lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C(F)(F)F)c2)C[C@H]2CC[C@H]1C2
InChIKey: VSNLJPPBLOXCJI-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 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 531.57, ALogP 7.73, HBA 4, HBD 0, PSA 48.42, QED 0.24
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(OC)c2)C[C@H]2CC[C@H]1C2
InChIKey: ZNSZJAGFNZVYMA-GVFCZYSGSA-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 493.6, ALogP 6.72, HBA 5, HBD 0, PSA 57.65, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1C2
InChIKey: IYNMZACSMWSTGQ-CMYRASKUSA-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 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 499.56, ALogP 6.98, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(C)cc(C)c2)C[C@H]2CC[C@H]1C2
InChIKey: MLVIXAZWSWHMKK-UCSIYHMKSA-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 = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.63, ALogP 7.32, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(C)(C)c1ccccc1
InChIKey: UIBBLIPGGXDOLE-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 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 411.5, ALogP 5.93, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): CCC(CC)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1C(=O)OC
InChIKey: UURGXIJDYCQYPQ-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 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 439.56, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.29
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C1CCCCC1
InChIKey: UGTDPSJHLNICDW-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 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 465.59, ALogP 7.31, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C
InChIKey: IKTQPQFFOWSUSN-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.56, ALogP 6.78, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1
InChIKey: VDYBIDURRQJAIM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.58, ALogP 7.17, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)C2CCC1CC2
InChIKey: ZZLRTMUHTKWASB-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.58, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1
InChIKey: QHDANNFQIHKXKY-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
InChIKey: DASDYORBZDTLTM-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 6.46, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCC1
InChIKey: HIADRKJZKHIKNT-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 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 423.51, ALogP 6.07, HBA 4, HBD 0, PSA 48.42, QED 0.35
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)C1
InChIKey: JAEDVVUEDHGQRJ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.54, ALogP 6.32, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(F)(F)C1
InChIKey: JXPBCUALOQGTCQ-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 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 459.49, ALogP 6.32, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)(C)C1
InChIKey: IOYFPEKFAQUWHT-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.57, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: KIZPCRFLCNJPTJ-KXGUNYDHSA-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 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 525.65, ALogP 7.57, HBA 4, HBD 1, PSA 64.11, QED 0.24
Compound (SMILES): O=C(NC1CCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: ILFBQZYFGGMJJQ-KXGUNYDHSA-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 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.69, ALogP 7.59, HBA 3, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): O=C(c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2)N1CCCC1
InChIKey: HBTWDHNWDCWXFB-BVLDHWHNSA-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 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.66, ALogP 7.16, HBA 3, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): Cc1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: BSUCGSGWRRGUGK-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 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VWQSUQKPRQPDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.55, ALogP 2.55, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CIPNCVKDQLDODZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: OIGAZBWYYOZDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.57, ALogP 3.12, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.54, ALogP 2.73, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ZMAZXHICVRYLQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 419.53, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: NIKKNJOVUYAOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.5, ALogP 2.2, HBA 6, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: LVDMPHOFVUWPIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.48, ALogP 1.81, HBA 6, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JNACLXRVRYBLNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIKey: XOHLGPHQMURXNY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 353.47, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CC(C)n1nc2c(cc1=O)CCc1cc(OCCCN3CCC[C@H]3C)ccc1-2
InChIKey: AZBGZTWRYFLSNW-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.52, ALogP 3.84, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(-c3ccccc3)nc1-2
InChIKey: DCJCWQYEFYHXTK-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.54, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1ccc(OCCCN3CCCCC3)cc1CC2
InChIKey: NNZWFOAJTMZMQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.56, ALogP 4.31, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2
InChIKey: QBTUTPWIRYNKEB-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.44, ALogP 2.79, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIKey: SDGOJXHIOGBNPR-IURRXHLWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.46, ALogP 2.73, HBA 4, HBD 1, PSA 53.93, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1n[nH]c(=O)cc1-2
InChIKey: FUSIKFQZDFZEIR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.44, ALogP 2.79, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): O=C1CC2CCc3cc(OC4CCN(C5CCC5)CC4)ccc3C2=NN1
InChIKey: HATYSQMZVOJUBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.47, ALogP 2.87, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): O=C(NCC1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: WAKGEROYRUJRJS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.55, ALogP 5.33, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: GDIVCKLSNKXINP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.59, ALogP 5.23, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)s1
InChIKey: KYJDZVZDSWHGJA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.57, ALogP 5.29, HBA 5, HBD 1, PSA 75.44, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)s1
InChIKey: IFPSLMURKPCEEU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.6, ALogP 5.09, HBA 5, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1
InChIKey: AZZBTULNABQPFK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.53, ALogP 5.64, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: AIQBJVPTNVSUNF-UZUQRXQVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.62, ALogP 5.48, HBA 5, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: ZSFKTFCHCZQVDT-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.6, ALogP 5.54, HBA 5, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H]3[C@H](C)CCCN3C(=O)c3nc(C)sc3-c3ccccc3)cccc2o1
InChIKey: VLBRCICIJFGSAX-UZUQRXQVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.63, ALogP 5.84, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: JZHYQAVNBVKWNS-FGZHOGPDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.6, ALogP 5.88, HBA 5, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): COc1cccc(C(=O)NC[C@@H]2[C@H](C)CCCN2C(=O)c2nc(C)sc2-c2ccccc2)c1C
InChIKey: UKKDYYNNMUENSD-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.63, ALogP 5.11, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: BURFUOOYZMGYEH-WZONZLPQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: LHCWXNBUYBMDHF-NHCUHLMSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.57, ALogP 6.08, HBA 5, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-WZONZLPQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
InChIKey: DOCDYUJINMSGRS-OXQOHEQNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 5.61, HBA 6, HBD 1, PSA 71.26, QED 0.43
Compound (SMILES): O=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: AJFSMUYBHCAWKT-XZOQPEGZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.55, ALogP 4.3, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: ZKSNDTPCNNMBCL-GOTSBHOMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.54, ALogP 5.27, HBA 3, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(F)C[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: PBDFCTXWCIUFCB-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.58, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.4
Compound (SMILES): O=C(NC[C@@H]1CCC(F)(F)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: VGFZJFYRKGSKGE-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.53, ALogP 5.57, HBA 3, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): O=C(NC[C@@H]1CCC(NCCO)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: QXOYXBXFMZTJDV-BBMPLOMVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 508.62, ALogP 3.89, HBA 5, HBD 3, PSA 94.56, QED 0.34
Compound (SMILES): O=C(NC[C@@H]1CCC(O)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: HLZFNXPRACQSDC-NQCNTLBGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.55, ALogP 4.3, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: MOXXGRCLAOBXLS-GGYWPGCISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.56, ALogP 5.24, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: CMEYWYAGTUKFKO-LBAQZLPGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.61, ALogP 4.03, HBA 6, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N2CC(F)CC[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIKey: GJDYBOVHDFWUGD-ZVAWYAOSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.52, ALogP 5.59, HBA 5, HBD 1, PSA 58.12, QED 0.49
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4occc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: OZQQWERPXKWLAA-JXFKEZNVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.59, ALogP 5.82, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: QDFUSTLNIXAUHP-JTSKRJEESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.62, ALogP 5.62, HBA 5, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: SBWIUDUFVJTASW-LIRRHRJNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.54, ALogP 6.17, HBA 5, HBD 1, PSA 58.12, QED 0.43
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: FVXDIUWLPYTCGR-KXBFYZLASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.57, ALogP 5.89, HBA 6, HBD 1, PSA 71.26, QED 0.4
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S+]2[O-]
InChIKey: WTJIWNQLQUCGTK-LUKPEUAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.61, ALogP 4.31, HBA 6, HBD 2, PSA 106.89, QED 0.4
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3Cl)C[C@@H]1[S+]2[O-]
