lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1)CC(=O)O
InChIKey: BPAWOUFVRJDSSL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.4, ALogP 1.95, HBA 6, HBD 2, PSA 118.64, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: CRJQMEORPVANPY-WMMUWLFFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 88.23 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3819.39
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C(C)C)c4ccccc34)n2)c(OC)c1
InChIKey: TUPFDIJWABCYHK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.47, ALogP 5.44, HBA 6, HBD 1, PSA 61.2, QED 0.48
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: KGRWNLAIDPQUHR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 281.79, ALogP 1.32, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: UHNFAQWSYGYEMH-KRWDZBQOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.37, ALogP 3.51, HBA 5, HBD 1, PSA 87.39, QED 0.85
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPRHJCSDNBGNBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OMSJVRWLPCHCOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@H]2C(=O)O)cc1
InChIKey: PQHYNNTWXALAOX-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)ccn1.[Na+]
InChIKey: BLRVWFVOEVFOFX-CBMZZMQDSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.53, ALogP 5.43, HBA 5, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: AVAGBFBSLZEQQD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.59, ALogP 3.85, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn(Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)c(=O)c3ccccc23)cc1C
InChIKey: RGYHJKVFTDCTCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate by TMPD dye based colorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.46, ALogP 4.69, HBA 8, HBD 0, PSA 116.95, QED 0.28
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: QIZBWAFXECHGEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.5, ALogP 2.24, HBA 7, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): Nc1oncc1C1CCCCC1
InChIKey: SXLHTWVLJREFSB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 166.22, ALogP 2.3, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: OSZKNJNQGCOPFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)ccc2F)nc1Nc1cccc(CO)c1
InChIKey: ODPGTMKYDROGMV-PMACEKPBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.8, HBA 7, HBD 3, PSA 76.55, QED 0.54
Compound (SMILES): O=C1NC(SCc2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: KFYBSMYKWRRXHF-XKZIYDEJSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 5.82, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: DQVNMGBRDUEQIV-MOPGFXCFSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Radioligand Binding Assay: Radioligand binding assays using recombinant CHO cell membranes expressing human GlyT1: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 484.48, ALogP 3.73, HBA 6, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1
InChIKey: FDORYMUQVHPYCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.42, ALogP 4.65, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: IHDIDOKKHIJYNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 429.35, ALogP 5.05, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(C)=O)CC4)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: CKTDMNARPDVTDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 611.69, ALogP 6.02, HBA 5, HBD 1, PSA 107.34, QED 0.34
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCC3)n2)c1
InChIKey: LZROHNHBBXYUOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nccs3)c2)cc1
InChIKey: ZXJZALZEJVEFHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 5.66, HBA 6, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: SOAVEOJCKVRROO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 952.53, ALogP 8.17, HBA 15, HBD 6, PSA 224.38, QED 0.05
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GSJFMLWKQMYXGD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.38, ALogP 6.27, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-VNNZRSTGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: XNLCDPPTEOMPBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZUORIWBNCYXTEG-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 433.64, ALogP 3.16, HBA 5, HBD 2, PSA 43.43, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: VLYHLCQLLVPWJM-QHAWAJNXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.48, ALogP 2.91, HBA 4, HBD 1, PSA 94.99, QED 0.75
Compound (SMILES): COc1cc(-c2nc(CN3CCC(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: IROGUEMYXINLOZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 627.24, ALogP 7.16, HBA 10, HBD 2, PSA 109.34, QED 0.19
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: MTARPZNOQDLXRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 3686.19
Compound (SMILES): Cc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: SVNKZTMTLYOHMN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DINRAJUJWVTDNL-VLOLPVCOSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 574.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1141.35
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIKey: DLDAQFGQOAJOOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.84, ALogP 6.36, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=c1[nH]c2cnc3ccc(-c4cccnc4)cc3c2n1C1CCOCC1
InChIKey: JLXIBUDLTIZWFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 346.39, ALogP 3.29, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: NYQYIJOHBOZXCO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1
InChIKey: LNYAFSUULCKJLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 2.29, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
InChIKey: QDKOBTHTLKEGDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 340.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(F)cc2)cc1
InChIKey: DLMDCABCPGECOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1036.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccccc2)nn1C
InChIKey: BAQCJHZNIFESNU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 in human MOLP8 cells assessed as increase in caspase 3/7 activation
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 545.64, ALogP 7.32, HBA 5, HBD 2, PSA 89.37, QED 0.18
Compound (SMILES): Nc1nc(NCc2ccsc2)nc2sc(-c3ccco3)nc12
InChIKey: PQWDMDZIOAGQDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: QJAPGFVRABWMEX-DARPEHSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KATIERVVLFWBPD-NTMONLPWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1035.22
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: WKTKCHAHTCBUJE-QTDDQOEGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.7, ALogP 2.91, HBA 7, HBD 2, PSA 81.17, QED 0.58
