lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: ZGPISPVTYMYSHB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.75, ALogP 1.88, HBA 8, HBD 0, PSA 119.64, QED 0.52
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIKey: MGWXXGDGVOMGNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.42, ALogP 2.74, HBA 8, HBD 1, PSA 122.02, QED 0.61
Compound (SMILES): Clc1ccc(N=NN2CCOCC2)cc1
InChIKey: RHFHRWXJGBDBAA-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 225.68, ALogP 2.67, HBA 3, HBD 0, PSA 37.19, QED 0.73
Compound (SMILES): COc1ccc(C2CC(=O)C(C(c3ccc(O)cc3)C3C(=O)CC(c4ccc(OC)cc4)CC3=O)C(=O)C2)cc1
InChIKey: HOGUCNPGZXMBGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 540.61, ALogP 5.16, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccs1
InChIKey: WLTROZHZCWIOKG-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 237.71, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)o1
InChIKey: RHFYTPBFUBYXOL-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccc(F)cc1
InChIKey: YGJWFGCXTMFGMJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.38, ALogP 3.7, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIKey: KUMIKKAHZZHZOE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 275.33, ALogP 2.32, HBA 5, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(S)=NCCC2=CCCCC2)c1
InChIKey: LAHMZLFZCKAUQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.44, ALogP 4.06, HBA 3, HBD 2, PSA 50.69, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1
InChIKey: LFBCVXSSKNDXQH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.61, ALogP 3.1, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1csc(-c2cccc(Cl)c2)n1
InChIKey: SHNQBPVBGJCXEW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3436.46 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.85, ALogP 4.3, HBA 4, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1
InChIKey: ZHBUCGYQQJSGFU-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 333.38, ALogP 2.1, HBA 5, HBD 1, PSA 73.86, QED 0.89
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12.Cl
InChIKey: YKTIEWHUIFYVEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.63, ALogP 5.52, HBA 6, HBD 0, PSA 62.74, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1OC
InChIKey: QKAHNFJENSWZQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.95, ALogP 5.26, HBA 7, HBD 2, PSA 90.3, QED 0.39
Compound (SMILES): Oc1ccnc(S/C=C/c2ccccc2)n1
InChIKey: FILTZVXGKWJNGT-VQHVLOKHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.29, ALogP 2.95, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC
InChIKey: OZTBSEAZYQWENG-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 292.36, ALogP 2.65, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(OC)c1
InChIKey: DFPZVFOHGJFINN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.44, ALogP 3, HBA 7, HBD 1, PSA 103.17, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2)CC1
InChIKey: AAMSQVJRYREVNT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 470.64, ALogP 3.18, HBA 5, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CCNCC2)CC1
InChIKey: UDRRQOYTSIVNOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.37, ALogP 2.82, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cc1cc(-c2csc3ncnc(S)c23)cc(C)c1C
InChIKey: LKZRLZONIYTSGI-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 286.43, ALogP 4.57, HBA 4, HBD 1, PSA 25.78, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1OC
InChIKey: HVQOQULHOCGYOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 3.2, HBA 7, HBD 1, PSA 102.76, QED 0.54
Compound (SMILES): Cn1c(S)nnc1CCNC(=O)OC(C)(C)C
InChIKey: MCHOZNSUFXZRGW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.35, ALogP 1.17, HBA 6, HBD 2, PSA 69.04, QED 0.8
Compound (SMILES): COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIKey: TUGASCRYVWREDC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.58, ALogP 3, HBA 7, HBD 0, PSA 64.43, QED 0.52
Compound (SMILES): COc1cccc2c(O)cnnc12
InChIKey: VCZBHAXHTXDOHL-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 176.17, ALogP 1.34, HBA 4, HBD 1, PSA 55.24, QED 0.71
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HFYRRIMZJRIWEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.37, ALogP 2.18, HBA 7, HBD 0, PSA 101.29, QED 0.55
Compound (SMILES): Cc1occc1C(=O)NN=C(S)NCc1ccc(Cl)cc1
InChIKey: KLEFIVDSXKWDHZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.81, ALogP 2.96, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): c1ccc(CN2CCN(CCCNc3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1
InChIKey: JQOJWONYNBKTTE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.56, ALogP 3.41, HBA 7, HBD 1, PSA 61.59, QED 0.44
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIKey: GJOBKGBBUCBQCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 3.97, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccncc1
