lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCC(OC)OC)c2c1
InChIKey: YLXOIVVLOFESKD-UHFFFAOYSA-N
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.61, ALogP 3.39, HBA 7, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(S)=Nc1ccccc1C
InChIKey: GNNWSKYSBOQOOX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.54, ALogP 3.96, HBA 6, HBD 1, PSA 67.91, QED 0.29
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc2ccccc2c1
InChIKey: JRMJASIIIJVELQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIKey: CMIORGRBGIZEFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.88, ALogP 3.03, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)o2)cc1
InChIKey: XIEFXNUAGJCARS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.26, ALogP 3.27, HBA 2, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: WHOALMSTRMKUNK-XSFVSMFZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.57, ALogP 2.35, HBA 8, HBD 1, PSA 138.63, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: ZBYADHWATHKNFT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12
InChIKey: INCKOMOUIOGUJF-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.37, ALogP 2.74, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)Nc2ccc(C)cc2C)c(C)c1
InChIKey: QZOHMGLHJDZRBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.52, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6028 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-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 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 186.59, ALogP 1.67, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-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 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ZPDHNNMTUGUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 425.55, ALogP 4.74, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ORFVLZDPZCEXSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 185.61, ALogP 1.07, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): O=C1CSC(NN=C2CCCC2)=N1
InChIKey: JNYICZVILLPPLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.26, ALogP 1.14, HBA 4, HBD 1, PSA 53.82, QED 0.64
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1.[Cl-]
InChIKey: FFNDMZIBVDSQFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QPNNHESIIGBWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 0, PSA 65.37, QED 0.37
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: YBFSRNJNJQVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 447.5, ALogP 4.63, HBA 5, HBD 0, PSA 65.37, QED 0.52
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: DGMUMHVDDMYXBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 461.53, ALogP 5.02, HBA 5, HBD 0, PSA 65.37, QED 0.35
Compound (SMILES): COCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ZXYALMVKRJSFTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 243.69, ALogP 1.35, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): NC1=N/C(=C\c2ccc(O)c(O)c2)C(=O)N1
InChIKey: IBUXMZQNAQOLQY-UTCJRWHESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 219.2, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.39
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OC(C)C)c2C)cc1
InChIKey: DIAXEKVKEMBQHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 441.55, ALogP 4.36, HBA 6, HBD 0, PSA 74.6, QED 0.51
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: XJTVFCPDXSOSDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.58, ALogP 4.75, HBA 6, HBD 0, PSA 74.6, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: OGQTZGPSYPTJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: LJDGSNSMSUKBRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 405.42, ALogP 3.76, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: BQOVQGSBHRLTFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.27, ALogP 2.67, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 316.26, ALogP 1.85, HBA 6, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: GKKGNVILYJJBKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 399.47, ALogP 3.49, HBA 5, HBD 1, PSA 85.6, QED 0.69
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
InChIKey: SJBMXOXUSWRUJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.53, ALogP 3.35, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
InChIKey: COLMVFWKLOZOOP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)c1
InChIKey: CIUYISXIYCGRIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1
InChIKey: DDXSWRNQMBOYNX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase-activity of human erythrocytes CA2 by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.24
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 4.19, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): O=S(=O)(NCCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: HFBYNEWDVVKUEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 487.88, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: SCIFUGGHOXNSJC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.51, ALogP 3.01, HBA 4, HBD 5, PSA 125.35, QED 0.4
Compound (SMILES): O=C1NC2CNCCN2c2ccccc21
InChIKey: ZBZSDZXMFOCFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 1936 nM (pChEMBL 5.710000038146973)
Descriptors: MW 203.25, ALogP 0.17, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 705 nM (pChEMBL 6.1519999504089355)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1cccc2c1N1CCNCC1NC2=O
InChIKey: RDKUQQKQJMPPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C1NC2CNCCN2c2ccc(Cl)cc21
InChIKey: CWJOBEOKOYQOQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21
InChIKey: CPBBZDMJHAFAHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.24, ALogP 1.18, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NC2CNCCN2c2c(Cl)cccc21
InChIKey: JWBQIOLFSHCCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOWBUOOHZBNNQZ-SONRMIBWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.46, ALogP 0.51, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: HSHFSMZZWDOMPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1
InChIKey: VWSJEDVSDWDFCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.86, ALogP 5.37, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: LKBHTUWEPYNFEX-SQIBXOBRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 0.84, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCCc1ccccc1
InChIKey: BZUNQYCTNHWATL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: AMYLYHGYASWELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.46, ALogP 1.25, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AWTFOQMQANRSHW-WRJHFWDFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 1.09, HBA 11, HBD 5, PSA 160.16, QED 0.25
Compound (SMILES): CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: XOACQTOEVJGFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.59, ALogP 5.67, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: QIZFGKHZAGUMOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.62, ALogP 6.95, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 4.18, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFOFIXPTTUABPS-CSGUBPAMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.67, ALogP 2.42, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: BHLNXDOZTJNVFB-KKXYHZGYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 513.65, ALogP 1.86, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CEIXOLCMCOWYMV-MDULWEFBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 609.74, ALogP 3.02, HBA 11, HBD 5, PSA 155.04, QED 0.14
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEBIBTRFVZVYQI-QEJHQWKJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 595.71, ALogP 3.01, HBA 10, HBD 6, PSA 165.9, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PHSGUWPJLURZKC-XPZSDMQCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 649.8, ALogP 4.06, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: CBCHGIXGPCYRNF-USMNODJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 663.83, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AYBJHLYAHKWZEU-BPJRBCGYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.71, ALogP 3.21, HBA 12, HBD 4, PSA 143.76, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
InChIKey: NCSZDLWKVPXZCB-AWAHEQQVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 2.14, HBA 13, HBD 5, PSA 163.99, QED 0.17
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC
InChIKey: OKHVXBABEFQOCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): CCc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: YABLRALLVGHPFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): Fc1ccccc1-c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: ATCMRGMIYIPJQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.39, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.72