lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JOMVOKWUUZWSBC-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 416.51, ALogP 5.37, HBA 6, HBD 0, PSA 73.85, QED 0.23
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3)nc12
InChIKey: JLOBHBFPMZARDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.23, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): Cc1ccc(O)c(CNc2cnc3ccccc3c2)c1
InChIKey: VNOVTCNDESSNKC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1nc(CC(C)C)cc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1
InChIKey: UZSOOINBLXKFKR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.54, ALogP 4.32, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): COc1ccccc1CC(=O)NC1CCC(C)CC1
InChIKey: CEAXBCGXEKMBQX-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 261.36, ALogP 2.93, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIKey: FXSYTBRKDHBDOL-QHELBMECSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.93, ALogP 3.12, HBA 5, HBD 2, PSA 114.09, QED 0.66
Compound (SMILES): COc1ccc(C2(O)CCN(CCCCOc3ccccc3)CC2)cc1
InChIKey: JNIDCDDMCZGKCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.48, ALogP 3.84, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: VWRKADXAGIKCOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.42, ALogP 1.17, HBA 5, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): O=C(CSc1cnc2ccccc2n1)NC1CCCC1
InChIKey: QADNPUCBWXZTLN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.78, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1c(Cl)cc(Cl)cc1CNCCNCC(C)O.Cl
InChIKey: KGDBISFHJWFPPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.22, ALogP 2.06, HBA 4, HBD 3, PSA 53.52, QED 0.64
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NNC(=O)CCCC(=O)O)cc12
InChIKey: STHAOGGZFKANSL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 468.46, ALogP 3.06, HBA 7, HBD 3, PSA 144.17, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1Cl
InChIKey: FFCVNSFQGPGEII-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.84, ALogP 1.58, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): CNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: UXSLBFSKUHZQHL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.35, ALogP 2.2, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Clc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: ZTYJWJSCNAKNRI-IZZDOVSWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.73, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: AUIKELVHTORFBI-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 368.46, ALogP 3.22, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC1CC(C)CN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1
InChIKey: XKHRTLPWIFWDAK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.34, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
InChIKey: HXDVJNJPAAOTJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.72, ALogP 3.98, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C
InChIKey: XKHVVWZVFWUZDX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.99, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CCC(C)C(=O)Nc1nccs1
InChIKey: KVESYUWYOZVDBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.26, ALogP 2.13, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1
InChIKey: DDKFAVKGMBDLLF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 557.65, ALogP 2.48, HBA 7, HBD 1, PSA 130.16, QED 0.42
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCC(C(N)=O)CC1.Cl
InChIKey: INLRBPPGYYZQBH-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 374.46, ALogP 2.24, HBA 6, HBD 1, PSA 89.93, QED 0.84
Compound (SMILES): Cc1cccc(CN2CCSc3sccc3C2=O)c1
InChIKey: JJQWKNIRKNHYAP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.43, ALogP 3.8, HBA 3, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1
InChIKey: FTWWXBRJAWFLBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.48, ALogP 3.64, HBA 7, HBD 1, PSA 91.68, QED 0.47
Compound (SMILES): Fc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIKey: AIVYERHOQDMJPY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.33, ALogP 3.56, HBA 4, HBD 1, PSA 42.74, QED 0.79
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c(OC)c1
InChIKey: XYXKHGAQYACMPR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.48, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: XSJWNALCODYOSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.44, ALogP 3.37, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)CC1
InChIKey: ARRKLZLOSBNCGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 442.59, ALogP 2.43, HBA 5, HBD 1, PSA 96.6, QED 0.74
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCO2
InChIKey: GEZRHXQAZVEJER-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.34, ALogP 2.32, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: INEBCABROWTEGI-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 382.33, ALogP 2.78, HBA 6, HBD 2, PSA 138.05, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)o1
InChIKey: DURNDDVSUPYHOT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 68380 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.36, ALogP 4.27, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1
