lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-VIFPVBQESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QUFKDMKRCKTXPY-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 2, PSA 106.99, QED 0.71
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(C3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: FIEMEGHBBJADPG-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 384.48, ALogP 2.82, HBA 7, HBD 2, PSA 103.75, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YUYFNYPOTZWGKF-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.54, ALogP 1.16, HBA 9, HBD 2, PSA 131.9, QED 0.63
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: MUDVASGRHKWSTJ-SNVBAGLBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 358.45, ALogP 2.15, HBA 7, HBD 3, PSA 114.75, QED 0.66
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: RJTCPQUWULEEAK-GEWUYGHSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.56, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URLFNGRPGJRFPI-YZUZCNPQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URTFFBLBZSMIET-YZUZCNPQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: NLXXAPYWQLPUAG-QZNHQXDQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): Cl.NOCc1ccc(F)cc1
InChIKey: YZNDOVGYWWHJBB-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1cccc(F)c1
InChIKey: OSOKLAPGVHYYPY-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1ccc(Cl)cc1
InChIKey: VIFDVZZLHVXUHV-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): COc1cccc(CON)c1.Cl
InChIKey: DNGAZMVOQCQJIG-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(-c2ccccc2)cc1
InChIKey: DSBWIXKKLSGJFJ-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 199.25, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): COc1ccc(CON)cc1.Cl
InChIKey: DHEZQYZJFCIQQA-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(F)cc1F
InChIKey: XHNNRJZCIGYOOW-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 159.13, ALogP 1.36, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2NCCC3)c2cccc(F)c2n1
InChIKey: QNAZZEIEVRORQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: A2a Ki assay: Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proximity technology. Thus, 1* μg, or preferably 0.25 μg of membranes from HEK293 cells expressing the human A2a receptor were incubated with a compound of the invention at concentrations ranging from 3000 nM to 0.15 nM in a reaction mixture containing also 0.5 nM of a tritiated form of 5-amino-7-[2-phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine (the tritiated compound) and 25 μg of wheat germ agglutin-coated yttrium silicate SPA beads for one hour at room temperature with agitation. The beads were then allowed to settle to the bottom of the wells for 1 hr, after which the membrane-associated radioactivity was determined by scintillation counting in a TopCount microplate reader. Ki values were determined using the Cheng-Prusoff equation.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.39, ALogP 2.64, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2OCCN3)c2cccc(F)c2n1
InChIKey: DGCHPJZKYSTJRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.36, ALogP 2.09, HBA 6, HBD 3, PSA 102.16, QED 0.67
Compound (SMILES): COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: VJONUBCNSKUVKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.38, ALogP 2.84, HBA 6, HBD 2, PSA 103.02, QED 0.57
Compound (SMILES): COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1
InChIKey: XPGISRLOZOMIJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 609.66, ALogP 3.82, HBA 9, HBD 2, PSA 135.8, QED 0.24
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1
InChIKey: WLYOQVKDDTUQHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 536.57, ALogP 3.19, HBA 8, HBD 2, PSA 130.23, QED 0.35
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1O
InChIKey: LJSAOZBYSGZILH-FNTLCPBMSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 212.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 627.72, ALogP 7.02, HBA 8, HBD 3, PSA 117.54, QED 0.06
Compound (SMILES): O=c1ccc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: BOXHJLTYYUXRSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.47, ALogP 3.43, HBA 5, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: HXYMYZXCUHALCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 3.82, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): O=c1ccc2ccc(OCCNCCC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: OLXGWSKUULDSEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.53, ALogP 4.06, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: VCCISXVIIKLUNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): O=c1cc(Cl)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: XATVGNRTOUJFHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.92, ALogP 4.08, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: LQNPMZWHOLIOEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 408.5, ALogP 3.43, HBA 6, HBD 1, PSA 63.94, QED 0.46
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: GKYZWZKQBZYQOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 422.53, ALogP 3.82, HBA 6, HBD 1, PSA 63.94, QED 0.42
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: FDDWWWOIEISVTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.47, ALogP 4.44, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: KOAOVWXOZSDQBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 454.57, ALogP 5.09, HBA 5, HBD 1, PSA 54.71, QED 0.3
