lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(Cl)cc1
InChIKey: YDXQCIZCZITXLI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.75, ALogP 4.3, HBA 5, HBD 2, PSA 98.71, QED 0.23
Compound (SMILES): CCCOc1ccc(C2=Nc3cc(C)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: BRAINGMTMXYPMC-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 370.46, ALogP 5.13, HBA 5, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: CZMCWTZAUIPVBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.53, ALogP 3.35, HBA 8, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: CAZVRVVZXFTMFC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.31, ALogP 4.43, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(F)c1
InChIKey: XILZHTPQWLHYCB-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 355.39, ALogP 3.27, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): Fc1cccc(Cl)c1-c1nnc2ccc3ccccc3n12
InChIKey: DPRMBTOOTZWEFW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.72, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): Cl.NNc1nc(-c2ccccc2)cs1
InChIKey: HVFGXXFFKPARFN-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.26, ALogP 2.1, HBA 4, HBD 2, PSA 50.94, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21
InChIKey: NODXLMGAZSOUEJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.6, ALogP 4.74, HBA 7, HBD 0, PSA 53.32, QED 0.37
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC3)no2)c2ccccc12
InChIKey: NREPNSZABCFZJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.65, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: RKAXFNHIHLETJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.87, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: ARNPJUNLOPZOPW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 0.44, HBA 6, HBD 0, PSA 76.15, QED 0.59
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIKey: GGZJKPRSUJGBQG-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 309.35, ALogP 1.38, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(CN2CCCCCC2)cc1
InChIKey: CFJBKBOHFCEMOZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3844 nM (pChEMBL 5.420000076293945)
Descriptors: MW 260.42, ALogP 3.91, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)c1
InChIKey: ANKNVCPUPWBADA-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 452.62, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: ZBOFMIDXABJJBH-ZHACJKMWSA-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 355.39, ALogP 3.69, HBA 6, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): CC1CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21
InChIKey: CVNMNGDFYKHBRQ-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 285.34, ALogP 4.2, HBA 4, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): Brc1ccc(-c2noc(CCc3ccccc3)n2)o1
InChIKey: DGTBUSDRHDFRAW-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 319.16, ALogP 3.88, HBA 4, HBD 0, PSA 52.06, QED 0.73
Compound (SMILES): c1ccc(NCCCNc2ccccc2)cc1
InChIKey: JQMRSZJEVQNIPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.32, ALogP 3.6, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1oc(C)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: LGMLBDMORBHMHE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.45, ALogP 3.66, HBA 5, HBD 4, PSA 145.94, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
InChIKey: QSHYNPDWHULQOC-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 429.52, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1
InChIKey: CNIOWSJRNNAWFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.55, ALogP 5.29, HBA 6, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: TWIWSPUEIYVAMH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.32, ALogP 3.08, HBA 8, HBD 0, PSA 116.54, QED 0.52
Compound (SMILES): CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1Cl
InChIKey: OYMNUNVNKUUXRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.19, ALogP 5.08, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1
InChIKey: VEVYSYKYFNOSTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.45, ALogP 6.48, HBA 6, HBD 1, PSA 111.41, QED 0.23
Compound (SMILES): CN1C(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2C1=O
InChIKey: YITXTPOEXAWYGS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: CLEZWLGFFFWFQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.56, ALogP 3.33, HBA 6, HBD 1, PSA 82.33, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1
InChIKey: GDWYBPVTEAMZGG-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 335.36, ALogP 4.37, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): COc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: ZMCLGNWBDWVIJX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 474.59, ALogP 3.46, HBA 5, HBD 1, PSA 65.12, QED 0.45
Compound (SMILES): CC(C)C(CO)N1CCN(Cc2ccccc2)CCC1=O
InChIKey: UEYNZHIEVDJZKP-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 1.74, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)Nc1cccc(Cl)c1
InChIKey: YHONNHGZTNLOQR-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 341.8, ALogP 4.63, HBA 3, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIKey: QGBONVIJEQHTAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.6, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cc1ccc(Cc2nnc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c2=O)cc1
