lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)nnc1-c1ccncc1
InChIKey: UETOVQNLRXPBOW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 520.57, ALogP 4.12, HBA 10, HBD 2, PSA 133.4, QED 0.22
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(F)c4)o3)ccc21
InChIKey: HDLUYBFPWRIPPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.51, ALogP 5.73, HBA 6, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): CN(C)/C=C/c1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccccc1
InChIKey: FHSALPVEMLZVON-ZHACJKMWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.35, ALogP 3.78, HBA 5, HBD 1, PSA 71.54, QED 0.59
Compound (SMILES): CCCCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1
InChIKey: USDKDUDKUXADFB-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 338.45, ALogP 4.73, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CSc1nnc(-c2sccc2OCc2ccccc2)n1C
InChIKey: DFYSZSPQYOIVAT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2708.21 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.44, ALogP 3.84, HBA 6, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): Oc1nc(CSc2nc3ccccc3s2)nc2ccccc12
InChIKey: NBJKIJVFGMXICQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.42, ALogP 4.24, HBA 6, HBD 1, PSA 58.9, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: LDZFYUYLCDXWRK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8070 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccccc2)cc1
InChIKey: AXIYCFYPYAVROC-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 316.38, ALogP 2.86, HBA 5, HBD 2, PSA 71.41, QED 0.38
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12
InChIKey: YECRMDXCCWJQRQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 5.43, HBA 5, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SUHLNUCJAAQWEM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.42, ALogP 4.1, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccc(Br)cc12)c1ccccn1
InChIKey: BROSBLVGBJDOOB-YRNVUSSQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.18, ALogP 4.39, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1
InChIKey: TZQYCHJMTHOIRS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7889 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 2.24, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC
InChIKey: RGKIGGMLVGZROO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.62, ALogP 3.87, HBA 8, HBD 1, PSA 103.51, QED 0.34
Compound (SMILES): COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1
InChIKey: NTMSGSHPCMREQO-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 449.55, ALogP 2.87, HBA 7, HBD 1, PSA 87.66, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIKey: SPGRBNPMEJKKSO-BJMVGYQFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: BPSVRTPLRKLEPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.59, ALogP 1.83, HBA 6, HBD 1, PSA 94.09, QED 0.62
Compound (SMILES): CC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIKey: PUZPKAHOGCSTPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.35, ALogP 3.1, HBA 4, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): ON=C1C=CC(=NO)C=C1
InChIKey: LNHURPJLTHSVMU-SFECMWDFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 138.13, ALogP 0.77, HBA 4, HBD 2, PSA 65.18, QED 0.29
Compound (SMILES): CCC1(COC(=O)Nc2cccc(Cl)c2)COC1
InChIKey: YJNGARDBBDSJCP-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.73, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1
InChIKey: WUTTVWVSFZNBJA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 272.3, ALogP 2.12, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: VARKHAYNNKBIKH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1
InChIKey: FDZVUOCOEGXCBN-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 446.98, ALogP 3.89, HBA 5, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CC1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: YGOKXPYSMYEJLK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 291.78, ALogP 3.62, HBA 4, HBD 0, PSA 42.16, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: TVNNZYVGXKYICJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CC1CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIKey: YOQXJJARPAWPJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 2.06, HBA 4, HBD 0, PSA 76.59, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2
InChIKey: YYUWGYKGKYKEOC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.37, ALogP 3.52, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(O)CCCCCNc1nc(S)nc2ccccc12
InChIKey: NZBUJVXYUXGCSD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.38, ALogP 2.98, HBA 5, HBD 3, PSA 75.11, QED 0.42
Compound (SMILES): CNc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1NC
InChIKey: QJPYARHRMNJIKM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 > 29901 nM (pChEMBL 4.52400016784668)
Descriptors: MW 278.23, ALogP 1.53, HBA 8, HBD 2, PSA 136.12, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: GNOYWNPXCOXMSO-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.53, ALogP 4.15, HBA 9, HBD 1, PSA 140.31, QED 0.4