InChIKey: PDCLRVBYMLKRNV-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 4843 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.48, ALogP 4.04, HBA 7, HBD 1, PSA 74.09, QED 0.53
Compound (SMILES): NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: VRJSQKPUUNHNFN-JMESPPODSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 769.51, ALogP -1.14, HBA 11, HBD 9, PSA 292.42, QED 0.08
Compound (SMILES): Cc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1
InChIKey: KTKSHXRVVYJJPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.31, ALogP 4.88, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: YKAPTNHJXOXVNR-UKTHLTGXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.3, ALogP 2.97, HBA 5, HBD 1, PSA 109.17, QED 0.39
Compound (SMILES): NC1=C(c2ccc(Br)cc2)C(=O)C2CCc3ccccc3N12
InChIKey: SOAYNLAFYDGCPV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.24, ALogP 3.48, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)C1CCC1
InChIKey: SLOXHTDAEZFEDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.34, ALogP 1.99, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1
InChIKey: GJWHNBNVIOQVRS-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 430.56, ALogP 3.28, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: NCHIMWLZKWSCKT-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 249.27, ALogP 1.59, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIKey: SLXHZJUUDSIUOG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.43, ALogP 0.54, HBA 6, HBD 2, PSA 114.04, QED 0.72
Compound (SMILES): CCc1nnc(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)s1
InChIKey: DUIWPEYJHHGEAF-GXDHUFHOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.87, ALogP 3.79, HBA 7, HBD 1, PSA 88.08, QED 0.52
Compound (SMILES): CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC
InChIKey: ZKASZROFTYESQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.86, ALogP 2, HBA 7, HBD 1, PSA 78.27, QED 0.68
Compound (SMILES): Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12
InChIKey: POXMPAGVAMHLHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.59, ALogP 4.59, HBA 8, HBD 1, PSA 70.04, QED 0.39
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIKey: ARULCYQWKIEEMD-CHQQOIJLSA-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 381.52, ALogP 6.14, HBA 1, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: DJZIRNQKTPTATA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.49, ALogP 5.4, HBA 5, HBD 0, PSA 63.39, QED 0.42
Compound (SMILES): Oc1ccc2ccc3[nH]cnc3c2c1
InChIKey: RPDZLMLGUVJIQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 184.2, ALogP 2.42, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CCSc1nc(-c2cccnc2)ccc1C#N
InChIKey: MSKVKMKKCBYFHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1
InChIKey: XQLWZVPEHAQDNU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VUYSZSSFJKWRMX-GXDHUFHOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.34, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIKey: JLDUIAOAHGOFFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.78, ALogP 2.83, HBA 5, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C
InChIKey: VLWVFSOFNDBYRC-MOSHPQCFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.57, HBA 6, HBD 1, PSA 82.5, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: MNZDSHTZGUTSQO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.44, ALogP 1.48, HBA 8, HBD 2, PSA 142.09, QED 0.48
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: OGVYDQUSYUXBMK-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 446.64, ALogP 4.37, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): Cc1ccc(Nc2ncccc2C(N)=O)cc1
InChIKey: QSBJMVSZUKBBIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.27, ALogP 2.23, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1
InChIKey: CCKCODMYWHWMDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 11399.01 nM (pChEMBL 4.940000057220459)
Descriptors: MW 282.33, ALogP 3.04, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): C/C=C/c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1
InChIKey: ULQBRUABHOTBTK-ONEGZZNKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.38, ALogP 2.84, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O
InChIKey: MIXLWHOCFNVHPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1
InChIKey: NGJYKIDFZSIECM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.36, ALogP 0.39, HBA 8, HBD 0, PSA 78.17, QED 0.73
Compound (SMILES): COC(=O)CCc1c(C)nn(-c2ccccc2)c1C
InChIKey: SKQSIOXBAFIHOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.32, ALogP 2.59, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1
InChIKey: NKTDKJLLLKKRMI-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 268.43, ALogP 2.7, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: WMJOMUNZUSDHGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.53, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)N2CCCC2)cc1OC
InChIKey: RZPGTGKGTHFUAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.37, ALogP 2.5, HBA 3, HBD 1, PSA 33.73, QED 0.85
