lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N
InChIKey: IQXWIEVGTRJIMO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.91, ALogP 5.38, HBA 5, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)Nc1ccc(F)cc1
InChIKey: CBSUNARDJKCTIH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.55, ALogP 4.85, HBA 5, HBD 2, PSA 77.93, QED 0.46
Compound (SMILES): c1ccc2sc(N3CCN(Cc4nnnn4CC4CCCO4)CC3)nc2c1
InChIKey: MIGQZAXOUUAXBP-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 385.5, ALogP 1.78, HBA 9, HBD 0, PSA 72.2, QED 0.66
Compound (SMILES): COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIKey: UHGVSVCHYIOYKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.25, ALogP 3.54, HBA 6, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: NUTITIYKYJGJGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.33, HBA 3, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): Nc1nc(N)c2nn(-c3ccc(C(=O)O)cc3)nc2n1
InChIKey: KVXBIHJXRSJPIE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.24, ALogP 0.07, HBA 8, HBD 3, PSA 145.83, QED 0.59
Compound (SMILES): CCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: RDPIPPDYPKSJQA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.32, ALogP 1.62, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1
InChIKey: XSDQOAMQONCVLG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.96, ALogP 2.69, HBA 5, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1
InChIKey: LFXXXEUGAPQALO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.55, ALogP 4.55, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O
InChIKey: PGEDVTVDANJKKT-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 276.29, ALogP 2.22, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIKey: XWEADZIKHPJPMJ-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 424.55, ALogP 1.87, HBA 8, HBD 0, PSA 86.55, QED 0.65
Compound (SMILES): CCC(C)n1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: TWYREVSRZOUUPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 4.21, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RKEOUOWGUIBWRF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.47, ALogP 2.92, HBA 9, HBD 0, PSA 95.56, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: FJZHGDHTWMAUJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.67, ALogP 5.11, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: FXSVNCBUPHSAAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.87, ALogP 4.52, HBA 3, HBD 2, PSA 27.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)c2ccccc2N(C(=O)OC)C1(C)C(=O)OCC
InChIKey: RQSALVQSWLKZPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.39, ALogP 2.93, HBA 6, HBD 0, PSA 82.14, QED 0.61
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IPGGCLIQQLHICC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 4.63, HBA 5, HBD 0, PSA 100.83, QED 0.21
Compound (SMILES): CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BLBGAQCVANDBRU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.47, ALogP 1.65, HBA 5, HBD 0, PSA 70.05, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4F)c3n2)C1
InChIKey: XIOAHTHUKVIYGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.45, ALogP 3.27, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): O=C(CCNc1ccc(Cl)cc1)c1cccs1
InChIKey: ZZZFOCAZUGVOPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.76, ALogP 4.09, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JWRZUIOPOLDRQB-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 520.29, ALogP 6.42, HBA 5, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YSGGHSDBNZOIHX-KHPPLWFESA-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 283.28, ALogP 3.06, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ccc(-c2noc(CC(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: AOATUHUBVHXTKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 5.42, HBA 3, HBD 0, PSA 38.92, QED 0.49
Compound (SMILES): CCC(C)NCCCOc1c(C)cc(C)cc1Br.O=C(O)C(=O)O
InChIKey: HQYBYEAZEVYYCI-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 314.27, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
InChIKey: XGHUJWTXGMRXEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.44, ALogP 2.74, HBA 6, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): CC(C)c1nc2ccccc2n1CC(O)COC1CCCCC1
InChIKey: XLHVWHBOXGIPJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.45, ALogP 3.87, HBA 4, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: HAVQPBDKFKRNML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.88, ALogP 5.14, HBA 5, HBD 2, PSA 82.78, QED 0.43
Compound (SMILES): O=Cc1ccc(-n2cccn2)cc1
InChIKey: PPGRDLZPSDHBIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 172.19, ALogP 1.68, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1
InChIKey: LHWVSPUTILVEAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.44, ALogP 3.63, HBA 5, HBD 3, PSA 74.5, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: YSKABPWGCVKSQR-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 385.42, ALogP 3.86, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc12
InChIKey: LHXJGGCTOOCKLZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 71.75, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2ccccc2)c1C
InChIKey: YAYDDLFQFGVDQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.46, ALogP 3.96, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: HLZGKZUXBWLWOC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.51, ALogP 2.86, HBA 6, HBD 1, PSA 109.85, QED 0.52
Compound (SMILES): O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12
InChIKey: HFVNNRWQEUJIFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.82, ALogP 4.87, HBA 5, HBD 1, PSA 76.22, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1
InChIKey: DHJVUYGFVUBFEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.23, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)N1CCc2ccccc21
InChIKey: UEDUVWHGSJZBTJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 3.53, HBA 5, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(F)cc1Cl)C2=O
InChIKey: CAXIFTBTGARQND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.69, ALogP 2.5, HBA 4, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)s1
InChIKey: LLCKPVXOQWWUCF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.6, ALogP 3.09, HBA 8, HBD 3, PSA 113.08, QED 0.49
Compound (SMILES): COC(=O)c1sccc1N=C(S)OC
InChIKey: JBOLEWGXBYDQNX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.3, ALogP 2.1, HBA 5, HBD 1, PSA 47.89, QED 0.37
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O
InChIKey: BVIMTGMHUGKZIB-VMPITWQZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.35, ALogP 0.71, HBA 9, HBD 1, PSA 122.62, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1
InChIKey: RSDMLVLCJKCMTK-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 263.34, ALogP 3.74, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cccc1C
InChIKey: XZZAXRGBINJVIG-JXMROGBWSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.25, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C(CCN1CCCC1)c1cccs1
InChIKey: GXOGJLMJTDDLLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.31, ALogP 2.42, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Nc1ccccc1Sc1cc(Cl)nnc1Cl
