lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: PGYFGDLCAWEVDA-SFQUDFHCSA-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 412.47, ALogP 2.98, HBA 6, HBD 1, PSA 105.49, QED 0.31
Compound (SMILES): COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1
InChIKey: YGLQFADYNCLGSG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.5, ALogP 3.59, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COc1ccccc1N=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: LRFIGDNKRBAXRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.46, ALogP 4.2, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: BEHYGSJDWJNPTA-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 486.53, ALogP 5.42, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1
InChIKey: WIZNLMPSCDSPHH-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 416.48, ALogP 3.56, HBA 6, HBD 1, PSA 88.32, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(N3CCN(c4cc(C)nc5ccccc45)CC3)n2)cc1OC
InChIKey: ZXKOMYIPTDBCFK-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 446.58, ALogP 5.01, HBA 7, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIKey: RPFREANMLWCYMJ-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.38, ALogP 1.78, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: KLUDHULCTYCMDV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 1, PSA 100.16, QED 0.54
Compound (SMILES): COC(=O)CCc1sc(Nc2ccc(Br)cc2)nc1-c1ccc(OC)cc1
InChIKey: CWFJUPQLRJEEGA-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 447.35, ALogP 5.43, HBA 6, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccccc1
InChIKey: CUPZHICIEZAUQQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.55, ALogP 6.34, HBA 5, HBD 1, PSA 59.74, QED 0.32
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)o1
InChIKey: ZQASEDXTLUSBAI-AATRIKPKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.35, ALogP 1.74, HBA 5, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BSFNPKZIDMCGOY-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 277.31, ALogP 2.3, HBA 6, HBD 0, PSA 78.03, QED 0.36
Compound (SMILES): CCc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIKey: YMJBBUOVMOJNDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.21, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NVQSEQBVUMYANE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.49, ALogP 1.67, HBA 8, HBD 2, PSA 102.14, QED 0.58
Compound (SMILES): CCCN(CCC)C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: BCCBFBZEOXHEKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.39, ALogP 2.44, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CN(C)/C=C/c1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccccc1
InChIKey: FHSALPVEMLZVON-ZHACJKMWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 323.35, ALogP 3.78, HBA 5, HBD 1, PSA 71.54, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: LDZFYUYLCDXWRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccccc2)cc1
InChIKey: AXIYCFYPYAVROC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.38, ALogP 2.86, HBA 5, HBD 2, PSA 71.41, QED 0.38
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12
InChIKey: YECRMDXCCWJQRQ-UHFFFAOYSA-N
Target: 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 457.6, ALogP 5.43, HBA 5, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC
InChIKey: RGKIGGMLVGZROO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.62, ALogP 3.87, HBA 8, HBD 1, PSA 103.51, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIKey: SPGRBNPMEJKKSO-BJMVGYQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.92, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: BPSVRTPLRKLEPP-UHFFFAOYSA-N
Target: 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 228.59, ALogP 1.83, HBA 6, HBD 1, PSA 94.09, QED 0.62
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: VARKHAYNNKBIKH-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 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: TVNNZYVGXKYICJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): O=C(O)CCCCCNc1nc(S)nc2ccccc12
InChIKey: NZBUJVXYUXGCSD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.38, ALogP 2.98, HBA 5, HBD 3, PSA 75.11, QED 0.42
Compound (SMILES): CNc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1NC
InChIKey: QJPYARHRMNJIKM-UHFFFAOYSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.23, ALogP 1.53, HBA 8, HBD 2, PSA 136.12, QED 0.63
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCN(c2ccccc2)CC1
InChIKey: RIGDAINVCIEPLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.53, ALogP 3.8, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2
InChIKey: XLCPGMKKSHOZDE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.37, ALogP 1.09, HBA 6, HBD 1, PSA 98.08, QED 0.84
Compound (SMILES): C=CCn1c(S)nnc1Cc1cccc2ccccc12
InChIKey: OPLXIHRJLATBRU-UHFFFAOYSA-N
Target: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.38, ALogP 3.5, HBA 4, HBD 1, PSA 30.71, QED 0.59
Compound (SMILES): Cc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: SIMMUQMQHVBTMD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.35, ALogP 2.64, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1
InChIKey: KZBRCQVQYZVOAM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 330.77, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MFGAZEXFQHHYLA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.4, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
