lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: OGHHRXANWYACPJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 536.1, ALogP 6.56, HBA 3, HBD 3, PSA 62.39, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)n1
InChIKey: WYIAUJYGDBNBTM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCCCCCOc1ccccc1C(N)=O
InChIKey: CKSJXOVLXUMMFF-UHFFFAOYSA-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 221.3, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1
InChIKey: NGCHLMIZZPPMQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.51, ALogP 2.92, HBA 6, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)c1
InChIKey: YGJRHBRFJRPKEX-ZROIWOOFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.42, ALogP 3.8, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cc1cc(C)n(C(=O)CCCn2cc([N+](=O)[O-])cn2)n1
InChIKey: IZDLYSSIMJSFRF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.28, ALogP 1.73, HBA 7, HBD 0, PSA 95.85, QED 0.61
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: CQHBFQHJMCXJMS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1
InChIKey: CFYAWGCJBOSPKX-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  1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S
InChIKey: DMLZQEHFWJWLFS-PTNGSMBKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(Cl)cn1
InChIKey: YPIHJUGHBJHIDK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 254.76, ALogP 3.89, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)c2ccc(CN3CCOCC3)o2)C2CCCC2)cc1
InChIKey: GITRTQMWWVYTEA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.56, ALogP 2.82, HBA 6, HBD 1, PSA 84.25, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: IBYCYAVPMZWFFZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 362.25, ALogP 3.16, HBA 8, HBD 1, PSA 167.75, QED 0.6
Compound (SMILES): Oc1nc(CSc2nc3ccccc3o2)nc2c1cnn2-c1ccccc1
InChIKey: GXSQPNONQTYTEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.41, ALogP 3.95, HBA 8, HBD 1, PSA 89.86, QED 0.48
Compound (SMILES): CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: OPERWVXYONTTLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.77, ALogP 2.08, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1
InChIKey: VDDWVBXEAHFRLO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IHYCDHOEPBVEQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.28, ALogP 4.03, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: OUUJBRWYDJDOHO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.46, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C1CC1
InChIKey: YGBPAQMFYBVPPF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.37, ALogP 2.8, HBA 4, HBD 1, PSA 74.32, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccc(Cl)cc1
InChIKey: WTENPTCMVROIBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.32, ALogP 6.28, HBA 3, HBD 0, PSA 53.27, QED 0.28
Compound (SMILES): CCc1ccc(Cc2cnc(NC(=O)C3=NCCN3)s2)cc1
InChIKey: RSJUCGVKQXEZTO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.41, ALogP 2.24, HBA 5, HBD 2, PSA 66.38, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: GCUQCANQGRIXCD-JXMROGBWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N
InChIKey: UHPFENNVMQXYRS-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 362.41, ALogP 1.97, HBA 8, HBD 2, PSA 116.43, QED 0.44
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: QPHUEWDOXCDLIT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.79, ALogP 4.39, HBA 3, HBD 3, PSA 62.72, QED 0.2
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F
InChIKey: LBPYNNJXARHGAG-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  46463 nM (pChEMBL 4.333000183105469)
Descriptors: MW 334.33, ALogP 4.71, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-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 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: ZSRMYALZOJVXGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 2.19, HBA 5, HBD 2, PSA 98.22, QED 0.91
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: JEMZTFFTDNRKRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.43, ALogP 2.61, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): O=C([O-])CCSc1ccc2ccccc2n1.[Na+]
InChIKey: QGHAZJDXNSDCTG-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): CSc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: SZZPDYVRIURMQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 370.52, ALogP 3.44, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: GYKMEFCRUFUXED-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 497.65, ALogP 3.3, HBA 10, HBD 0, PSA 97.11, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: ZZXYDUGSSGIMAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIKey: GKINROLLKQITES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.39, ALogP 3.47, HBA 6, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)c1
InChIKey: HREPGCYZUDQWFS-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 414.45, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIKey: OMKFMQYQKWDCSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.55, ALogP 3.72, HBA 7, HBD 0, PSA 111.75, QED 0.29
Compound (SMILES): NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: YVVFUNIZOLREFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.39, ALogP 3.13, HBA 4, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ccc1NC(=O)Cc1ccccc1
InChIKey: DYYRMXRGEUUHEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.44, ALogP 4.49, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1
InChIKey: FBMJBYSQGCSTTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.53, ALogP 4.97, HBA 5, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: ZIAQAHHBOSOTPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.48, ALogP 3, HBA 3, HBD 0, PSA 28.48, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
InChIKey: JRSSJVNHBFIMSU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CN(C)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: JCUQWKSWKJIPKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.31, ALogP 4.38, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: FWQSAEAMHDTETC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.36, ALogP 3.5, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIKey: NQDGVWCTXRHOPT-NAKBGQTNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.28, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): Cc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
