lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1c(CN2CCCC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: DACNIXHCWNHNMY-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 340.45, ALogP 3.48, HBA 5, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1
InChIKey: XBJRXNJEGXBTCT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 2.1, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): c1ccc2c(CSCc3cccc4ccccc34)cccc2c1
InChIKey: DAQRZDDIMCDMPZ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.45, ALogP 6.43, HBA 1, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc(O)nn1
InChIKey: PVZLLBHIXDSOIG-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.33, ALogP 2.03, HBA 7, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
InChIKey: KFDDRSLVUIWTHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.39, ALogP 3.25, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: KDWBMZLQPODRSV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 249.67, ALogP 3.73, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1
InChIKey: KQFKEOCJBKQYTR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.55, ALogP 3.53, HBA 8, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(C)Cc2ccccc2-3)S1
InChIKey: IGSSVRJHGXDYBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 2.78, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: OGGXHGKNYGOZQJ-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 = 12390.88 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.51, ALogP 5.41, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1S
InChIKey: NPRRJFACKVHMDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.36, ALogP 3.52, HBA 4, HBD 1, PSA 41.09, QED 0.69
Compound (SMILES): CCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: RVUSLGVGYUHCTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.61, ALogP 4.06, HBA 9, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1
InChIKey: MSPBRFASPODJCD-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 488.59, ALogP 1.96, HBA 8, HBD 1, PSA 88.39, QED 0.39
Compound (SMILES): CCOc1cc(CNCCc2ccccc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: NQEMOLIKLIKLEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.52, ALogP 3.71, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCOCC1
InChIKey: LLQANBYCBIAPTJ-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 293.28, ALogP 0.33, HBA 6, HBD 2, PSA 104.94, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: CWRXKPFTYUVBRM-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 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12
InChIKey: OLVHZDHRZMECBV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.37, ALogP 0.24, HBA 6, HBD 2, PSA 150.53, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1
InChIKey: ALDBZDLDKUKLOD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.47, ALogP 4.83, HBA 2, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(CSc2ccc(-c3cccs3)nn2)cc1
InChIKey: HHSZWXGVZBGPRP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: WQEJWVAHJNEUHH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.42, ALogP 3.5, HBA 4, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1
InChIKey: YGEBRIQWQRFVLB-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 531.68, ALogP 4.85, HBA 6, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1
InChIKey: HCQHTVWSZUYAAH-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 327.36, ALogP 3.68, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)c1c(F)cccc1F
InChIKey: VLBULEGEZPKUMX-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 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1
InChIKey: IWHGKNJWFVEYMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.37, ALogP 2.02, HBA 5, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): CCCCC(=O)NC(c1ccccc1Cl)c1ccc2cccnc2c1O
InChIKey: YJVWZPHTRDHQJX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.86, ALogP 4.99, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): C=C[C@](C)(O)CCC1C(=C)CC(O)C2C(C)(C)CCCC12C
InChIKey: CLGDBTZPPRVUII-DRZUXFPHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(OCCNC(=S)NC(=O)c2cccnc2)cc1
InChIKey: XPVDFJVCPMNOMG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.48, ALogP 3.06, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CN1CCc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)C1
InChIKey: RCPKHEQPNNYQLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.5, ALogP 2.01, HBA 7, HBD 1, PSA 81.22, QED 0.55
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1
InChIKey: JBJMFUTWUSFFQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.45, ALogP 4.47, HBA 5, HBD 1, PSA 57.15, QED 0.69
Compound (SMILES): CC(C)c1nc2oc3c(O)ncnc3c2c2c1CCC2
InChIKey: RRBPIZQKPJTROO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.3, ALogP 3.09, HBA 5, HBD 1, PSA 72.04, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIKey: MSIHBCSZLYZUMT-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 377.26, ALogP 3.78, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: FDEWLYYIZFPGCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.26, ALogP 2.33, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: DBTWZLIQIQEKBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccccc1
InChIKey: RTAXEXXBBZKGRH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 3.76, HBA 6, HBD 1, PSA 81.06, QED 0.29
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(c2cc(C)ccc2C)CC1
InChIKey: RJONPKXGHRAABQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.97, ALogP 4.25, HBA 4, HBD 0, PSA 52.98, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1
InChIKey: NYVAEVSLRGERPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 3.02, HBA 7, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccc(F)cc3)[nH]n2)c1
InChIKey: GMUNLEHOPQJWRQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.29, ALogP 3.6, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: KVHPTVZYJUDVRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.42, ALogP 3.19, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1nnc(N(C)C(=O)Cc2ccc3c(c2)OCO3)s1
InChIKey: DHLYCQJUPDJIPF-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 291.33, ALogP 1.78, HBA 6, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: PZETUQBXALDMLR-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 457.55, ALogP 3.11, HBA 6, HBD 1, PSA 65.48, QED 0.72
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)cc1
InChIKey: LJYNGBWPYXOFSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c1
InChIKey: XWUYGKWBNUXLKT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: ZIOCMHSLQAMVDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 2.6, HBA 6, HBD 0, PSA 84.66, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1
InChIKey: UCJGPAVDGPBETA-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 493.67, ALogP 1.3, HBA 6, HBD 0, PSA 112.14, QED 0.57
Compound (SMILES): O=C1NC(CCc2ccccc2)C(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: AUXRHNBPHRWEMR-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 441.29, ALogP 3.55, HBA 5, HBD 1, PSA 88.33, QED 0.59
