2CCN1CCN1CCCC1
InChIKey: WLSIIBHMNYNDNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCC1
InChIKey: GHRKTWSYAPPZEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c1
InChIKey: GAWGFYBLRGTQOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.45, ALogP 3.32, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: UQIRATJNZOMMRO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.45, ALogP 3.32, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIKey: YGDXRYIZHALWOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.43, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIKey: IZGHSNVQGBODFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2ccc(-c3cccc(OC(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIKey: YFURTEYAEPSLFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.43, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIKey: UZARNTGJNZJLMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 404.43, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3F)cc2CCN1CCN1CCCC1
InChIKey: GIHJOOARQXFDOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3ccc(F)c(F)c3)cc2CCN1CCN1CCCC1
InChIKey: GYCYFTUXIPKESF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3cc(F)cc(F)c3)cc2CCN1CCN1CCCC1
InChIKey: VYWPYDHJBNEPBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1
InChIKey: XVSGKDREUJXSJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1
InChIKey: DHFMLRJPFZHXON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.5, ALogP 4.1, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCCC1
InChIKey: ULDQVOFOHYQSEB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.48, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O
InChIKey: PESOUNLSPHQJGL-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O
InChIKey: PESOUNLSPHQJGL-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIKey: TXFFWCPTQAOPNJ-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIKey: TXFFWCPTQAOPNJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: WLHIZYBUFCVMQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 472.63, ALogP 4.37, HBA 5, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1
InChIKey: WDTDULZCVFUDMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 276.24, ALogP 1.71, HBA 6, HBD 1, PSA 85.97, QED 0.86
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc(O)cc1O
InChIKey: DBVJFNVNSYYQIO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 278.22, ALogP 1.11, HBA 7, HBD 3, PSA 117.2, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)c(O)c1
InChIKey: RTCZJUNBAGPFFX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 20080 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.24, ALogP 1.42, HBA 7, HBD 2, PSA 106.2, QED 0.82
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)c(OC)c1
InChIKey: YRFWDPQLWHJIGJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.27, ALogP 1.72, HBA 7, HBD 1, PSA 95.2, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc1
InChIKey: VXFJWJKQYHKUHT-VHMQBOTRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.51, ALogP 6.51, HBA 3, HBD 2, PSA 49.69, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C(F)(F)F)cc2)cc1O
InChIKey: UIYVBRHCOWAVRM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cccc(C(F)(F)F)c2)cc1O
InChIKey: AYXUGNAPZHLRMC-TWCSMJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O
InChIKey: NMNWDKDLWCEKGG-XFMQDLBBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 6.38, HBA 3, HBD 2, PSA 64.25, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(F)cc2)cc1O
InChIKey: HNZQKUZQEQIPDM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.48, ALogP 6.64, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: YPBPMHNGMUTNFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 377.49, ALogP 2.81, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QAXSLEDHLDQAFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.52, ALogP 3.2, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: JNCFRSSGRSZAKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: IOZOVXCLYGPBKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.53, ALogP 3.34, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(NC1CCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QEQQBHZIYAODLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 417.55, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: WZHAQWFZACLGKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.58, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: VEGKMRUZYWQMBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.52, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1)N1CCCC1
InChIKey: RBZZHYUAZBYTMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.55, ALogP 3.68, HBA 3, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1)N1CCCC1
InChIKey: MEWSMJAOOPXCMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.54, ALogP 3.82, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1F)N1CCCC1
InChIKey: PSOYZSZZNCJMRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 435.54, ALogP 3.82, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1
InChIKey: TYGMGAZPXWLANI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 452, ALogP 4.34, HBA 3, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIKey: DABFIICBZLUPJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.48, ALogP 2.95, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIKey: LKAIVZUDLWBTPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 409.51, ALogP 3.29, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: CNMAKXCQNYZOPH-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 391.52, ALogP 3.2, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: LBAKRWRQQGNMEB-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O
InChIKey: SPKOQCHHYOCMGR-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1Br
InChIKey: XTPHJLPNQUXWCD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 577.41, ALogP 5.99, HBA 7, HBD 1, PSA 87.38, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1C
InChIKey: FIODPWXACNUFML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 512.54, ALogP 5.53, HBA 7, HBD 1, PSA 87.38, QED 0.32
Compound (SMILES): CCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIKey: DPDFZTKJHYCDSX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 526.57, ALogP 5.79, HBA 7, HBD 1, PSA 87.38, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cn3)c2cc1OC
InChIKey: PYCPSKNKICEHNC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIKey: UMWXVGCBUMYAFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 545, ALogP 5.75, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c3)ccnc2c1
InChIKey: JZMKNOWKNYJUOM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.55, ALogP 5.09, HBA 8, HBD 1, PSA 96.61, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: IHKWHSZSPBFQEP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: NJPZYQYDYUEVPF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 481.51, ALogP 4.48, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): COc1ccc2c(Oc3cnc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JEDCUDZEGIOLNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 482.5, ALogP 3.88, HBA 9, HBD 1, PSA 113.16, QED 0.39
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: RYQBKVFFHMNFTM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 513.53, ALogP 4.38, HBA 8, HBD 2, PSA 113.4, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CNC(=O)OC(C)(C)C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: SYZOGIWQIHJHKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 613.65, ALogP 5.94, HBA 9, HBD 2, PSA 125.71, QED 0.22
Compound (SMILES): CCN(C)Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: FWXODUHNWANOFN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 555.61, ALogP 5.37, HBA 8, HBD 1, PSA 90.62, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YRCSFWQLJFRPEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 567.62, ALogP 5.51, HBA 8, HBD 1, PSA 90.62, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GODJFMYOWZKKJA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.62, ALogP 4.77, HBA 9, HBD 1, PSA 103.51, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C(C)(C)N)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: ZKRUOFXSJYQEJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 541.58, ALogP 5.11, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JLKHWWQNUUOAOS-DEOSSOPVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.59, ALogP 5.34, HBA 8, HBD 2, PSA 99.41, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: IBWQJAQFQVORMS-QHCPKHFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 536.59, ALogP 4.6, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCCO5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: QPYYLLKCTPKJEO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 554.58, ALogP 5.77, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDXRJMINDNMMRX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.58, ALogP 5.42, HBA 8, HBD 1, PSA 96.61, QED 0.29