InChIKey: MHBYRKMAOVBKEN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 272.16, ALogP 3.52, HBA 4, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Fc1ccc(CNCc2ccco2)cc1
InChIKey: VAXZXWGDPANWJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.23, ALogP 2.71, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)cc2)no1
InChIKey: WAKQZUJXHQHOEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.22, ALogP 2.77, HBA 3, HBD 2, PSA 67.16, QED 0.84
Compound (SMILES): O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1
InChIKey: KZPBJWNYERVLRD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 4.4, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIKey: XKMWCNQSIOKJGN-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 425.51, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1
InChIKey: VWGWEZVXDNFTGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 3.75, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/C=C/Nc2ccccc2)SC1=S
InChIKey: SCCZIMZZRQKUKC-BHMUNWMQSA-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 344.5, ALogP 4.71, HBA 4, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CCCCN1C(=O)/C(=C\Nc2ccc(Cl)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: QZCOFECTTSBTNJ-SFQUDFHCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.85, ALogP 4.02, HBA 5, HBD 1, PSA 82.86, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C(C)C)CC1
InChIKey: XHHHZDZCGVLQTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.55, ALogP 4.05, HBA 8, HBD 1, PSA 122.84, QED 0.39
Compound (SMILES): C/C(NCc1ccco1)=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: SHVAODZHNWYFND-KAMYIIQDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.32, ALogP 1.93, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C
InChIKey: QLEPPTZBEWIJNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.51, ALogP 2.72, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: NOCCPZNMWKXQLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 624.44, ALogP 4.22, HBA 10, HBD 0, PSA 117.67, QED 0.31
Compound (SMILES): CC1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: JGXDNABVDRXJFG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.24, ALogP 3.36, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)Cc1ccccc1)OCC(=O)N2
InChIKey: BWKHBWIDJIKIRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.47, ALogP 2.15, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)N1CCOCC1
InChIKey: YSIWTAPSDPWDBZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.83, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): Cn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIKey: PCFAAKWHZFXLIF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.93, ALogP 3.85, HBA 7, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CN(C)CCOc1ccccc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: UACXGLOGJMSWBH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.34, ALogP 2.92, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RPTQNPTZALUCTC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.45, ALogP 4.95, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3nc2O)CC2CCCO2)cc1
InChIKey: SUKXMTASGWPVDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.52, ALogP 4.18, HBA 7, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): CCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: CPAZNRFBIAFEIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.73, ALogP 2.91, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccnc1
InChIKey: BTALRBAFSYYUKB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.45, ALogP 1.56, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O
InChIKey: XZUSGTNPSHIMTK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.48, ALogP 2.34, HBA 5, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: FOHKYBGQFPYEOE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.32, ALogP 1.94, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1
InChIKey: XXLKVGMFWLLNDZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.46, ALogP 3.53, HBA 7, HBD 1, PSA 104.7, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C=O)c2sc(C)cc2n1C
InChIKey: XBWYWSXMFBXRNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.31, ALogP 2.54, HBA 5, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1
InChIKey: YWJVETIJWPSCGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.47, ALogP 3.19, HBA 7, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC2CCCO2)o1
InChIKey: LCROQSJMLFHUPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.85, ALogP 4, HBA 5, HBD 1, PSA 79.98, QED 0.77
Compound (SMILES): OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O
InChIKey: WOGBNISMMIOPAZ-UHFFFAOYSA-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 402.4, ALogP -2.53, HBA 10, HBD 6, PSA 158.3, QED 0.3
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIKey: OEWMLSXMFBYVSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.56, ALogP 3.35, HBA 9, HBD 1, PSA 103.41, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1
InChIKey: DWZNYABZZFDTKW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.35, ALogP 2.19, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1
InChIKey: CVBNMIDSDMQHMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.61, ALogP 4.21, HBA 6, HBD 1, PSA 61.61, QED 0.58
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DQKMZLUJASMYTM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.34, ALogP 3.02, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1
InChIKey: PLADIFZVYIXMOV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.98, ALogP 3.9, HBA 8, HBD 1, PSA 101.91, QED 0.47
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: DGFURMWXGGKROK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.51, ALogP 2.63, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIKey: KURIUJZCWTWJMB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.77, ALogP 5.05, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: CVDYFIAXWFUOFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.48, ALogP 3.79, HBA 6, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCCC2)cc1
InChIKey: OOAKCOSZZXNOFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.55, ALogP 4.99, HBA 3, HBD 3, PSA 73.47, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)c1
InChIKey: APJOSIGSDGFGPD-BUHFOSPRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 12315 nM (pChEMBL 4.909999847412109)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(NC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1Cl
InChIKey: KSFBBHZWFNSIFH-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 444.29, ALogP 6.39, HBA 5, HBD 1, PSA 60.18, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: MFQHVSDQUZGZCG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: QAFGGRLDPGUHDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.44, ALogP 3.92, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: BOEIAUSQVSTKFK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.43, ALogP 4.62, HBA 6, HBD 1, PSA 78.67, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: DWJNWVICUPNAFY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.32, ALogP 2.18, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC
InChIKey: VLQXXBOPBBUUNK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.56, ALogP -0.04, HBA 9, HBD 2, PSA 141.09, QED 0.35