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-RCUHSBBRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(Cc3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: LBZXHERSMUUNEG-UHSQPCAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.68, ALogP 3.82, HBA 6, HBD 1, PSA 47.53, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(NC3=CC(=O)c4ncccc4C3=O)cc2)CC1
InChIKey: YUXUZSKTTBNYAH-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human HeLaS3 cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.41, ALogP 2.21, HBA 6, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)C1
InChIKey: MOYOUBMGSIHZJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using histone as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 4.13, HBA 5, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1C[n+]1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1.[Br-]
InChIKey: AZKLKDTVZOFMDJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 373.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 655.94, ALogP 6.6, HBA 7, HBD 0, PSA 92.01, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: YQYKQJHEHMVZCD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.4, ALogP 5.54, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: DSULJAVTIQEPAU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 577.63, ALogP 4.82, HBA 7, HBD 2, PSA 102.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-PLXFJCCSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IIKGGMPNYXAPAR-ZLPAWPGGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3497.89
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: COOBXIXWQNJTLS-NVTXHAGTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 51.72 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3750.28
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cccc3n2)cc1
InChIKey: PHFCELLDNIZFRA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.56, ALogP 6.46, HBA 3, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: VHIWZVSGPLFUFF-DDEWUIHTSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 15740 nM (pChEMBL 4.800000190734863)
Descriptors: MW 995.23, ALogP -2.83, HBA 13, HBD 12, PSA 385.54, QED 0.03
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: SFCWTQYOYQEKNO-OKASIGMFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.68, ALogP 7.29, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)c(CC=C(C)C)c2O1
InChIKey: KVQIUXZAWIOQHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.57, ALogP 7.93, HBA 4, HBD 2, PSA 62.83, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cccc3n2)cc1
InChIKey: SQRYXCCCFWXTFF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.57, ALogP 6.23, HBA 4, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)c(OC(C)C)c2)c(Cl)c1Cl
InChIKey: TVWSYOBAZIYBJR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.27, ALogP 3.48, HBA 4, HBD 4, PSA 120.52, QED 0.54
Compound (SMILES): Cn1nc2c(c1Cc1ccccc1)c(=O)oc1ccccc12
InChIKey: LHDZZHTYWHMBCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@]32C(=O)OC)cc1
InChIKey: VTIMBDAHWSFYIR-JRTCFLHBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 444.96, ALogP 4.75, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): COC(=O)c1c(Nc2ccc3ccccc3c2)c2nccnc2n(O)c1=O
InChIKey: OBEOVQSCULJUBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.35, ALogP 2.71, HBA 8, HBD 2, PSA 106.34, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DEUWCHLOHKQMJS-CLCOLTQESA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.05, ALogP 6.42, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1
InChIKey: LTJRZRNWJPPHRZ-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.81, ALogP 4.24, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c(=O)n1O
InChIKey: HUDPOCQTKSTBFV-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.59, HBA 4, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)C1
InChIKey: JDALEHPCRNASDD-QHBMQOOESA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 514.58, ALogP 2.81, HBA 7, HBD 2, PSA 134.18, QED 0.63
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2-c2ccccc2)cc1
InChIKey: UUAHJUJREZDEMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 6.83, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): NC(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: UHUGFQOKNTWXJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.86, ALogP 4.39, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: IIBZKDYAYJSSGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.73, ALogP 4.34, HBA 9, HBD 1, PSA 78.26, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccc(I)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: MXEWTOYEQGPYRB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.32, ALogP 4.81, HBA 5, HBD 1, PSA 60.45, QED 0.53
Compound (SMILES): COc1ccc(C(O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
InChIKey: TZHCBZUVWUYUEY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.53, ALogP 4.28, HBA 5, HBD 1, PSA 51.16, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1
InChIKey: RARBVIQKTJHSIQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.87, HBA 6, HBD 0, PSA 64.8, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)c1cnccn1
InChIKey: RJIOWNNFOHEDRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 500 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 2.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
InChIKey: IRKMSULWLDLTIK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced ISG56 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.47, ALogP 3.92, HBA 6, HBD 3, PSA 117.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1
InChIKey: ZCHMHZZYJDWHDR-KVSWJAHQSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.99, ALogP 4.08, HBA 6, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): Fc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: DAIHDXXKJSBPCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 366.44, ALogP 4.49, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: ADFNWMJLDNOFFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.54, ALogP 4.41, HBA 6, HBD 1, PSA 96.26, QED 0.57
Compound (SMILES): CC(=O)N1CCC(C[C@@H](c2nc3ccc(C)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: YRAHTSRDDAIPJZ-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 565.67, ALogP 5.83, HBA 6, HBD 0, PSA 87.98, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIKey: BRIZTGRFTOEGGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.7, ALogP 5.03, HBA 10, HBD 3, PSA 112.47, QED 0.23
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SRVUVRQOGYUYEH-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.58, ALogP 3.48, HBA 4, HBD 2, PSA 40.19, QED 0.82