lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: ZOEPMNJUXPITLU-HDOHGRBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.94, ALogP 5.55, HBA 6, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(OC)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YXJHASQNMKYCLV-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.52, ALogP 5.04, HBA 7, HBD 0, PSA 61.11, QED 0.51
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-TXWZOQMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(=O)/C=C1\CN2CCC1CC2
InChIKey: XVFBZAKFUWQJMY-UXBLZVDNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to human alpha4beta2 nAChR expressed in xenopus oocyte
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 165.24, ALogP 1.23, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Cc2ccccc2)C1=O
InChIKey: RRXFQOUHQNJQEP-PPPUBMIESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.86, HBA 2, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O
InChIKey: DMNLFRCMZMUIPA-VOMIJIAVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2/C(=C/c2ccccc2)C1=O
InChIKey: NMPLHAVBAITUOM-XLDWAWRWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.34, ALogP 3.07, HBA 2, HBD 1, PSA 43.09, QED 0.63
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-PPHPATTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](F)C1=O
InChIKey: OVQILRLWNYQIIA-IYPAPVHQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 193.22, ALogP 1.54, HBA 2, HBD 1, PSA 43.09, QED 0.63
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIKey: DGGMLBMTMITBEG-AKXYIILFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.42, ALogP 3.5, HBA 3, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-NBLXOJGSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-KPVRICSOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](CCc2ccccc2)C1=O
InChIKey: RGGSCSHXHABPHO-APTPAJQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 279.38, ALogP 3.25, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCc2ccccc2)C1=O
InChIKey: RGGSCSHXHABPHO-URBRKQAFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 3.25, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
InChIKey: IRROUJPHZPIWBN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 catalytic domain endopeptidase activity assessed as release of fluorescent AMC from SUMO-1-AMC preincubated for 10 mins before substrate addition by fluorescence assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 403.48, ALogP 5.14, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): COC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
InChIKey: QZAVBGJBMLGHFD-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 catalytic domain endopeptidase activity assessed as release of fluorescent AMC from SUMO-1-AMC preincubated for 10 mins before substrate addition by fluorescence assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 4.75, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells by isothermal titration calorimetry
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-PLNGDYQASA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells by isothermal titration calorimetry
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C
InChIKey: FBFZQTVPMLIDPV-UHFFFAOYSA-N
Target: Krueppel-like factor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13118
Assay: Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 362.43, ALogP 2.99, HBA 7, HBD 3, PSA 103.28, QED 0.29
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCN[C@@H](C)C3)c2c1
InChIKey: VCXYNCMJNQVUAA-NSHDSACASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.42, ALogP 2.53, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1nccc(Cc2c3cc(OC(F)(F)F)cc(C)c3nc3[nH]nc(C)c23)n1
InChIKey: JTCKWHZJYLGVTR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.36, ALogP 4.02, HBA 6, HBD 1, PSA 85.81, QED 0.55
Compound (SMILES): CC(C)(C)c1nnc2c(C(=O)NCCc3nc4ccccc4s3)cc(Br)cn12
InChIKey: SKVMIEWBMMKVNQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 458.39, ALogP 4.37, HBA 6, HBD 1, PSA 72.18, QED 0.49
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)cn2nc(C3CC3)nc12
InChIKey: XUXVLVPJLSBZEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.29, ALogP 3.22, HBA 5, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CC(C)(C)c1nnc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cc(-c3ccc(O)cc3)cn12
InChIKey: AZXSPZIXFIUEIE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 4.64, HBA 6, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): COc1cncc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: ZFQXLKKBQDHFRN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 3.19, HBA 6, HBD 0, PSA 58.4, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncc(-n4ccc5ccccc54)c3)nc(C)n1CC2
InChIKey: UIPMLUMXEACAEX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 5.44, HBA 6, HBD 0, PSA 54.1, QED 0.38
Compound (SMILES): c1ccc(-c2c[nH]c(CCc3cnc4ccccc4n3)n2)cc1
InChIKey: HMXBVTKCTWFFHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 300.37, ALogP 3.81, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=c1[nH]c(CCc2nc(-c3ccsc3)c[nH]2)nc2ccccc12
InChIKey: CRCXDLVRIITMQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 322.39, ALogP 3.16, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): Cn1c(CCc2ccc3ncccc3n2)nc2c3cccnc3ccc21
InChIKey: AHWABUMXYAQNGX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.4, ALogP 3.85, HBA 5, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): COc1cn(-c2ccccc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: JBXPBSYUHPMEHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A expressed in SF21 cells using [3H]cGMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 362.36, ALogP 3.23, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): COc1cn(-c2ccc(N3CC(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: NHGUCDQJCLZXHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A expressed in SF21 cells using [3H]cGMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 453.42, ALogP 3.69, HBA 7, HBD 0, PSA 65.18, QED 0.46
Compound (SMILES): COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2cccc(Cl)c2)c1=O
InChIKey: VXQLWZYFOZUKMA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A expressed in SF21 cells using [3H]cGMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.87, ALogP 4.07, HBA 8, HBD 0, PSA 79.76, QED 0.39
Compound (SMILES): CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIKey: AHRMUGFBTQOUNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 344.42, ALogP 3.22, HBA 5, HBD 2, PSA 83.86, QED 0.84
Compound (SMILES): CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIKey: FXVJITQJGQEANW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.42, ALogP 3.22, HBA 5, HBD 2, PSA 83.86, QED 0.84
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)C(c2ccccc2)=N1
InChIKey: QCKWDUXMUOHHDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 326.4, ALogP 3.78, HBA 4, HBD 1, PSA 63.63, QED 0.8
Compound (SMILES): CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: ZDXVBHMGBXHWOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 292.39, ALogP 3.39, HBA 4, HBD 1, PSA 63.63, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1
InChIKey: BEYGOLPVUQKUTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 293.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.97, QED 0.94
Compound (SMILES): CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: GGFQOAKBKNUHNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 264.33, ALogP 2.75, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: JBCUFKPVMAMCAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 355.45, ALogP 3.81, HBA 5, HBD 1, PSA 76.52, QED 0.77