Compound (SMILES): CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: GOZQAZCQIUYXJV-UKTHLTGXSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.33, ALogP 3.19, HBA 5, HBD 0, PSA 57.12, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: BOYLLMVGTLPOBD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.96, ALogP 4.31, HBA 6, HBD 1, PSA 76.46, QED 0.65
Compound (SMILES): COc1ccccc1N=C(N)Nc1nc(O)cc(CSc2nc3ccccc3s2)n1
InChIKey: RAGSFLFWRDMTQY-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 438.54, ALogP 4.15, HBA 8, HBD 3, PSA 118.54, QED 0.23
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1
InChIKey: FBYGGEYDBMOXST-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.32, ALogP 3.69, HBA 5, HBD 0, PSA 66.89, QED 0.69
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1
InChIKey: DGCNMUSIEFYJII-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.32, ALogP 2.59, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: CKIOQIXNKLNHDA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.53, ALogP 2.55, HBA 6, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIKey: TZIHDAVWVYKGQS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.43, ALogP 4.08, HBA 6, HBD 1, PSA 113.64, QED 0.36
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: FOQIDWRIGLTMJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.02, ALogP 3.63, HBA 6, HBD 1, PSA 62.51, QED 0.42
Compound (SMILES): CC(C)OCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIKey: URWMPXHNYBNOEY-QNGOZBTKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.54, ALogP 4.1, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-n2c(C)c3c(C)nnc(C)c3c2C)c1
InChIKey: QNKHYZAVFSJBJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C(OCCn1cncn1)c1cc2ccccc2oc1=O
InChIKey: ULFKRZNYZOEEAO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.26, ALogP 1.24, HBA 7, HBD 0, PSA 87.22, QED 0.53
Compound (SMILES): Cc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: OHSDKVSXESCWFM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.38, ALogP 3.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1
InChIKey: JOPVMTPXKOAVLA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.49, ALogP 3.43, HBA 6, HBD 1, PSA 72.11, QED 0.78
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1
InChIKey: FWIQVBCMXHWGTN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.32, ALogP 3.1, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CCN=c1ccccc(-c2ccc3ccccc3n2)c1O
InChIKey: PCBOSNNSAJGHGY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: XZHRZLSZEGVTJG-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 349.37, ALogP 2.1, HBA 5, HBD 1, PSA 109.62, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIKey: QCFFJYYKXQTXBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.51, ALogP 2.87, HBA 4, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1O
InChIKey: JRYOZRJSZAVVFP-NTUHNPAUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.75, ALogP 3.15, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIKey: HDCQTICIZFJLNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.39, ALogP 2.26, HBA 11, HBD 1, PSA 167.46, QED 0.22
Compound (SMILES): CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1
InChIKey: AOSQLVUBXDEHRK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.43, ALogP 2.37, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: CTNJRJUPAFZLNL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 384.46, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1
InChIKey: NICKBKUJRHIHPE-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 316.4, ALogP 2.31, HBA 4, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NCc1ccco1
InChIKey: JJZQZDMTSPFJPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.39, ALogP 2.46, HBA 4, HBD 1, PSA 65.09, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1
InChIKey: LAKFNQDTQMMYJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.35, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: BJUNOWCSYLKBKX-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 426.49, ALogP 4.03, HBA 5, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: XDIWTUZLHKDILX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.69, ALogP 4.32, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIKey: JTIGYNGYYNJGLI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.51, ALogP 2.56, HBA 6, HBD 1, PSA 78.43, QED 0.79
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIKey: LPSQKEOZEFTZDR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.18, HBA 6, HBD 1, PSA 77.24, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cnccn1)NCCc1ccccc1
InChIKey: APBYCCNDMYDAPM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.3, ALogP 0.99, HBA 5, HBD 1, PSA 81.18, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)C(=O)C1C(=O)Nc2ccccc21
InChIKey: ZRPHHMYBIJYELV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.3, ALogP 1, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RTMGAZOBTQDKTJ-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 434.5, ALogP 2.85, HBA 7, HBD 1, PSA 121.98, QED 0.55
Compound (SMILES): Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(=O)n(C)c1=O
InChIKey: AZFRJHGOZDIEKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.89, ALogP -0.17, HBA 8, HBD 1, PSA 110.64, QED 0.75