InChIKey: ZTJBRHAJQYFTPE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): N#CCCn1cnc2c(S)ncnc21
InChIKey: PMERKZFUHYVPRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.25, ALogP 1.03, HBA 6, HBD 1, PSA 67.39, QED 0.59
Compound (SMILES): Nc1ccc2oc(=O)c3ccccc3c2c1
InChIKey: DGSQFJGGUZPEHU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.22, ALogP 2.53, HBA 3, HBD 1, PSA 56.23, QED 0.35
Compound (SMILES): COc1ccc(CNc2[nH]cnc3c4ccccc4nc2-3)cc1
InChIKey: WAAVSCXRLGPDAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.35, ALogP 3.68, HBA 4, HBD 2, PSA 62.83, QED 0.6
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1
InChIKey: RMTUZPCGMLLXJI-BUHFOSPRSA-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 545.61, ALogP 4.89, HBA 6, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1
InChIKey: NKOWIGXMDKCRPC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.51, ALogP 2.99, HBA 7, HBD 0, PSA 75.99, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(NC(=O)Cc3cccc4ccccc34)c2C(=O)O)cc1
InChIKey: WIBJCBNMOLAALK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42340 nM (pChEMBL 4.369999885559082)
Descriptors: MW 417.49, ALogP 5.46, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Cc1ccc(NC(=S)N2CCCCC2CO)cc1C
InChIKey: CVFNOHMLDRZWSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.42, ALogP 2.85, HBA 2, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cc2ccccc2o1
InChIKey: VLEUVYXMRMOMLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.71, ALogP 6.91, HBA 4, HBD 1, PSA 68.27, QED 0.31
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: LQZIVTQTCDBQGU-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 454.52, ALogP 3.11, HBA 8, HBD 2, PSA 95.61, QED 0.54
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1
InChIKey: TVOVYPMKNUKHFP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.91, ALogP 3.31, HBA 6, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): Cc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl
InChIKey: CWDARYKLTKILHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.77, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCOCCCNC(=O)c1ccccc1SCC
InChIKey: MPIYGZBIOJWCTH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.39, ALogP 2.96, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PFCXKPZEFDPHKO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.28, ALogP 4.84, HBA 4, HBD 1, PSA 68.02, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: VOMCIQDADOVMPY-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 375.45, ALogP 4.71, HBA 6, HBD 0, PSA 60.92, QED 0.46
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)c3c(c4ccccc4oc3=O)O2)cc1OC
InChIKey: DLTJNJHNAJBVMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.49, ALogP 5.39, HBA 7, HBD 0, PSA 76.36, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccsc3)c(Nc3ccccc3C)n2c1
InChIKey: BRJUFRNUDMPCHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): O=C1/C(=C/C=C/C=C/Nc2ccccc2)SC(=S)N1Cc1ccccc1
InChIKey: PELKFTHIRBHGRQ-YGDSPFDBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.52, ALogP 5.11, HBA 4, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1C
InChIKey: YZRQQBUSDFDCJS-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 2.78, HBA 6, HBD 2, PSA 102.2, QED 0.4
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: PBCVFPLNIAEGRZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.63, ALogP 3.77, HBA 5, HBD 0, PSA 95.07, QED 0.47
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3c4ccccc4CC3C)cc2c1
InChIKey: OOIZEASHHBZHNA-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 335.36, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): CCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C
InChIKey: AEDOIDKXRHGTQB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.42, ALogP 3.47, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC(O)C3)no2)c2ccccc12
InChIKey: VBJZOLYLBZLLHL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 3.01, HBA 6, HBD 1, PSA 85.03, QED 0.73
Compound (SMILES): OC(COc1ccc(OCc2ccccc2)cc1)CN1CCOCC1
InChIKey: BAXJVBXYIQTKQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.42, ALogP 2.34, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)C2COc3ccccc3O2)c1
InChIKey: ZUKFSNIIUFBPOL-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 285.3, ALogP 2.47, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1
InChIKey: CSTCFICNXPPMQI-UVTDQMKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 2.15, HBA 7, HBD 0, PSA 51.24, QED 0.6
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1
InChIKey: YKKZJHWXDWCMIW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.45, ALogP 3.88, HBA 4, HBD 1, PSA 80.31, QED 0.57
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: PDUNDGYJGOEJHR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.46, ALogP 1.3, HBA 7, HBD 0, PSA 110.29, QED 0.47
