lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4cc(C)ccc4[nH]3)cn2)s1
InChIKey: WGZOTZQOQDPJHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.53, ALogP 4.08, HBA 7, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCC1
InChIKey: TXYIUQYOJRGGRI-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 2.84, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)c(O)c1
InChIKey: NHGHMZLNFJCXSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 3.48, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CC3)n2)cc1OC
InChIKey: BMFNILFFQZPOMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.45, ALogP 3.01, HBA 6, HBD 1, PSA 84.24, QED 0.76
Compound (SMILES): Cc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1
InChIKey: CAQJPLZDSDJUFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.34, ALogP 5.05, HBA 5, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.OC(CON=C1c2ccccc2-c2ccccc21)CN1CCNCC1
InChIKey: PVWTXFWQKHIREP-UHFFFAOYSA-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  62700 nM (pChEMBL 4.203000068664551)
Descriptors: MW 337.42, ALogP 1.7, HBA 5, HBD 2, PSA 57.09, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C1OC2[C@@H](C)[C@H]1C
InChIKey: RNIZTMIJCBCDBR-QSMDCUAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.45, ALogP 4.51, HBA 7, HBD 0, PSA 64.61, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIKey: RPYBGVAFQKGJLP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1360 nM (pChEMBL 5.866000175476074)
Descriptors: MW 424.53, ALogP 2.5, HBA 7, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCOC(C)C)c3c2c1
InChIKey: ZEOWTXXHKVZLIU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.41, ALogP 2.38, HBA 6, HBD 1, PSA 86.36, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIKey: BYFGRYLYFBKQEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.65, ALogP 2.58, HBA 6, HBD 0, PSA 108.9, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: OOYDYMMANULROT-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6646 nM (pChEMBL 5.177000045776367)
Descriptors: MW 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: NSIOGGRBQCULCL-RLRFCYPDSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.58, ALogP 5.38, HBA 5, HBD 1, PSA 73.81, QED 0.66
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: CNOJCFXTCYLZJM-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12
InChIKey: OFBBFPIEKKOPBS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.38, ALogP 3.71, HBA 5, HBD 0, PSA 52.81, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C
InChIKey: OHTLIWXVZNZOLE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccco1
InChIKey: FLNKMHRHZKBOHW-VMPITWQZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.12, ALogP 3.94, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KZBWTJQUDSKHBE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.92, ALogP 4.27, HBA 3, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)COc2ccc(Cl)cc2Cl)sc(=S)n1C
InChIKey: YSVVCANEZWRPTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.37, ALogP 4.18, HBA 7, HBD 2, PSA 81.59, QED 0.49
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: ZEUFAGMUQAKCPC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.09, HBA 7, HBD 1, PSA 73.85, QED 0.58
Compound (SMILES): Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: DENCTBQWGOIMSE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: YEKTZLFWHMWAOA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: FYLUKCVCKGVMPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.31, ALogP 0.81, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1
InChIKey: WBVOLKCAUFJUCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 2.12, HBA 9, HBD 3, PSA 110.65, QED 0.53
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC
InChIKey: CEZSMBXZPUWXEI-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.94, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OBFCUFFATXTFJZ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6530 nM (pChEMBL 5.184999942779541)
Descriptors: MW 436.77, ALogP 6.31, HBA 4, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): CC(CO)Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: PFXIAXZFHKORFS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.53, ALogP 4.27, HBA 6, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CC(c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cccnc1
InChIKey: JWONNKIJANQQNA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 4.34, HBA 6, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21
InChIKey: WDZJTYHGYYRFOK-QBFSEMIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 1.6, HBA 3, HBD 1, PSA 87.19, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1OCCOCCOc1ccccc1C(C)=O
InChIKey: WUOUMLJRYWOWRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.39, ALogP 3.57, HBA 5, HBD 0, PSA 61.83, QED 0.49
Compound (SMILES): CCc1cc2c(O)c(-c3ccon3)c(=N)oc2cc1OC
InChIKey: XCHXPEYJZPYNRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.29, ALogP 2.84, HBA 6, HBD 2, PSA 92.48, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1
InChIKey: MPHATOFYQKMUQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.68, ALogP 4.5, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: RCNUPZGEQGVAFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.4, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1
InChIKey: GRSLGUOGJIFECH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.45, ALogP 3.72, HBA 5, HBD 0, PSA 97.59, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ROEMTLQTMPDWON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.32, ALogP 3.15, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: FCIKRWIZHRTQND-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 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1cccc(F)c1
InChIKey: BQRQCGRSMWJIPH-SEYXRHQNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C
InChIKey: PJZBEMKNXODCIJ-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 348.42, ALogP 3.42, HBA 5, HBD 2, PSA 92.43, QED 0.78
Compound (SMILES): CCCOc1ccc(C(=O)C(CCC(CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1.Cl
InChIKey: MFKLIPXMBOATPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.25
Compound (SMILES): CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1cccs1
InChIKey: GMXUNYDBJFTWLY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.6, ALogP 5.7, HBA 9, HBD 1, PSA 76.72, QED 0.33
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: OLWYVNNSBYTRDY-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 490.6, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: SGGQBTHMXMJMPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.51, ALogP 3.92, HBA 6, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): c1cnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1
InChIKey: QIZBPKZQRGXDOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.37, ALogP 2.49, HBA 7, HBD 0, PSA 71.18, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC1
InChIKey: WDOHOJKRMUSCNW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.51, ALogP 2.08, HBA 7, HBD 0, PSA 82.13, QED 0.46
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Br)cc1
