lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity against delta opioid receptor of mouse vas deferens assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 7741.05 nM (pChEMBL 5.110000133514404)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 = 2478.9 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MLIJDZYVRSRDJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.61, ALogP 5.21, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: VLNBTEQPYIXIMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.62, ALogP 5.35, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OKSPDBSTEZCWNM-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 475.59, ALogP 4.97, HBA 7, HBD 2, PSA 87.41, QED 0.19
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
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 = 13000 nM (pChEMBL 4.889999866485596)
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 subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by Fura-2AM assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-1 dye uptake assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 2293.19 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: Chemokine receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q9MYJ9
Assay: Displacement of [125I]MIP-1alpha from CCR1 in rabbit PBMCs incubated for 60 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 60 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: CRDPGPNGVQWYOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.47, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human PDE8A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 DE3 Rosetta2 pLysS cells assessed as dissociation constant at 200 to 250 uM by by isothermal titration calorimetry
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.59, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A by Cerep protocol based assay
Measurement: Ki = 5629 nM (pChEMBL 5.25)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A by Cerep protocol based assay
Measurement: Ki = 4987 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D by Cerep protocol based assay
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3861.89 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4200.38 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
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 = 20 nM (pChEMBL 7.699999809265137)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-1 dye uptake assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Displacement of [125I]MIP-1alpha from CCR1 in mouse WEHI 274.1 cells incubated for 60 mins
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]pCl-DPDPE from human delta opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant by ratio ligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 using FAM-cGMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity at wild type recombinant NT-495 labelled GAA incubated for 15 mins by microscale thermophoresis assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki = 5962 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1301.66 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 6014.75 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human prostanoid EP3 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced calcium flux after 60 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in 1321N1 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4R expressed in HEK293 cells preincubated for 2 mins followed by ATP addition and measured after 4 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: SPA  with human PDE10A
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in HT1080 cells by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) assessed as increase in beta-arrestin 2 recruitment
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 186.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 2793 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse vas deferns MOP
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 6767.79 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22