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: CITALOZAUFFPCN-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 407.43, ALogP 1.61, HBA 8, HBD 2, PSA 114.62, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MHQMGRWLTOOIHZ-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 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1
InChIKey: OQZHQSGWEDXEAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.43, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1
InChIKey: NPCBDFXWSDRHET-JTCPLQINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 0.69, HBA 7, HBD 4, PSA 110.46, QED 0.55
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NJMQRYZYLYGOAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.84, ALogP 4.8, HBA 4, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccco1
InChIKey: RNTXEMZIWWGPDW-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 492.51, ALogP 3.02, HBA 7, HBD 2, PSA 115.34, QED 0.33
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc23)cc1
InChIKey: DHCQWWBJCJBWAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.63, ALogP 6.82, HBA 6, HBD 1, PSA 72.92, QED 0.22
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIKey: UOJQZNHDARQMHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.79, ALogP 4.08, HBA 4, HBD 1, PSA 76.38, QED 0.7
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc2ccccc2c1)c1ccncc1
InChIKey: ROTXYLNJLSOPLJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.37, ALogP 2.47, HBA 5, HBD 2, PSA 92.14, QED 0.44
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: RJJOIUHYOFJCSH-HWKANZROSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.33, ALogP 2.27, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+]
InChIKey: BITQGIOJQWZUPL-NQQJLSKUSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.55, ALogP -0.73, HBA 12, HBD 2, PSA 163.33, QED 0.2
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1
InChIKey: LYAWSJNRHUBFSI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 2.4, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21
InChIKey: BAQYLSHBMZLMHZ-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 361.4, ALogP 2.16, HBA 5, HBD 2, PSA 86.78, QED 0.57
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1
InChIKey: LZWJUZOSDHMKHT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.58, ALogP 4.41, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: BCBMNBLBBJRWRQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.46, ALogP 4.08, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: XISLVINSHCUZAC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 3.22, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1
InChIKey: AMXKDIKRDYCVLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: SVTDYSXXLJYUTM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC1CC(C)CN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)C1
InChIKey: ZPPPJFXHLVGGCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.87, ALogP 4.01, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1[N+](=O)[O-]
InChIKey: IHRBBUNUSZVIBO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8330 nM (pChEMBL 5.078999996185303)
Descriptors: MW 319.34, ALogP 2.64, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIKey: ZGPXWZZZLMPRNQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 281.42, ALogP 3.23, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(CSc3ccc(C)cc3)c12
InChIKey: FGZDCYNLBZQQNL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.54, ALogP 3.59, HBA 7, HBD 2, PSA 117.26, QED 0.7
Compound (SMILES): Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: PSIIUYQKJREXOJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.49, ALogP 4.43, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): COc1cc(NC(=O)CCCc2c[nH]c3ccccc23)cc(OC)c1
InChIKey: TWOKGEBHKDJCKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 4.15, HBA 3, HBD 2, PSA 63.35, QED 0.68
Compound (SMILES): CCC1CCC(c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: FTEZMEFETSHPOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 4.33, HBA 5, HBD 0, PSA 82.06, QED 0.62
Compound (SMILES): COc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1F
InChIKey: SNNVHLGQLVUTHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.44, ALogP 4.67, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): CC1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: NOFDEZRNBGBDDD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.37, ALogP 3.05, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C
InChIKey: NLXKYSMDWSJBRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 3.81, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CCSCCNC(=O)c1cc(-n2cnnc2)ccc1Cl
InChIKey: CUWBSIDUTJIRQN-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 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.81, ALogP 2.4, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NCCc2nc3ccccc3[nH]2)c1
InChIKey: DNGQKSVVWQBBTD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.4, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=c1cc(C(F)F)oc2c1ccc1ccccc12
InChIKey: KNUJYYIPVGGTID-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.21, ALogP 3.88, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(S)=NCCc3ccccc3)c2c1
InChIKey: AHVAXYFSGAHXDA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.49, ALogP 5.61, HBA 3, HBD 3, PSA 73.1, QED 0.23
Compound (SMILES): CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: MRPNZZVQCPTYEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.32, ALogP 3.25, HBA 5, HBD 0, PSA 43.85, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMCFOFZDBXYARN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: YLZIVGTWDHNNSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O
InChIKey: OLFAPVVHJOMDGV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 3.96, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: KDPMUOQKEHXSOI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 262.36, ALogP 4.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1
InChIKey: DPVHVPOWOSFRRX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.41, ALogP 4.04, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIKey: NKZFKULZHOEHDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.4, ALogP 4.61, HBA 7, HBD 0, PSA 88.11, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1
InChIKey: OJUDGFVFTCDZRS-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 465.51, ALogP 4.94, HBA 7, HBD 0, PSA 97.8, QED 0.37
Compound (SMILES): COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(O)nc2cc1OC
InChIKey: KPIUEZMSZQGAOC-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 427.55, ALogP 4.74, HBA 5, HBD 2, PSA 83.92, QED 0.7
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: LJRCOVTZAHTXGM-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 494.62, ALogP 3.96, HBA 7, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): Cc1sc2ccccc2c1CC1=NCCN1
InChIKey: NDNKHWUXXOFHTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.34, ALogP 2.75, HBA 3, HBD 1, PSA 24.39, QED 0.84