InChIKey: AJPALZYAKSQXKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.35, ALogP 6.3, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S)n2CC
InChIKey: FBRKJRIPNIJZRZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.45, ALogP 2.38, HBA 5, HBD 1, PSA 55.2, QED 0.86
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1
InChIKey: STGROPKKZNMECS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 552.74, ALogP 4.28, HBA 7, HBD 1, PSA 102.01, QED 0.34
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(NN)c([N+](=O)[O-])c1
InChIKey: OVNOHJNMSCYNTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.31, ALogP 2.67, HBA 6, HBD 2, PSA 102.67, QED 0.33
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC1CC1
InChIKey: INWUDZDVPWOYCB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.53, ALogP 3.58, HBA 8, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N
InChIKey: GDTOXWMNUZDSTB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.44, ALogP 2.61, HBA 7, HBD 1, PSA 90.35, QED 0.78
Compound (SMILES): O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1
InChIKey: WROCSSQNONYXNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.44, ALogP 0.86, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: YTRFUPJVVWKJTJ-FOWTUZBSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.95, ALogP 3.1, HBA 4, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: LMQKQGLMOSZHOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.45, ALogP 2.68, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: SHTYTKCOCMRFDR-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 355.48, ALogP 4.27, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccco3)C2=O)cc1
InChIKey: MVFGYEGISABJBI-NTEUORMPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.32, ALogP 2.12, HBA 4, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): CCOc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2cncn2)cc1
InChIKey: JXBBURDQMAXCGB-WYMLVPIESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.64, ALogP 4.08, HBA 7, HBD 1, PSA 95.11, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IRTCFTCONSZBBX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.7, ALogP 3.09, HBA 4, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1
InChIKey: YGDOMLUEIAXTEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.83, ALogP 3.37, HBA 6, HBD 2, PSA 85.83, QED 0.67
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1
InChIKey: FTLWUWIALIQVHE-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 1.15, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(NC(C)=O)cc3)C12C#N
InChIKey: JPTLDLHITTZRAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 133.52, QED 0.74
Compound (SMILES): Cc1ccc2nc3c(O)n(CCc4c[nH]cn4)cnc-3c2c1
InChIKey: POXFTBLCUGDBKH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.33, ALogP 2.52, HBA 5, HBD 2, PSA 79.62, QED 0.61
Compound (SMILES): O=C(O)CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: VYBMUZYWZUECGK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.37, ALogP 0.84, HBA 8, HBD 1, PSA 160.96, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
InChIKey: KZQPDSCZYFNVKY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35865 nM (pChEMBL 4.445000171661377)
Descriptors: MW 390.74, ALogP 3.28, HBA 8, HBD 1, PSA 146.99, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIKey: CFQPOFALRDIOHO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.32, ALogP 4.12, HBA 4, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: PZJURAQRLPSVOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.47, ALogP 3.84, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIKey: SQHZDLDRIMPJDR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.62, ALogP 4.84, HBA 8, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): CCC(C(=O)NCc1ccco1)n1nc(-c2ccc(OC)cc2)ccc1=O
InChIKey: LJZNDNPHWOGFBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP 2.78, HBA 6, HBD 1, PSA 86.36, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1
InChIKey: MADSILDGUOMWBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.49, ALogP 5.15, HBA 7, HBD 1, PSA 124.84, QED 0.19
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O
InChIKey: GGVWRPCIKKOFML-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.31, ALogP 3.94, HBA 5, HBD 1, PSA 88.33, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)CCc3ccco3)c(C)n2n1
InChIKey: VCINWMGQKDKGHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.55, ALogP 4.68, HBA 6, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
InChIKey: KTTAQVUVZWEFEQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.78, ALogP 3.45, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: FGPQHXPCZCZXMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.33, ALogP 1.22, HBA 8, HBD 1, PSA 119.83, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WVQODCPXOCIDGU-VMPITWQZSA-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 351.41, ALogP 1.45, HBA 5, HBD 3, PSA 114.43, QED 0.57
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIKey: MYODLMXVGCTVEB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 2.91, HBA 5, HBD 1, PSA 56.92, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2onc(C)c2Cl)cc1
InChIKey: XGTYSBLRNQWNOZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.69, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCC1SC(NC(=O)c2ccc(Cl)c(Cl)c2)=NC1=O
InChIKey: QBMPAHXTZPYQRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.2, ALogP 3.13, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: PJDUFKAOMSSNDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.81, ALogP 4.39, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: JGYONLFUWWKGJN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1
InChIKey: NLBCTXFSWJUTED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.49, ALogP 3.67, HBA 6, HBD 1, PSA 50.91, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3ncnn23)cc1OC
InChIKey: UTXCODWBMMXAMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.26, ALogP 4.24, HBA 6, HBD 0, PSA 61.54, QED 0.5
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC
InChIKey: ZHKJMOMXIMPUDL-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 346.39, ALogP 2.97, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIKey: ORONAIOYWXJTOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.46, ALogP 3.43, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): Cc1cccc(-c2nc(NCCCN(C)C)c3ccccc3n2)c1.Cl
InChIKey: LODPYXMNWBWYLR-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  21350 nM (pChEMBL 4.671000003814697)
Descriptors: MW 320.44, ALogP 3.97, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): O=C(O)c1c(O)nc2c(oc3ccccc32)c1-c1ccccc1
InChIKey: UDIMHEDOWCIESR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.29, ALogP 4.05, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: UJVSHAAHIHWJAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 3.46, HBA 6, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)c1
InChIKey: NRFCCJOWINZJFI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.42, ALogP 2.44, HBA 5, HBD 3, PSA 113.18, QED 0.53