Compound (SMILES): Cc1cc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: JURRMYXCDPPYMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: HSUZTUCBYOJAHK-SGIRGMQISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 2.88, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
InChIKey: PBXGYXYBIGMVQD-KBABAZTHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 2.84, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1ncccc1=O
InChIKey: KJQNVVRQSWUQHQ-WWTKIRLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 2.23, HBA 7, HBD 3, PSA 109.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIKey: OZXUSBILVIKYQB-GEMTWJNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 3.37, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC
InChIKey: ORRNXRYWGDUDOG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type human PDGFRalpha transfected with CHO cells by ADP-Glo assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 518.57, ALogP 4.59, HBA 6, HBD 3, PSA 101.58, QED 0.31
Compound (SMILES): CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)ccc23)CC1
InChIKey: RTSYUWSEYYHQLC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 569.79, ALogP 7.2, HBA 5, HBD 0, PSA 53.09, QED 0.15
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 581.68, ALogP 4.07, HBA 8, HBD 4, PSA 126.2, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIKey: GKUYUWKWQGAJPA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 609.73, ALogP 4.68, HBA 8, HBD 2, PSA 104.2, QED 0.31
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: XLKQPUKMAZZKTF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.41, HBA 8, HBD 3, PSA 97.1, QED 0.44
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HRENYLUIHAWKOD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 3.8, HBA 8, HBD 3, PSA 97.1, QED 0.4
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.19, HBA 8, HBD 3, PSA 97.1, QED 0.37
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: PBYCSFCOYVZDBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 4.58, HBA 8, HBD 3, PSA 97.1, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: IGOVDAPJIXBKMU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.02, HBA 8, HBD 1, PSA 75.1, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 4.41, HBA 8, HBD 1, PSA 75.1, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 4.8, HBA 8, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.74, ALogP 5.19, HBA 8, HBD 1, PSA 75.1, QED 0.31
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
InChIKey: IMTICVASEJSMDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.58, ALogP 5.11, HBA 9, HBD 0, PSA 82.1, QED 0.23
Compound (SMILES): Cn1cncc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: LQNWDAJOIFVKPY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 3.79, HBA 8, HBD 0, PSA 61, QED 0.39
Compound (SMILES): Cn1cccc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: BLGOAHHKRXNKKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.55, ALogP 4.4, HBA 7, HBD 0, PSA 48.11, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(-c3nnc(SCCCN4CCOC(c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1
InChIKey: CRCNNTYVVVULMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.6, ALogP 5.42, HBA 9, HBD 0, PSA 82.1, QED 0.22
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ccc(-c5noc(C)n5)cc4)n3C)CCO2)cc1
InChIKey: WQOCUOYKDKZARU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.63, ALogP 4.7, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1
InChIKey: SNOYXNAOKVYMSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.59, ALogP 5.44, HBA 6, HBD 0, PSA 43.18, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1
InChIKey: QSGQMVZHKGEIIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.45, HBA 7, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1
InChIKey: WHEWCDCGFVTYAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.45, HBA 7, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnccn1
InChIKey: YLJUQDZJFUBUSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 3.85, HBA 8, HBD 0, PSA 68.96, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)nc1
InChIKey: GDIAQHPBSQUEQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.55, ALogP 3.55, HBA 8, HBD 1, PSA 99.16, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncc(C(N)=O)c1
InChIKey: ODUXFQKZMHFWKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 3.55, HBA 8, HBD 1, PSA 99.16, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: UDVBAIMSAZRJGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.57, ALogP 4.16, HBA 7, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIKey: ZBGYXTWHZHZMHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 4.16, HBA 7, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: IPJZSNUPIXZHAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.53, ALogP 4.04, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: UUZIPHVUUZOBHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 426.94, ALogP 4.39, HBA 5, HBD 1, PSA 54.71, QED 0.45
Compound (SMILES): O=c1oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: QZRBOLHGJBENEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.56, ALogP 4.3, HBA 5, HBD 1, PSA 54.71, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: PDEVIVJKZGXTTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 362.47, ALogP 3.86, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2cc(CNCCC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: HZEOKPNLIUABIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.53, ALogP 4.49, HBA 4, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): O=C(O)CN(c1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: VHRMEONQZIUMOQ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NCG7