InChIKey: LQNFPLOXTCFXDP-IUWAWUICSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.05, ALogP 4.96, HBA 6, HBD 2, PSA 106.89, QED 0.36
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(Br)cc3)C[C@@H]1[S+]2[O-]
InChIKey: XBTGPIKREOSYKY-IUWAWUICSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.5, ALogP 5.07, HBA 6, HBD 2, PSA 106.89, QED 0.33
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)C[C@@H]1[S+]2[O-]
InChIKey: OPCKKNFHHLJWEA-IUWAWUICSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.61, ALogP 4.01, HBA 7, HBD 3, PSA 127.12, QED 0.35
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[S+]2[O-]
InChIKey: SIWRJKBDTNZRNI-NSXLWGIXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.56, ALogP 3.94, HBA 5, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2)cc1
InChIKey: XRBIRTSRCDSKND-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cc(O)ccc1-c1cscc1-c1ccc(O)cc1C
InChIKey: XIYLXJRPQZSXRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 296.39, ALogP 5.11, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12
InChIKey: MQJFWUUNKXRFOL-UHFFFAOYSA-N
Target: Beta-lactamase CTX-M-27 (SINGLE PROTEIN), Escherichia coli
UniProt: Q840M4
Assay: Binding affinity to Escherichia coli CTX-M-27 assessed as inhibition constant using nitrocefin as substrate by microplate reader analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.3, ALogP 3.01, HBA 5, HBD 3, PSA 112.24, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
InChIKey: CIERPRDYPKVDJO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant STAT3 assessed as inhibition of STAT3-phosphododecapeptide interaction by SPR analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.46, ALogP 3.22, HBA 6, HBD 4, PSA 141, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)cc4F)nc32)cc1C
InChIKey: SRHZLNJYMTTXBN-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of human Kif5A ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.37, ALogP 2.77, HBA 5, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: UUVLZGBRJNIVPH-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.52, ALogP 6.49, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YIKZESIGFJDKFD-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 428.51, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C(Nc1ccc2nc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MCXDOOMLRVVNIJ-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KLPGSSBKQHEWRL-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccccc2)cc1
InChIKey: CMNAXSCFAFPUGW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.52, ALogP 5.75, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIKey: SYWDDLDAYVZIIC-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 437.54, ALogP 5.76, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: LFJIXCYCPAPDRN-PZUNEJSGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 542.07, ALogP 5.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: HVQRTZRNGQANPR-FVXXUCQHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: ZIPHWEXKCPWMMU-JWZKTCGFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.05, ALogP 5.43, HBA 5, HBD 1, PSA 77.04, QED 0.49
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ZXUBMYZZSMMJTO-CTWZREHQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 576.52, ALogP 6.38, HBA 5, HBD 0, PSA 54.26, QED 0.35
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ACNLPUGBMMPYDV-ISCCLHIJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.47, ALogP 5.78, HBA 5, HBD 1, PSA 77.04, QED 0.45
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: ZVMJQGQCDPKDMY-CTWZREHQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.06, ALogP 5.87, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UFTNQLWBDGPHQT-ISCCLHIJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UFTNQLWBDGPHQT-FYQCMVGJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): C[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: LTDYFONYANAGOR-UNVFRBQDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.98, ALogP 4.96, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: COLCSLXMFRBWBY-BBANNHEPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.33
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: MVEZHAKRMLTOJH-TYPXCFOJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 547.48, ALogP 6.38, HBA 4, HBD 1, PSA 64.15, QED 0.41
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: FBDZRCHYMODSJZ-BBANNHEPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-TYPXCFOJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-PFPZSTESSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@H]3C[C@@](C)(N)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-WENCSYSZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: HCHKWTPQBBGQOL-AFKLWXAFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CN(C)[C@@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: HCHKWTPQBBGQOL-RLPNJSHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): C[C@@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CJMLZWQLLIRLRX-BUEREQSYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517, ALogP 5.56, HBA 4, HBD 1, PSA 64.15, QED 0.49
Compound (SMILES): C[C@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CJMLZWQLLIRLRX-PBDKAQRYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517, ALogP 5.56, HBA 4, HBD 1, PSA 64.15, QED 0.49
Compound (SMILES): Cc1nnc(-c2cccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)c2)o1
InChIKey: XOBOUIANSWIUGE-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.55, ALogP 4.02, HBA 8, HBD 0, PSA 71.18, QED 0.64