lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CO/N=C\c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: GSWVRJUGEIPAFC-STZFKDTASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 2.15, HBA 5, HBD 1, PSA 80.23, QED 0.63
Compound (SMILES): CCNC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KXEJPTXAXGVTIG-YBFXNURJSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 305.42, ALogP 2.22, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1
InChIKey: KNAVMZLTCICDAB-FOKLQQMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.28, ALogP 3.92, HBA 7, HBD 1, PSA 75.78, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2
InChIKey: YPFHXWXKYWMASH-RQZCQDPDSA-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 300.38, ALogP 3.1, HBA 4, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccco1
InChIKey: KLXBXGXCZUTQPF-CSKARUKUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.24, ALogP 1.38, HBA 8, HBD 1, PSA 98.56, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: TYBXARLGCUQDBF-LPYMAVHISA-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 334.42, ALogP 3.32, HBA 3, HBD 2, PSA 60.49, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: OEXIUQJDPBPGDT-WQEBFIPHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.45, ALogP 3.19, HBA 9, HBD 3, PSA 177.07, QED 0.19
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)c3ccccc3n2)c1
InChIKey: CFKFVTNIRXFRQR-OEAKJJBVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.4, ALogP 4.27, HBA 5, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: UYNVDHORFSUMMC-FOKLQQMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.43, ALogP 2.37, HBA 5, HBD 3, PSA 104.81, QED 0.42
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1
InChIKey: PGOFUKVCMMBRQA-YBFXNURJSA-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 308.34, ALogP 3.09, HBA 6, HBD 1, PSA 68.63, QED 0.58
Compound (SMILES): C=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: RSSCJKWRXIKDNE-OVCLIPMQSA-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 281.31, ALogP 1.78, HBA 6, HBD 1, PSA 85.19, QED 0.27
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1OC
InChIKey: VQPJUEXCUXGQDB-MFKUBSTISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.53, ALogP 2.81, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2ccccc2F)=C(O)O1
InChIKey: ABBVJFKARFIDTA-VIZOYTHASA-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 265.24, ALogP 2.61, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccccc1C
InChIKey: NSJQYGQVEOVWRI-VUTHCHCSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 4.03, HBA 5, HBD 3, PSA 108.89, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCc4cc(OC)c(OC)cc4C3C)c2)cc1
InChIKey: SBTSQJHBPVGNKB-OCSSWDANSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.6, ALogP 4.6, HBA 7, HBD 1, PSA 81.62, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc2c(c1)OCO2
InChIKey: RZCYQYJHKSRLTM-LICLKQGHSA-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 300.31, ALogP 2.78, HBA 5, HBD 1, PSA 73.06, QED 0.7
Compound (SMILES): C=CCOc1c(Cl)cc(/C=N/O)cc1OC
InChIKey: MYCDBJYLJNKAIS-NTUHNPAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.67, ALogP 2.72, HBA 4, HBD 1, PSA 51.05, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1
InChIKey: BZJDCMWSDPLXDY-VBKFSLOCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.37, ALogP 2.56, HBA 3, HBD 0, PSA 49.74, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c[nH]c3ccccc23)n(C)c1=O
InChIKey: GBPLWEPNEAATTC-ODCIPOBUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.38, ALogP 0.07, HBA 8, HBD 2, PSA 119.07, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1O
InChIKey: TYYHTFJIMFZZAD-CIAFOILYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  72370 nM (pChEMBL 4.139999866485596)
Descriptors: MW 367.4, ALogP 2.9, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): C=CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOTXYJUJKKQKRL-SQFISAMPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.85, ALogP 2.53, HBA 4, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJCKBSBWZYOLAS-SRZZPIQSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.34, ALogP 2.21, HBA 5, HBD 2, PSA 103.58, QED 0.59