InChIKey: MDWAVLNAZVXCPT-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 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ICIJSHMTDYBRSB-UHFFFAOYSA-N
Target: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.59, ALogP 2.66, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1
InChIKey: MJUFUFCODGSLDB-UHFFFAOYSA-N
Target: 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 454.53, ALogP 0.91, HBA 10, HBD 0, PSA 94.6, QED 0.55
Compound (SMILES): O=C(c1cccnc1)C1Cc2ccccc2C1=O
InChIKey: OIRQRFHZNILPAA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.32, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2cc(C)cc(C)c2)cc1
InChIKey: DDRFAYPMWRMIPL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 5.12, HBA 4, HBD 1, PSA 62.63, QED 0.68
Compound (SMILES): Cc1occc1-c1[nH]nc(-c2nc3ccccc3[nH]2)c1-c1ccccc1
InChIKey: YNZNYANLYGZNRT-UHFFFAOYSA-N
Target: 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 340.39, ALogP 5.19, HBA 3, HBD 2, PSA 70.5, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1)N1CCOCC1
InChIKey: BBEBKAGLYIMBCE-UHFFFAOYSA-N
Target: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.95, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): C=CCc1c(C)nc(S)c(C#N)c1C
InChIKey: DTAKRPFXUUWVDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.3, ALogP 2.59, HBA 3, HBD 1, PSA 36.68, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: RBWUSPJCTRYZMD-UHFFFAOYSA-N
Target: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.96, ALogP 4.96, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: MYZFVPBMHNPXQM-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 351.41, ALogP 2.83, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NCCN1CCNCC1
InChIKey: FAUAAPWDYQHLEA-NTCAYCPXSA-N
Target: 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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.41, ALogP -0.36, HBA 6, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): CCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: LJAXEKPJRFAIDW-UHFFFAOYSA-N
Target: 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 295.38, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-]
InChIKey: MSCOHOHNDARBIF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 14191.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.38, ALogP 3.14, HBA 5, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: XDDLRLMPFMCLIV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.35, ALogP 4.42, HBA 6, HBD 0, PSA 95.22, QED 0.23
Compound (SMILES): CCc1cc(C(=O)Nc2ccccc2)cs1
InChIKey: GDOJAAKQVXHYFN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 231.32, ALogP 3.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12
InChIKey: AATWULBPEFPAGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 12033 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.84, ALogP 4.78, HBA 3, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(C)C3=O)c2C)cc1
InChIKey: FJROVLKCKKKBIH-MHWRWJLKSA-N
Target: 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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.49, ALogP 3.93, HBA 5, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(NC2CCCCC2)nn1
InChIKey: JOUUGXXLGXOFKS-UHFFFAOYSA-N
Target: 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 283.38, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: PXEKJZIHLYTGRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.33, ALogP 3.59, HBA 6, HBD 1, PSA 87, QED 0.72
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: JPNMIIZJTKDZJD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.35, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: PDIUJNBESGBIDA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.48, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cc([N+](=O)[O-])ccc1OC
InChIKey: JWFIHTIDURKPGM-UHFFFAOYSA-N
Target: 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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.46, ALogP 3.51, HBA 7, HBD 2, PSA 103.06, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: XEBYRMJMDWGRQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.44, ALogP 3.85, HBA 7, HBD 1, PSA 106.28, QED 0.43
Compound (SMILES): Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: RWSBANZPGBSQRS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 314.29, ALogP 4.35, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: JSTIMVWJYVEBCW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.28, ALogP 5.5, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(Cl)c2)cc1.O=C(O)C(=O)O
InChIKey: UBGWPAMBXPKPMV-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 363.82, ALogP 3.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1
InChIKey: SJNHPVYRIWRBDY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.35, ALogP 2.61, HBA 6, HBD 1, PSA 87.21, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: CMJGBTXOHJQXLC-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 253.31, ALogP 3.02, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: TXXZSJKVKLAVKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.56, ALogP 4.28, HBA 8, HBD 0, PSA 86.92, QED 0.43
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: NWPLPOACXICHEB-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 357.89, ALogP 4.12, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1
InChIKey: DJQPANGAHQCECF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.38, ALogP 2.78, HBA 7, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4)ccc1c23