Assay: Inhibition of DAGLbeta (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.32, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: VHGKQLHJJUPOCF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NCG7
Assay: Inhibition of DAGLbeta (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 556.41, ALogP 6.42, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: YZMDTMVHQAUYGH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NCG7
Assay: Inhibition of DAGLbeta (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 571.52, ALogP 6.01, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: ITPZHTIFMDNXPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: GVVXAWYQJHOZKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.43, ALogP 4.65, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIKey: UXMZTVMTKYVXFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.38, ALogP 4.17, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: UBDKILMGVHORMH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.48, ALogP 5.06, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-c2nnc(SCCCN3CCOC(c4ccc(C(F)(F)F)cc4)C3)n2C)cc1
InChIKey: YSOFLAUQLXWHBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.58, ALogP 5.26, HBA 7, HBD 0, PSA 60.25, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: UOTFFOLRZJNLDZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.62, ALogP 3.7, HBA 8, HBD 1, PSA 103.34, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)cc1
InChIKey: RWOJEGLVFGCYFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 4.93, HBA 7, HBD 0, PSA 66.97, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: ODRXDASPVTXFDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 523.56, ALogP 4.29, HBA 7, HBD 1, PSA 86.27, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1
InChIKey: PMZOPKCHYGDQPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 529.59, ALogP 5.71, HBA 8, HBD 0, PSA 69.21, QED 0.21
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-n2cnnc2)cc1
InChIKey: IHKSAHBRVXUIPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.59, ALogP 4.64, HBA 9, HBD 0, PSA 73.89, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1nccs1
InChIKey: LSTIDGGQGHFYCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 4.51, HBA 8, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(F)cc3)C2)n1C
InChIKey: OENQQKMDIVNPMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.47, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: OEUUCWVHNBAMPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.52, ALogP 4.35, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WMFCPIPAGHYFMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.54, ALogP 4.74, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: YMRDVYNNWZFRFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.51, ALogP 4.49, HBA 8, HBD 0, PSA 69.21, QED 0.28
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ocnc4C)n3C)CCO2)cc1
InChIKey: HOXIFZKRDKLRKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: [3H]-Spiperone Binding Assay at hD3: [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 l/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol., 266:79-8.
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.55, ALogP 3.64, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(Br)cc3)C2)n1C
InChIKey: GIJMBCTXZDHLHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.42, ALogP 4.1, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccsc1
InChIKey: AGPVWRLINFFKSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 5.12, HBA 7, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: UBINCRXEPIVYFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 1.63, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CCOc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: LORUERPJRBTXGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: CTAVPIVBPKKPBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 1.51, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: LLKBHELQOUHBSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 1.94, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3ccncc3)CC2)c1C
InChIKey: PUFURIWRECAJCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 338.46, ALogP 2.25, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: VWYRKMWREYNOQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 6.79 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: JCCYAZCVHKZJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.156 nM (pChEMBL 9.8100004196167)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: XVBMPLSZRRHPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: HGNFLYMGOTXLPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 2.94, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1
InChIKey: LWYHAUSQQMAJRN-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NCG7
Assay: Inhibition of DAGLbeta (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.53, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
InChIKey: OCSXPYWYWXVJMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate incubated for 5 mins by LC-MS analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.57, ALogP 4.73, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: UJIVGLYKHVAGFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 531.46, ALogP 5.13, HBA 5, HBD 1, PSA 93.14, QED 0.36