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: KHBNNPYVSGEVEI-SRZZPIQSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.45, ALogP 3.47, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: YLGHBQLDMRYAEV-MFKUBSTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.53, ALogP 3.52, HBA 10, HBD 3, PSA 134.09, QED 0.29
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC
InChIKey: KZLHZWRVFZCUEX-PXLXIMEGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.51, ALogP 2.93, HBA 9, HBD 1, PSA 88, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: YOMFLOMGKNIDEU-WPWMEQJKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.48, ALogP 4.07, HBA 5, HBD 2, PSA 89.02, QED 0.44
Compound (SMILES): CC(/C=N/NC(=O)c1ccncc1)=C\c1ccc(C(C)C)cc1
InChIKey: BGXICZQLJUQGEJ-XLLHXKPXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.4, ALogP 4.02, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1OCc1ccccc1
InChIKey: DJJFEUNOGZPJKF-LSHDLFTRSA-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 424.42, ALogP 1.43, HBA 10, HBD 4, PSA 151.08, QED 0.3
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1cccc(C(=O)/N=c2\sccn2C)c1
InChIKey: WDJSCUWRJIPONN-ZCXUNETKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.52, ALogP 2.64, HBA 5, HBD 0, PSA 71.74, QED 0.74
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: DRUUUJCIBUMAFQ-MHWRWJLKSA-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 302.33, ALogP 0.93, HBA 7, HBD 1, PSA 77.62, QED 0.66
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2ccccc2C)N(C)C1=O
InChIKey: FDXKWQUWOLZNDX-ICFOKQHNSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.4, ALogP 2.08, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): CCCC1=Nc2ncnn2C(c2ccc(F)cc2)/C1=C(\O)OCC
InChIKey: UWTOUOQQPQIUCA-JQIJEIRASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.36, ALogP 3.7, HBA 6, HBD 1, PSA 72.53, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21
InChIKey: UOCZDMGNLYSGJH-VXLYETTFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.24, ALogP 2.4, HBA 5, HBD 1, PSA 68.39, QED 0.55
Compound (SMILES): CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: NBXSYKFEHWPSFM-CYVLTUHYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.48, ALogP 3.77, HBA 6, HBD 2, PSA 110.08, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1
InChIKey: GOJBOTXFJSHHLA-RQZCQDPDSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.73, ALogP 3.74, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\CCc1ccccc1
InChIKey: ORXQZJMQACSAKN-OBGWFSINSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.31, ALogP 3.19, HBA 5, HBD 1, PSA 88.87, QED 0.59
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C
InChIKey: SRBIYQBIZXBGSS-VCHYOVAHSA-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 318.81, ALogP 2.87, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Fc1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1
InChIKey: IIJTXOFLNVEDMM-PYCFMQQDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.33, ALogP 4.09, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(Br)ccc2O)c(=O)n(C)c(=O)n1C
InChIKey: FRBFHLSIUUMUJW-REZTVBANSA-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 395.21, ALogP 0.62, HBA 7, HBD 2, PSA 105.69, QED 0.59
Compound (SMILES): FC(F)Oc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: OSDGXTXDLILUHV-GIJQJNRQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.27, ALogP 3.88, HBA 5, HBD 1, PSA 59.65, QED 0.57
Compound (SMILES): Cc1cc2ncn(/N=C/c3cccnc3)c2cc1C
InChIKey: KSMCQTZOQVGVDF-GIJQJNRQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.31, ALogP 2.93, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/C=C/c1ccccc1
InChIKey: RFABLNLMMRWDJH-JPDQMXGXSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 18454 nM (pChEMBL 4.730000019073486)
Descriptors: MW 325.34, ALogP 2.37, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)CSc1ccccn1
InChIKey: HCDGAAIJUMNFJM-VIZOYTHASA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.36, ALogP 1.37, HBA 6, HBD 1, PSA 72.17, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: DPLOYQNHJURRKD-OBGWFSINSA-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 312.37, ALogP 3.45, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccc(C(C)C)cc1