InChIKey: WMFSFQHOPQOZTF-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 316.36, ALogP 4.07, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: UFEYDPUWQGUTLK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.27, ALogP 1.84, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIKey: CFHCGRFOLZLLMV-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 435.3, ALogP 3.2, HBA 6, HBD 1, PSA 83.09, QED 0.31
Compound (SMILES): Cn1c(NC(=O)CCc2ccccc2)cc(=O)n(C)c1=O
InChIKey: PWNLOMKLYXYKRC-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 287.32, ALogP 0.66, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): Cc1nonc1OCCNCc1c(C(=O)N(C)C)nc2ccc(Cl)cn12
InChIKey: VTEWOMKXDSFYFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.82, ALogP 1.55, HBA 8, HBD 1, PSA 97.79, QED 0.62
Compound (SMILES): C1=Nc2ccccc2CN1c1ccccc1.Cl
InChIKey: SSYYHLNEVQGLNV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 208.26, ALogP 3.37, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): C=Cn1ccnc1P(O)(=S)c1nc(C)c(CCOC(C)=O)s1
InChIKey: ILLLJOJMFCCLMY-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 357.4, ALogP 1.19, HBA 7, HBD 1, PSA 77.24, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(Cl)c(Cl)c(O)c3ccccc23)cc1
InChIKey: OWGXKQOZTOWCSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.27, ALogP 4.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CN(CCOc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: WADUQFSVIHINPF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 2.77, HBA 5, HBD 0, PSA 62.74, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIKey: RYKAUNFVWLPCHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.45, ALogP 2.82, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1
InChIKey: LAWDRBCFYIJKIB-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  18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 320.33, ALogP 2.13, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccnc1
InChIKey: QGMLHNNQSAGLRQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 3.33, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1
InChIKey: ZNWNSKHKNZWEMR-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 331.22, ALogP 3.81, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
InChIKey: OPSGAGMHSGPHOS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.66, ALogP 5.89, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2
InChIKey: HZHVWDNZFQSFGN-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 412.44, ALogP 2.32, HBA 6, HBD 1, PSA 98.08, QED 0.81
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: GYURFHGLEAXOKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.22, ALogP 2.94, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): O=C(Oc1ccccc1-c1nnco1)c1ccc(Cl)cc1
InChIKey: VBKIQBMQODKUNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.7, ALogP 3.61, HBA 5, HBD 0, PSA 65.22, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCC3CCCO3)no2)cc1
InChIKey: DHRQQACPFOAVQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 2.56, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: MEHYZQWCSUTBEK-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  38200 nM (pChEMBL 4.418000221252441)
Descriptors: MW 504.55, ALogP 4, HBA 7, HBD 2, PSA 125.54, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: OSEVWEQSLUJARQ-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 486.98, ALogP 3.68, HBA 6, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1OC
InChIKey: XGEONKMITIKAFN-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 480.62, ALogP 4.42, HBA 8, HBD 1, PSA 87.48, QED 0.5
Compound (SMILES): Cc1ncsc1CCOC(=O)C1C2CC3CC(C2)CC1C3.Cl
InChIKey: JGJBCQBPVCQUEL-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 = 45774.33 nM (pChEMBL 4.340000152587891)
Descriptors: MW 305.44, ALogP 3.61, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCCN(CC)C(=O)Cc1ccccc1OC
InChIKey: LSZODZABMAFKRH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.35, ALogP 2.89, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1cc2n(n1)C(c1ccsc1)Nc1ccccc1-2
InChIKey: MXLMWGVMQZOPLG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.36, ALogP 3.89, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1ccccc1CCNCc1ccc(OC)c(OCc2ccccc2)c1
InChIKey: UMJQMNYMVGJEGV-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 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZINSVEOAAONWMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 2.57, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JNVRYTBDAPGUKM-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 406.88, ALogP 4.64, HBA 7, HBD 1, PSA 98.02, QED 0.28
Compound (SMILES): CCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1
InChIKey: IJBIKZPMZLHCCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.38, ALogP 5.46, HBA 6, HBD 1, PSA 83.09, QED 0.33
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
InChIKey: IBKLPJDJDKIPLP-FNORWQNLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 2.61, HBA 7, HBD 2, PSA 103.32, QED 0.53
Compound (SMILES): c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1
InChIKey: YGHPMOCMMSDMAZ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.35, ALogP 2.53, HBA 4, HBD 1, PSA 37.39, QED 0.93
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3ccc(C)cc3C)C2)cc1
InChIKey: QPVLBOHZMZPAFR-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 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: CUXYHNGPTASUPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.43, ALogP 4.24, HBA 5, HBD 1, PSA 67.77, QED 0.76