InChIKey: JYWFALRJJHXBON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 3.41, HBA 7, HBD 0, PSA 82.15, QED 0.41
Compound (SMILES): Nc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12.Nc1cc2c(nc3c4ccccc4ccc3[n+]2-c2cccc3ccccc23)c2ccccc12
InChIKey: LQQHUNCTCXBRNU-UHFFFAOYSA-P
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 860.04
Compound (SMILES): CCn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21
InChIKey: DARWTGWTJLLAEO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.79, ALogP 4.75, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: GCRLXZWGHFPRMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.44, ALogP 3.27, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CC1=CC2(C#N)C3(N=C(N)C2(C#N)C(c2ccccc2)N1)OCCO3
InChIKey: LAOBLBUPVWWWQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.37, ALogP 1.33, HBA 7, HBD 2, PSA 116.45, QED 0.8
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccccc12
InChIKey: WXUQMTRHPNOXBV-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 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC
InChIKey: QSBKUODRHKYRKJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 0, PSA 68.54, QED 0.36
Compound (SMILES): O=C(Nc1nccs1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: FTCUQQFDUBABCH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.73, ALogP 3.16, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIKey: VNUAONUJHHDLED-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.45, ALogP 2.97, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIKey: WIEXMZVFHPURJK-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 549.03, ALogP 3.87, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Cl)c12
InChIKey: HHEHBOFRTLPQEV-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.86, ALogP 3.69, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): COCc1nn2cc(-c3ccc(C)cc3)nc2s1
InChIKey: LFODEUQFPZHGPU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.33, ALogP 2.91, HBA 5, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1
InChIKey: JPZWJLFDYGALIJ-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 263.68, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): C=CCOc1ccc2c(CC)cc(=O)oc2c1C
InChIKey: WHHFYJKMBPSDBU-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 244.29, ALogP 3.23, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): C[C@@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XGASUXNFWLJGAS-WTGNNUFRSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.38, ALogP 2.34, HBA 7, HBD 4, PSA 106.67, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIKey: FDPLJSZYGQPCAR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.23, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=S)[nH]c2c1
InChIKey: XMPLMDFRCFNLJA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.4, ALogP 2.49, HBA 6, HBD 2, PSA 101.39, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cccc3)cc2)n1
InChIKey: MECPRKCBPHMOQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.4, ALogP 2.68, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2Cl)c([N+](=O)[O-])c1
InChIKey: YMQXNHJLQVJJDY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.73, ALogP 3.82, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): Cc1cc(C)n2cc(COc3ccc4ccccc4c3)nc2n1
InChIKey: WTSPUFXAMKYVDI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.37, ALogP 4.08, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): COc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: FCRLYYQMRWSKIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.24, ALogP 3.05, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIKey: HQGSYTHDYZFBEW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.45, ALogP 3.5, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Oc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: JAWYWGRTWUVTEN-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 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(Cl)cc2Cl)cc1
InChIKey: VZEZYSBDXWJYMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.2, ALogP 5.16, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): O=C1CSC(NC(=O)N2c3ccccc3Sc3ccccc32)=N1
InChIKey: BFBNDVZJZQCLFD-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.42, ALogP 3.63, HBA 4, HBD 1, PSA 61.77, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: QLBLLPHHKLJIQF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.3, ALogP 2.18, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1
InChIKey: LXASTBUCEYBBKM-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 433.6, ALogP 6.82, HBA 3, HBD 1, PSA 46.5, QED 0.42
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: WOADBRKODXSJPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.41, ALogP 3.43, HBA 5, HBD 0, PSA 45.4, QED 0.7
Compound (SMILES): O=C(SCC(O)C(O)CS)c1cccs1
InChIKey: QRUCCBJNKMZJKZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.39, ALogP 1.27, HBA 6, HBD 3, PSA 57.53, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: LNAPTKKFFQVWLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): COc1cccc(COC(=O)Nc2ccccc2F)c1