InChIKey: KSLSQISTFCURML-FBHDLOMBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.29, ALogP 4.29, HBA 4, HBD 1, PSA 58.76, QED 0.53
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccnc3)n2n1
InChIKey: RKXOWUFELIHQEL-CXUHLZMHSA-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 267.3, ALogP 1.41, HBA 6, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1
InChIKey: XVRHLVRBGIFJOU-XDOYNYLZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.46, ALogP 3.01, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccccc1
InChIKey: IXASHMYQZGCHIA-HYARGMPZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.42, ALogP 1.56, HBA 5, HBD 3, PSA 94.95, QED 0.54
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: NLQJDDJDOBWRBD-SRZZPIQSSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.24, ALogP 5.03, HBA 5, HBD 1, PSA 59.64, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1cccs1
InChIKey: BPZQQFOIQFMNFR-PKNBQFBNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.39, ALogP 2.94, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)c(Cl)nc2c1
InChIKey: UBZOBCIMZVYIEI-ZRNXJCNUSA-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 363.85, ALogP 4.45, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): COc1ccc2nc(/N=C\N(C)C)sc2c1
InChIKey: BPQXVNLXHZYSPG-GHXNOFRVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.31, ALogP 2.53, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(CC)N=C2CCCC(O)=C2C1c1ccc(OC)c(OC)c1
InChIKey: KVPKMQPBGSSMOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): COC(=O)c1cc(Br)ccc1-c1ccc(/C=N/n2nnnc2N)o1
InChIKey: RLRMMAQSZVIICE-REZTVBANSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.19, ALogP 1.95, HBA 9, HBD 1, PSA 121.42, QED 0.53
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIKey: FVGBVZPZELYCND-RQZCQDPDSA-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 320.42, ALogP 2.76, HBA 6, HBD 0, PSA 58.03, QED 0.48
Compound (SMILES): NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: HMQYLXIISDGCRR-VXLYETTFSA-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 306.33, ALogP 1.94, HBA 5, HBD 2, PSA 98.19, QED 0.57
Compound (SMILES): CSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)C2c1ccncc1
InChIKey: LTQATRDGZPXAKD-SFQUDFHCSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.45, ALogP 3.73, HBA 8, HBD 2, PSA 100.72, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccco1)n2CCOC
InChIKey: PTOWRAOAPSZNLK-HNENSFHCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.42, ALogP 2.86, HBA 7, HBD 0, PSA 83.03, QED 0.62
Compound (SMILES): Cc1ccc(C)c(/C=N/Nc2ccccn2)c1
InChIKey: ZOYINPMPDLOQJP-MHWRWJLKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.29, ALogP 3.14, HBA 3, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): COc1cc(/C=N/OCC(=O)NC2CCCCC2)ccc1OCc1ccccc1
InChIKey: RRWWPYPACRHXOA-BUVRLJJBSA-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 396.49, ALogP 4.07, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c(C)oc3ccccc23)n1
InChIKey: MEAJWAUNKLRZJL-RQZCQDPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 3.59, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(Cl)cc1
InChIKey: HXFBAUIAPYECJG-FYJGNVAPSA-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 360.84, ALogP 3.59, HBA 5, HBD 0, PSA 43.29, QED 0.74
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIKey: WDXLHSWZTNZQOO-SSDVNMTOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.4, ALogP 2.49, HBA 7, HBD 1, PSA 87.61, QED 0.53
Compound (SMILES): Cc1cc(C)c(/N=C/c2c(O)oc3ccccc3c2=O)c(C)c1
InChIKey: WGUBHJHFSCCBLI-KEBDBYFISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 4.17, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIKey: DXSXAUJWIKKAHN-JRADPHPPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 18569.03 nM (pChEMBL 4.730000019073486)
Descriptors: MW 366.35, ALogP 3.81, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): COc1ccc(OC)c(/C=N/OC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VWDPEPZHZKKLFZ-VCHYOVAHSA-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 334.76, ALogP 3.94, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1
