lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VZSLDWKNYXFVNT-JYBHGSPCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1Cl
InChIKey: NPOJMGQPZAJVDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 322.24, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1cn(C)cn1)CC2
InChIKey: QGBWCWQKOWOFMK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 412.88, ALogP 2.91, HBA 7, HBD 0, PSA 86.03, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(CN3CCNCC3)cccc21
InChIKey: URWFTQOKDRKKAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.46, ALogP 2.28, HBA 5, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1NCC2CCC(=O)OC
InChIKey: UXKSWSRHKZPWJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
InChIKey: OTGQTQBPQCRNRG-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Binding affinity to complement factor D (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.17, QED 0.34
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
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
InChIKey: ZLTWSKRUWSCNKB-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 687.8, ALogP -0.6, HBA 8, HBD 10, PSA 253.65, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HDVCLPMRJWHUAA-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.39, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2
InChIKey: CCPSKGNIXBUQQY-UPVQGACJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccccc1F
InChIKey: XCWKQRAFROWWIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: AlphaScreen Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 434.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1
InChIKey: BKUISYCLLXCBJV-CQSZACIVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.47, ALogP 3.38, HBA 6, HBD 4, PSA 125.05, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZFLJBXISNFUYBH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D-adrenoceptor expressed in CHO cell membranes measured after 30 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: MGQQKSSUXHKDSK-DLUCIBEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc3cnn(C)c3c1)C2=O
InChIKey: NEESGQXVXUXADB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 479.5, ALogP 3.12, HBA 8, HBD 0, PSA 99.32, QED 0.36
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: YMNOJCVLDDTECB-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 861.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 301.17, ALogP 2.23, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-GEPVFLLWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): O=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIKey: IFEJLMHZNQJGQU-SZXUFNIVSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  1219 nM (pChEMBL 5.914000034332275)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIKey: ZSTCZWJCLIRCOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O
InChIKey: ABBADGFSRBWENF-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 305.17, ALogP 3.88, HBA 3, HBD 1, PSA 67.81, QED 0.8
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 expressed in mouse BAF3 cells assessed as reduction in tyrphostin activity incubated for 2 hrs followed by FLT3 ligand stimulation by immunoblot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
InChIKey: XNKCCCKFOQNXKV-ZRSCBOBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 651.79, ALogP 1.86, HBA 12, HBD 2, PSA 126.77, QED 0.13
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: JGLGOAQPUQITLD-OGAOHHHESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: KVBPUONUZZVJFQ-ISLYRVAYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: inhibition of P2Y1R (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21
InChIKey: AIQMLBKBQCVDEY-OZRXBMAMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZSLDWKNYXFVNT-SOAFEQHCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCOC(c1ccc(Cl)cc1)C1CNC1
InChIKey: FWXVMQKDWPKVIN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 225.72, ALogP 2.64, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COC(c1ccc(Cl)c(Cl)c1)C1CNC1
InChIKey: QXCPNTPGHVWJSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 246.14, ALogP 2.9, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1
InChIKey: RHIUMSWZYGXPFR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1
InChIKey: NCKCPBMYSKVDRC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 273.76, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1Cl
InChIKey: AUFQHHZWHFPPAA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 308.21, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(COC(c2ccccc2)C2CNC2)cc1
InChIKey: CBNMGJGDVBRKGG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.35, ALogP 3.16, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(c1ccc(Cl)c(Cl)c1)C1CNC1
InChIKey: BTTOTVJMLUUAJV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 260.16, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ILCAUUDUYRCCKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.69, ALogP 3.43, HBA 7, HBD 3, PSA 110.85, QED 0.16
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VZSLDWKNYXFVNT-JYBHGSPCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1Cl
InChIKey: NPOJMGQPZAJVDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NE transporter binding assay for evaluating binding of the compound to the norepinephrine transporter was carried out using human recombinant norepinephrine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in MDCK cells and radioisotope [3H]Nisoxetine (PerkinElmer).That is, the test drug, 6 nM [3H]Nisoxetine, norepinephrine transporter membrane (11 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 60 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.24, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1NCC2CCC(=O)OC
InChIKey: UXKSWSRHKZPWJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29050.3 nM (pChEMBL 4.539999961853027)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA)
Measurement: IC50 = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
InChIKey: OTGQTQBPQCRNRG-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human serum C1s-mediated lysis of rabbit Ab-sensitized sheep erythrocytes after 60 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.17, QED 0.34
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HDVCLPMRJWHUAA-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 323.39, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccccc1F
InChIKey: XCWKQRAFROWWIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZFLJBXISNFUYBH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A-adrenoceptor expressed in CHO cell membranes measured after 30 mins
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: YMNOJCVLDDTECB-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.17, ALogP 2.23, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): O=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIKey: IFEJLMHZNQJGQU-SZXUFNIVSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIKey: ZSTCZWJCLIRCOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as relaxation of carbachol-induced tissue contraction
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O
InChIKey: ABBADGFSRBWENF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 70.75 nM (pChEMBL 7.150000095367432)
Descriptors: MW 305.17, ALogP 3.88, HBA 3, HBD 1, PSA 67.81, QED 0.8
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT in human M-07e cells assessed as reduction in tyrphostin activity incubated for 2 hrs followed by KIT ligand stimulation by immunoblotting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZSLDWKNYXFVNT-SOAFEQHCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCOC(c1ccc(Cl)cc1)C1CNC1
InChIKey: FWXVMQKDWPKVIN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 225.72, ALogP 2.64, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1
InChIKey: RHIUMSWZYGXPFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1
InChIKey: NCKCPBMYSKVDRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 273.76, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1Cl
InChIKey: AUFQHHZWHFPPAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.21, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(COC(c2ccccc2)C2CNC2)cc1
InChIKey: CBNMGJGDVBRKGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 253.35, ALogP 3.16, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VZSLDWKNYXFVNT-JYBHGSPCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32