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1
InChIKey: SFBOKXSMKXLXQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.47, ALogP 3.82, HBA 6, HBD 1, PSA 85.75, QED 0.72
Compound (SMILES): CC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: TVFLMALGICYVSV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.4, ALogP 3.78, HBA 4, HBD 1, PSA 63.63, QED 0.8
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(C)C(N)=N3)c2)c1
InChIKey: JGYNJPZQUBJSBG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.43, ALogP 3.79, HBA 5, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: PXUUVOWXCHBBOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 344.39, ALogP 3.92, HBA 4, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: UMLMJLPXSRDUHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 357.42, ALogP 3.19, HBA 6, HBD 1, PSA 85.75, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: PHOHQSLNKFJNQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.43, ALogP 3.79, HBA 5, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: GWWAWENWSRQRAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 371.44, ALogP 3.49, HBA 6, HBD 1, PSA 85.75, QED 0.76
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-QHCPKHFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1
InChIKey: KQOKXSWNRISXBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 422.53, ALogP 4.78, HBA 5, HBD 1, PSA 72.86, QED 0.62
Compound (SMILES): CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: JZSBGJKGAXFRFW-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 341.42, ALogP 3.37, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N
InChIKey: BASHYZBACCLMHK-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.82, ALogP 3.8, HBA 4, HBD 1, PSA 63.63, QED 0.93
Compound (SMILES): CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N
InChIKey: LQZWYEXWILDROH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 332.45, ALogP 4.31, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1
InChIKey: INFFTYDAVRHZHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.46, ALogP 3.77, HBA 5, HBD 1, PSA 69.2, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: YPIBLSYFISDICP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 80.28, QED 0.85
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: TWHSRVVFCICXII-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.42, ALogP 3.51, HBA 4, HBD 1, PSA 63.63, QED 0.88
Compound (SMILES): C[C@@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-AWEZNQCLSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(F)c2)C1
InChIKey: YNMBLAQBTDEPTA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.46, ALogP 2.31, HBA 8, HBD 1, PSA 109.06, QED 0.65
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(Cl)c2)C1
InChIKey: LQTMIIHZFHLYPP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.92, ALogP 2.82, HBA 8, HBD 1, PSA 109.06, QED 0.63
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1
InChIKey: DNRDSQSNTVMZSL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.46, ALogP 2.31, HBA 8, HBD 1, PSA 109.06, QED 0.65
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-GFCCVEGCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1
InChIKey: HJXAXXUTIBEZHT-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 365.44, ALogP 2.19, HBA 7, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: KKFKLLKJGDFZBA-CQSZACIVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: FHBANDDJQJAZOQ-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.46, ALogP 2.3, HBA 7, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)cc2)C1
InChIKey: XYRJHICAYZEKEV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.45, ALogP 2.43, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)ccc2F)C1
InChIKey: RHTSHCDACPEVIL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.44, ALogP 2.57, HBA 7, HBD 1, PSA 85.27, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: CJRFPYRTUCUEQI-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: CJRFPYRTUCUEQI-ICWQIYEDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: KVWMHWJBYNASMC-IZTVGRIKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 630.71, ALogP -0.71, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: XERCILUAUFHEFR-XOOUMMMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 658.76, ALogP 0.07, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: QCLHZONUTQHUOD-XZPLZKNLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: QCLHZONUTQHUOD-VTXLNBTNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: VJIZFHDDLLOXMB-UIPQRRKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 698.83, ALogP 1, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCNCC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: FLOLLEJUJLEBHA-PGKQERGFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 699.81, ALogP -0.58, HBA 8, HBD 10, PSA 239.66, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCN(C(=N)N)CC2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: WWPCRDDECGQCSV-PGKQERGFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 741.85, ALogP -0.98, HBA 8, HBD 11, PSA 280.74, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: AHIBDGUAPIVODQ-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 687.8, ALogP -0.6, HBA 8, HBD 10, PSA 253.65, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: RJCUBCIUDKCEMM-JGEPAZAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 720.83, ALogP 0.91, HBA 7, HBD 9, PSA 227.63, QED 0.06
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O
InChIKey: NRGBWBGUOGGUIL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.42, ALogP 5.18, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): COC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: JKABVPJZJAQCKL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 241.25, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: USSSANRHRXBTLY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: KGVCOYMLGBNCDW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 5.27, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: NVOWNIGGPNJGNW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: CBWFJPNFHCSVKP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.79, ALogP 5.92, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)N1c2ccccc2Oc2ccccc21
InChIKey: AWKSQZJAWHAAQC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.34, ALogP 5.18, HBA 5, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): COc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: MQUOVBBGSVJMLW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 347.37, ALogP 5.28, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(OCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: JULZTAOMSNGTFU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 331.37, ALogP 5.31, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(SCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: SPCQITGBSXIJTA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 6.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Clc1c2ccccc2nc2ccccc12
InChIKey: BPXINCHFOLVVSG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.67, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): O=C(c1ccccc1)n1c2ccccc2c(=O)c2ccccc21
InChIKey: JSCWWRYOWJWQIC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 299.33, ALogP 3.84, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): CCN(CC)C(=O)n1c2ccccc2c(=O)c2ccccc21
InChIKey: DRDBQTMAQZKVRA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 294.35, ALogP 3.46, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1
InChIKey: BVTPLBHYWFRLMF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 299.37, ALogP 4.51, HBA 2, HBD 0, PSA 22, QED 0.5