InChIKey: MYNOXPBWJAHVJZ-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 364.43, ALogP 3.73, HBA 5, HBD 1, PSA 74.66, QED 0.77
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(CCOC)c2C)n1
InChIKey: YWVUMGSIQSWJPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.48, ALogP 3.17, HBA 7, HBD 1, PSA 77.24, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O
InChIKey: LCDXUZNGCMXPDM-MLPAPPSSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.78, ALogP 2.52, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIKey: DRUGLLSGNJQMBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.21, ALogP 3.71, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1
InChIKey: CXVYOXRNBIRROT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.54, ALogP 4.41, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIKey: GKLWAXSCOVOGHR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2318 nM (pChEMBL 5.630000114440918)
Descriptors: MW 275.33, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1
InChIKey: UMMHFRCRBXOGPG-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 416.46, ALogP 3.75, HBA 9, HBD 0, PSA 92.91, QED 0.38
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1
InChIKey: IWQFCHJYVXDUFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.52, ALogP 3.19, HBA 6, HBD 1, PSA 61.08, QED 0.64
Compound (SMILES): NC(=NOC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: XEJPUTVMAYCWFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.7, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(S)n1C(C)(C)C2
InChIKey: TXVQMZXATMFFDF-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 291.38, ALogP 2.54, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: DBCRYXNHAAOSIN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 3.45, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIKey: UBTUVOWTBKXCEZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.37, ALogP 3.61, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: YHAVDXJFCAOEPJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.2, ALogP 2.47, HBA 5, HBD 1, PSA 102.81, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIKey: OXYAMOHMZYVUQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 5.58, HBA 4, HBD 1, PSA 71.26, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)Nc3cccc(Cl)c3)nnc12
InChIKey: OAYAMEIYJBQFRI-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.9, ALogP 3.92, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1)oc1ccccc12
InChIKey: YCJKTVAXKUUAAR-PKNBQFBNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.53, ALogP 5.14, HBA 6, HBD 2, PSA 81.96, QED 0.3
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1
InChIKey: SFHLKCGDYOLVAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.81, ALogP 3.7, HBA 6, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21
InChIKey: LTLRIQMYTJJFLH-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 344.41, ALogP 4.83, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: JQWFDSXUURAGJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 4.8, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: WZTTWNGEAPTPCC-PPJWLVRDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.58, ALogP 5.41, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2
InChIKey: GFEARZNFPWFVSH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.87, ALogP 5.3, HBA 5, HBD 0, PSA 35.76, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: FEJCFLFNRICCNR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): CN1C(=O)C(=Cc2[nH]c3ccccc3c2CCN=C(S)NC2CC2)C(=O)N(C)C1=O
InChIKey: KAOMWIDMUPJQOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.51, ALogP 2.18, HBA 4, HBD 3, PSA 97.87, QED 0.22
Compound (SMILES): CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: VEHORCUNEBEXNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.3, ALogP 3.05, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): CC1CN(CCC(=O)Nc2ccc3c(c2)CCC3)CC(C)O1
InChIKey: YHWWUONTQSLJCH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.42, ALogP 2.61, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(C)cccc1C
InChIKey: FWHFFPAQCAIXPP-YRNVUSSQSA-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 336.43, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: IKQSHPBBDRKGFC-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 332.38, ALogP 3.97, HBA 5, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIKey: HGESLHIXUNSPJS-UHFFFAOYSA-M
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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8773 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.27, ALogP 4.74, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCN(CC)CCOc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCC3
InChIKey: HAWDMZQCZLHMNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.38, ALogP 4.04, HBA 6, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1cccc(OC)c1)C(C)c1cccs1
InChIKey: QKKSXZNSFMPXLD-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 350.51, ALogP 4.38, HBA 4, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIKey: FELLCHJNIJXOJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.54, ALogP 4.26, HBA 9, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-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 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
InChIKey: WXGIXNLIJQWFLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIKey: CLJCLMSXOJHAFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: ZSIXUEIWVDVPSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 1.41, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIKey: BZAPTYGRFBHIIO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.44, ALogP 3.89, HBA 6, HBD 1, PSA 71.5, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: WTUOQXPSEFTEEC-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 458.54, ALogP 1.76, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIKey: BLUSDKSPPISLKM-ONEGZZNKSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.22, ALogP 0.6, HBA 4, HBD 3, PSA 104.73, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1
InChIKey: VQJVQZOWXREMCW-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 444.49, ALogP 4.7, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): O=Cc1ccc2noc(-c3ccc(F)cc3)c2c1
InChIKey: CLSSGBGDXLYJRM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.22, ALogP 3.45, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O
InChIKey: DLBIIVHJRWWFNC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.55, ALogP 4.95, HBA 7, HBD 1, PSA 51.95, QED 0.48