InChIKey: YSFPKDSDXMLWQF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.28, ALogP 3.58, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1
InChIKey: MGNTVEABSUKMGM-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 468.63, ALogP 5.18, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): O=C1NC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)=NN2Cc1ccccc1
InChIKey: RFUQXKAMMYOFQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.33, ALogP 1.46, HBA 6, HBD 1, PSA 104.91, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: MNPSTSJIPGRCAX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 2.62, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C
InChIKey: FFRBZSOGMOBNLQ-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 297.36, ALogP 3.09, HBA 5, HBD 1, PSA 81.16, QED 0.94
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: AXMSBOZBNIMJPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.38, ALogP 3.63, HBA 7, HBD 2, PSA 99.72, QED 0.7
Compound (SMILES): COC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C
InChIKey: PFIWHBHLHHZXNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.88, ALogP 3.62, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(CSc2nnc3cc(C)c4ccccc4n23)cc1
InChIKey: DLBAOQMMLLTQTN-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 377.47, ALogP 4.66, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1
InChIKey: ROQSEDMPOCMIJJ-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 330.82, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3cccs3)nc2c1
InChIKey: ZNWIPYRKPNLPFX-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 363.44, ALogP 4.89, HBA 6, HBD 1, PSA 47.79, QED 0.56
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CC(=O)Nc3ccccc32)cc1
InChIKey: CBOBFTJZIOZMDZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.49, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(N)c3c(n2)CCC3)cc1
InChIKey: WEDJTHOBXWJYEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.37, ALogP 2.23, HBA 5, HBD 1, PSA 82.28, QED 0.88
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZTWQCNDZPKQTAR-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 448.98, ALogP 2.48, HBA 5, HBD 0, PSA 73.82, QED 0.72
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccc1Cl
InChIKey: BCCQQXXPCKTTTC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.89, ALogP 3.6, HBA 5, HBD 1, PSA 50.26, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: PNGWIHRUYIEPBA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.18, ALogP 3.86, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: ZLODGQSEXIHXBD-PJEZACDQSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.42, ALogP 3.82, HBA 5, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1O
InChIKey: UWZPYKADXQTBEN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.27, ALogP 3.59, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1
InChIKey: HVSGQIGTCWNFPP-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 413.52, ALogP 3.36, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Cl
InChIKey: HFMHKSVQSVQZDZ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.84, ALogP 3.32, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1
InChIKey: ISSMONLUWVEBKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.26, ALogP 4.15, HBA 4, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)c(Cl)c1
InChIKey: VLKFTFQSVBJNRU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.96, ALogP 5.34, HBA 5, HBD 2, PSA 76.02, QED 0.58
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: CMQGCYNSXFGVNR-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 324.38, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(C)c1
InChIKey: KCSMFTAKHZIRDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.42, ALogP 5.58, HBA 2, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2
InChIKey: VLQUROIGJHGFHJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.42, ALogP -1, HBA 7, HBD 2, PSA 135.87, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: KYDIYBCYZYMBJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 2.85, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): CCN(CC)c1ncnc2sc3c(c12)CCC3.Cl
InChIKey: ZDWNYHXHTDHQMA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.37, ALogP 3.03, HBA 4, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DGRRPXKQMLQOQN-UYCCPRBBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 695.84, ALogP 4.75, HBA 8, HBD 0, PSA 115.22, QED 0.23
Compound (SMILES): C=CCn1c(S)nnc1Cc1ccccc1
InChIKey: IFFJEOWRCIYOCQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.32, ALogP 2.34, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC
InChIKey: FGWKZVDMIBUWIE-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 391.52, ALogP 4.01, HBA 5, HBD 3, PSA 79.46, QED 0.62
Compound (SMILES): Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12
InChIKey: RJHGLHPWHGEVRY-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 304.35, ALogP 4.75, HBA 3, HBD 0, PSA 43.35, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1
InChIKey: ICBJBVHQOVSKEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.08, HBA 5, HBD 1, PSA 78.53, QED 0.68