InChIKey: OSHFXNMYWNMAMI-MRCUWXFGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.42, ALogP 2.71, HBA 8, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)C1(C)NC(C)(C)Cc2ccccc21)c1ccccc1
InChIKey: ADFBCJHCQBJMOE-PXLXIMEGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.45, ALogP 3.37, HBA 3, HBD 2, PSA 53.49, QED 0.67
Compound (SMILES): Cc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1
InChIKey: MPQZGJGATCYTDN-YBFXNURJSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 68715 nM (pChEMBL 4.159999847412109)
Descriptors: MW 292.34, ALogP 4.41, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12
InChIKey: QFXMLIDGVLULSP-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 0.9, HBA 9, HBD 0, PSA 87.71, QED 0.57
Compound (SMILES): Cc1ccccc1/C(=N/C(=O)c1ccccc1)c1ccccc1
InChIKey: BXMVTQVPYORJHG-LSDHQDQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 4.67, HBA 1, HBD 0, PSA 29.43, QED 0.65
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1
InChIKey: KTWYWLROSAXBPX-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.42, ALogP 2.19, HBA 7, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): O=C(N/N=C\c1ccccc1)c1sccc1-n1cccc1
InChIKey: BZXRGZGPWMVJIQ-ATVHPVEESA-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 295.37, ALogP 3.3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: QCNPGVAZQFRHMP-WSDLNYQXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 2.87, HBA 6, HBD 1, PSA 78.38, QED 0.57
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: YYKAIOWTGLZQLG-CIAFOILYSA-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 329.36, ALogP 2.98, HBA 5, HBD 1, PSA 75.93, QED 0.59
Compound (SMILES): C=CCN1C(=O)CS/C1=N\c1cccc(O)c1
InChIKey: MPWPVTZWXNZDSQ-SEYXRHQNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 2.14, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CCCCC(=O)N/N=C(\C)CC(=O)Nc1cc(Cl)ccc1OC
InChIKey: QXHSECJBSSPYJW-YBFXNURJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.82, ALogP 3.36, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): O=C(c1ccco1)N1CCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2Cl)CC1
InChIKey: IWWHBRBPQHVQJZ-ZBJSNUHESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 463.97, ALogP 3.59, HBA 5, HBD 0, PSA 83.19, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2cc3ccccc3o2)o1
InChIKey: XPTCAERUJHIROD-YDZHTSKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.38, ALogP 4.24, HBA 6, HBD 1, PSA 94.04, QED 0.31
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1
InChIKey: MMFWIHFLMLZMAQ-WMDMUMDLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.34, ALogP 4.64, HBA 4, HBD 1, PSA 59.92, QED 0.39
Compound (SMILES): C/C(=N/OC(=O)c1cccc(Cl)c1)c1nccs1
InChIKey: QWJKIQCMGUZDAH-NVNXTCNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.74, ALogP 3.38, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Cl)cc1
InChIKey: HIIRHKAWDYRMCN-RPECDIRHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.8, ALogP 3.32, HBA 3, HBD 1, PSA 58.53, QED 0.68
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)cc1
InChIKey: WNCJOZQZOVMYSU-KEBDBYFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.38, ALogP 1.94, HBA 7, HBD 2, PSA 115.68, QED 0.5
Compound (SMILES): CO/N=C(/CNC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: DJPRXNWXQHJHSF-HKWRFOASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.21, ALogP 3.77, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: PAQKGNKIEUYUOB-FVNHVHOESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.59, ALogP 1.21, HBA 8, HBD 2, PSA 101.2, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1ccncc1
InChIKey: FXOYCSNHVKWTTR-RGVLZGJSSA-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 325.4, ALogP 2.59, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1
InChIKey: DSFDXSJRMCRMTL-XSFVSMFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.44, ALogP 2.76, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: MKNXAZKOFZVPTJ-DJKKODMXSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.19, ALogP 4.77, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): O=C(CN1CCSCC1)N/N=C/c1ccc(Cl)cc1
InChIKey: YLBMXMIRAXVCPQ-OQLLNIDSSA-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 297.81, ALogP 1.84, HBA 4, HBD 1, PSA 44.7, QED 0.68