Compound (SMILES): Oc1cc(CSc2nnnn2-c2ccccc2)nc2ncnn12
InChIKey: FLGASCFSXQIKRJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.35, ALogP 1.1, HBA 10, HBD 1, PSA 106.91, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C
InChIKey: NBODZMITAILQFG-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 467.57, ALogP 3.2, HBA 8, HBD 1, PSA 115.84, QED 0.56
Compound (SMILES): COc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: PUVDARQEKWTLFT-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 281.14, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): NC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIKey: GZFVXWJVRLWUKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 258.24, ALogP 1.83, HBA 5, HBD 2, PSA 111.15, QED 0.64
Compound (SMILES): CC1Cn2c(C(=O)NCCc3ccc(Cl)cc3)cc3cccc(c32)S1
InChIKey: DYSGBHTYEWDSCV-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 370.91, ALogP 4.76, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1OC
InChIKey: ZXAPPNXXBOJWLT-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 300.36, ALogP 3.02, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: AKRXNWYJYOAKEV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.74, ALogP 4.75, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1
InChIKey: KEFTVVJESAMPEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.47, ALogP 2.92, HBA 6, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc(C)c1Cl
InChIKey: PXSLRESASRTRRI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.87, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1
InChIKey: OKWKUHCNDYJOAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.68, ALogP 4.14, HBA 3, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): O.S=C1NC=NC2N=CNC12
InChIKey: IFEFZCPXSZSSQI-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 154.2, ALogP -0.73, HBA 4, HBD 2, PSA 48.78, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)C2=COCCO2)c1
InChIKey: BXKXZYADWNZLSP-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 235.24, ALogP 1.52, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: GPULVHIZOALMOF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.56, ALogP 3.02, HBA 4, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1
InChIKey: FJBYQCDEDRMELR-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 419.53, ALogP 3.95, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1
InChIKey: NPHUWKLTZRMZBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.33, HBA 6, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC
InChIKey: NCQCXDWCUSQRSR-HKRAXMBVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 1.48, HBA 5, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): COc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIKey: ZLDUCYHRINOJTK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.66, ALogP 6.14, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nnnn1-c1ccccc1
InChIKey: JJGDZUPNMLDCEM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.59, ALogP 1.96, HBA 11, HBD 1, PSA 119.52, QED 0.31
Compound (SMILES): CCOc1ccccc1NC(=O)NC(=O)N(C)S(C)(=O)=O
InChIKey: YSIVKVFWONLLSN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.35, ALogP 1.22, HBA 5, HBD 2, PSA 104.81, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIKey: IPMUYBILLXKKCI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O
InChIKey: XTJRMLAYKWEMFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIKey: YXFGAICZGGUTCL-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 2.96, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F
InChIKey: HQXIZVJDSDFGJE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.43, ALogP 4.19, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCC2
InChIKey: KPLSQHSAPPJSKW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.4, ALogP 2.53, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): [O-][N+]1=C2CCc3nonc3C2(O)C2CCCCC21N1CCOCC1
InChIKey: ZJYWJQQAVHSVOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 0.39, HBA 7, HBD 1, PSA 97.69, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc12
InChIKey: YSMHDGMVBZEXJE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.43, ALogP 4.94, HBA 5, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: PEYNLAQGUNUQLY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 220.26, ALogP 2.2, HBA 3, HBD 3, PSA 86.76, QED 0.51
Compound (SMILES): O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc2ccccc2[nH]1
InChIKey: XLJIOWGHEOBBIN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.79, ALogP 2.75, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIKey: ZDKNFUDGVYFINW-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 432.32, ALogP 2.72, HBA 6, HBD 1, PSA 81.7, QED 0.76
Compound (SMILES): Fc1ccccc1COc1ccc2ccccc2c1CNc1nn[nH]n1
InChIKey: WOBWVLMGTJBMAT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.37, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56