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccco4)n23)cc1
InChIKey: LEHKXNADNISRFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.49, ALogP 3.77, HBA 7, HBD 1, PSA 72.43, QED 0.51
Compound (SMILES): NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: RJHHUJJBHILXQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.76, ALogP 1.31, HBA 5, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCN(c2ccccc2)CC1
InChIKey: RIGDAINVCIEPLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.53, ALogP 3.8, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CCCc1nnc(Nc2c3ccccc3nc3ccccc23)s1
InChIKey: NNPZQUUICWETQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.42, ALogP 4.94, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2
InChIKey: XLCPGMKKSHOZDE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.37, ALogP 1.09, HBA 6, HBD 1, PSA 98.08, QED 0.84
Compound (SMILES): C=CCn1c(S)nnc1Cc1cccc2ccccc12
InChIKey: OPLXIHRJLATBRU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.38, ALogP 3.5, HBA 4, HBD 1, PSA 30.71, QED 0.59
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCc1ccc(Cl)cc1
InChIKey: NVAVJMPQPXAMKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.71, ALogP 1.4, HBA 5, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: SIMMUQMQHVBTMD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.35, ALogP 2.64, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): Cc1ccc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12
InChIKey: HGIYRZXALMDXGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.6, ALogP 5.32, HBA 7, HBD 1, PSA 79.96, QED 0.42
Compound (SMILES): O=C(CCN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: XIKNWFBGGMUHCM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.36, ALogP 3.36, HBA 4, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1
InChIKey: KZBRCQVQYZVOAM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4248 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.77, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): Cc1cc(OC(=O)c2c(Cl)cccc2Cl)nc(C)n1
InChIKey: OVGLOOWIWKGSPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.14, ALogP 3.62, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIKey: MDBYYDHCBFOTMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.84, ALogP 5.73, HBA 4, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): CC1=NCC(C)c2c1[nH]c1ccccc21
InChIKey: YYCFDQPFRZCFDU-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.27, ALogP 3.09, HBA 1, HBD 1, PSA 28.15, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MFGAZEXFQHHYLA-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.4, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIKey: CIUAYBIEAADSFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 2, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2O)cc1C
InChIKey: CFNMAVLTANNOAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.42, ALogP 1.43, HBA 5, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
InChIKey: MDWAVLNAZVXCPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ICIJSHMTDYBRSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.59, ALogP 2.66, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1
InChIKey: MJUFUFCODGSLDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.53, ALogP 0.91, HBA 10, HBD 0, PSA 94.6, QED 0.55
Compound (SMILES): O=C(c1cccnc1)C1Cc2ccccc2C1=O
InChIKey: OIRQRFHZNILPAA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 237.26, ALogP 2.32, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIKey: NNGCBYKACOXOTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3F)sc2n1
InChIKey: KKIYVNFPEVHFBC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.37, ALogP 3.89, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(NC(=S)NCCSc1ccccc1)c1cccnc1
InChIKey: AYOSVLCQRFADEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.44, ALogP 2.48, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1
InChIKey: PELFHXGDUZRKCG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.16, ALogP 3.81, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2cc(C)cc(C)c2)cc1
InChIKey: DDRFAYPMWRMIPL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.37, ALogP 5.12, HBA 4, HBD 1, PSA 62.63, QED 0.68
Compound (SMILES): Cc1occc1-c1[nH]nc(-c2nc3ccccc3[nH]2)c1-c1ccccc1
InChIKey: YNZNYANLYGZNRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 5.19, HBA 3, HBD 2, PSA 70.5, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1)N1CCOCC1
InChIKey: BBEBKAGLYIMBCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.95, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): C=CCc1c(C)nc(S)c(C#N)c1C
InChIKey: DTAKRPFXUUWVDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.3, ALogP 2.59, HBA 3, HBD 1, PSA 36.68, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: RBWUSPJCTRYZMD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.96, ALogP 4.96, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCCCN=C(S)Nc1ccc(OC)nc1
InChIKey: HVVLNYAJPTYWAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.34, ALogP 2.59, HBA 3, HBD 2, PSA 46.51, QED 0.36
Compound (SMILES): COc1cccc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)c1OC
InChIKey: WEATYAOATRTUFF-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 387.44, ALogP 1.3, HBA 6, HBD 2, PSA 93.04, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1OCC#N
InChIKey: REKDZVPMPMRJAU-FNORWQNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.38, ALogP 1.39, HBA 7, HBD 2, PSA 126.75, QED 0.52
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)Cc1ccc(Cl)cc1
InChIKey: JRAVPLQYAXCMRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.8, ALogP 3.83, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)cc4)n3n2)o1
InChIKey: ZJEZPISRXJFJMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.43, ALogP 3.47, HBA 9, HBD 0, PSA 91.75, QED 0.36
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: MYZFVPBMHNPXQM-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 351.41, ALogP 2.83, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NCCN1CCNCC1
InChIKey: FAUAAPWDYQHLEA-NTCAYCPXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP -0.36, HBA 6, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): CCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: LJAXEKPJRFAIDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-]
InChIKey: MSCOHOHNDARBIF-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.38, ALogP 3.14, HBA 5, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: APVBTUVPAOHBOA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 497.01, ALogP 2.05, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2onc(C)c2Cl)c1
InChIKey: NCFBEWUPTSGHKG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.68, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: XDDLRLMPFMCLIV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.35, ALogP 4.42, HBA 6, HBD 0, PSA 95.22, QED 0.23
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1
InChIKey: AJIZANUHLMQIBX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 2.61, HBA 6, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccccn1
InChIKey: OGXRKKXRRYILLB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 364.4, ALogP 2.76, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)nc3ccccn23)n1
InChIKey: GZZPZBJLSKCJRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.6, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCc1cc(C(=O)Nc2ccccc2)cs1
InChIKey: GDOJAAKQVXHYFN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.32, ALogP 3.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC(C)N1C(=O)CCC1C(=O)O
InChIKey: AZAFZSZKCMUKBI-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. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 185.22, ALogP 0.86, HBA 2, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12
InChIKey: AATWULBPEFPAGD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.84, ALogP 4.78, HBA 3, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(C)C3=O)c2C)cc1
InChIKey: FJROVLKCKKKBIH-MHWRWJLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.49, ALogP 3.93, HBA 5, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(NC2CCCCC2)nn1
InChIKey: JOUUGXXLGXOFKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1ccc(C)c(OCCn2ccnc2)c1
InChIKey: KNUNBYRXGBIQHS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5062 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: PXEKJZIHLYTGRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.33, ALogP 3.59, HBA 6, HBD 1, PSA 87, QED 0.72
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12
InChIKey: ZTXWZSHMHURHEL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.44, ALogP 4.13, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: JPNMIIZJTKDZJD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.35, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WSOKJBHBMAGBIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.23, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: PDIUJNBESGBIDA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.48, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cc([N+](=O)[O-])ccc1OC
InChIKey: JWFIHTIDURKPGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.46, ALogP 3.51, HBA 7, HBD 2, PSA 103.06, QED 0.33
Compound (SMILES): CC(c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: HJPICJMHBDHMLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.48, ALogP 4.51, HBA 7, HBD 0, PSA 65.55, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])Cc4ccc(Cl)cc4)o3)CC2)c1C
InChIKey: RLCWKPIUIKQGMO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.02, ALogP 4.96, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: XEBYRMJMDWGRQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.44, ALogP 3.85, HBA 7, HBD 1, PSA 106.28, QED 0.43
Compound (SMILES): Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: RWSBANZPGBSQRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.29, ALogP 4.35, HBA 4, HBD 1, PSA 69.16, QED 0.52