lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: GNYKFDWOQKNBQH-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 455.97, ALogP 3.24, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc2ccccc2o1
InChIKey: LJORFUVTERRAAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.49, ALogP 4.65, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1
InChIKey: RFARKCRPSYYBOT-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 295.39, ALogP 3.57, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: MHFZZDTXJQARDK-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 357.44, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CSc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KQNLSBFRXHXIFO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67486 nM (pChEMBL 4.171000003814697)
Descriptors: MW 269.33, ALogP 3.52, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): N#CC(C#N)C(c1ccsc1)c1c(-c2ccccc2)n[nH]c1O
InChIKey: VXSSLOQWIIHATK-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 320.38, ALogP 3.64, HBA 5, HBD 2, PSA 96.49, QED 0.77
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIKey: CBBGUETWGGRLRT-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 463.55, ALogP 1.87, HBA 10, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: BBCAMNKOGCUIBX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.52, ALogP 3.54, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=NCCN2CCOCC2)ccc1N1CCOCC1
InChIKey: LYXDCHMCQXLWGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 535.69, ALogP 2.36, HBA 8, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1
InChIKey: BUPBXYYIDSJAKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 2.89, HBA 6, HBD 0, PSA 61.94, QED 0.58
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1
InChIKey: GOQSTSFPPSYIMO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccc(OC)cc12.I
InChIKey: XMFUONOUOOGTDW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.44, ALogP 3.41, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIKey: DYJJXSMRDJNTNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8960 nM (pChEMBL 5.047999858856201)
Descriptors: MW 486.41, ALogP 3.62, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: FXVYSKNHJVPCAV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.54, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: LDUZUUCPFHFOCK-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 326.42, ALogP 4.54, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
InChIKey: RMTHAUAHUUYLDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.31, ALogP 4.58, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1.O=C(O)C(=O)O
InChIKey: YIDQEMOLJUOFMF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.81, ALogP 4.07, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: HXOWVUPIWNLELW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 3.44, HBA 5, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DFIQCJWMCZBRTG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.5, ALogP 4.78, HBA 7, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1
InChIKey: ZUAIXFPKIUQWRR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.78, ALogP 4.46, HBA 3, HBD 0, PSA 41.79, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIKey: CFGHRAUIXLZNBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.53, ALogP 5.39, HBA 7, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC
InChIKey: SUADLPFURMFDRS-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 386.5, ALogP 4.23, HBA 8, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IMKPYTCMVJEEEH-CZIZESTLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.57, ALogP 2.69, HBA 8, HBD 1, PSA 104.85, QED 0.43
Compound (SMILES): Cc1ccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)cc1
InChIKey: OSXRNLMMTUAVLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cnc2n(c1=O)CCS2
InChIKey: JNCIKQSEXORNGZ-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 340.41, ALogP 1.8, HBA 5, HBD 2, PSA 79.78, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1
InChIKey: BCUZSUHKKVFCBO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.79, ALogP 4.37, HBA 5, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O
InChIKey: QVNFTRJQBGOJLD-LCYFTJDESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.88, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1
InChIKey: HRWJGXIYQYXHPZ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 260.34, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cccc2cc3c(=O)n(-c4ccccc4)nc-3oc12
InChIKey: XATUYNYKDFYZMG-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 292.29, ALogP 3.09, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
InChIKey: FXCHHPMETQQPRQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.76, ALogP 4.52, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1
InChIKey: KTIRLSQWNNDYJT-BQYQJAHWSA-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 242.28, ALogP 2.94, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: SUDKDBNLSGILSB-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 297.72, ALogP 2.89, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccccc1OC
InChIKey: KWJZFBWEMDGEMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.89, ALogP 4.31, HBA 6, HBD 1, PSA 82.15, QED 0.55
Compound (SMILES): COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIKey: JYEPINIBVFPXMB-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 307.73, ALogP 2.14, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: JRROVPGSGCFRFE-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 428.47, ALogP 5.33, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: GYCCOLGXVVRUMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.4, HBA 6, HBD 2, PSA 90.38, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC
InChIKey: HKEZTFCKZOQEKN-RMKNXTFCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.56, ALogP 3.22, HBA 8, HBD 1, PSA 107.06, QED 0.5
Compound (SMILES): CCCCC1(Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: WRVNPBBTMQTXBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: VSSDSYPEVXBUNQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.5, ALogP 4.12, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O
InChIKey: VRXQPMQGSLAAMW-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 315.37, ALogP 0.82, HBA 4, HBD 1, PSA 83.71, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccccc1.O=C(O)C(=O)O
InChIKey: XNFYLKZQXMYUDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.6, ALogP 2.28, HBA 6, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: UQENXQJYWKJQRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.45, ALogP 2.06, HBA 6, HBD 0, PSA 70, QED 0.74
Compound (SMILES): O=C1CCCc2nc3c(cc21)C(O)Oc1c-3ccc2ccccc12
InChIKey: IZUYABJCNMAGBM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.34, ALogP 3.8, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): Cc1cc(O)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)o1
InChIKey: QBKJIWKPHMAASG-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 344.15, ALogP 3.37, HBA 5, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1nnnn1-c1ccccc1S(C)(=O)=O
InChIKey: VDDMZRUCSHJUEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.36, ALogP -0.14, HBA 8, HBD 0, PSA 111.88, QED 0.77
Compound (SMILES): CCOC(=O)c1cccc(NC(S)=NCc2ccc(C)cc2)c1
InChIKey: YMTPKUPBQIHZSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.44, ALogP 4.07, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: XGDLNAPVTBVLGM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.44, ALogP 3.73, HBA 6, HBD 2, PSA 56.73, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCCN(c2ncccn2)C1
InChIKey: XVKAOJPLBQBVAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C
InChIKey: RRWNJXITCKJFGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 3.7, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ICDBHDROFOMQCO-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 358.38, ALogP 1.85, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: MTPZVQAASKGXSP-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 371.48, ALogP 3.83, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SCC(=O)O)nc(O)c23)CO1
InChIKey: YCEKCIAMUMQHLW-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 340.43, ALogP 2.82, HBA 7, HBD 2, PSA 92.54, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: GIZMYFGQFZPJAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.44, ALogP 2.78, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BXGHWSZPHFTVSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.22, ALogP 4.16, HBA 5, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1CCCO
InChIKey: VTUTUHUPXFVRSZ-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 383.5, ALogP 3.68, HBA 7, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIKey: AMPNGSZBNPNLCY-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 343.82, ALogP 3.86, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: PEHHTSSJQUEPNT-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 403.96, ALogP 4.42, HBA 5, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1
InChIKey: RBPOBTSQCLLQRK-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 390.4, ALogP 3.56, HBA 6, HBD 1, PSA 82.82, QED 0.57
Compound (SMILES): Fc1cccc(CSc2nc3ccc[nH]c-3n2)c1
InChIKey: JAXBGCZETGOOMH-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 259.31, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: DVGXHXCVIQKHOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 2.44, HBA 6, HBD 2, PSA 100.34, QED 0.45
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCCCn4ccnc4)n3C)c(=O)n2c1
InChIKey: VEPFFALGQKWZRR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): CCn1ccnc1CNCc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1
InChIKey: VRMSZIGXIQEEBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.52, ALogP 4.66, HBA 5, HBD 1, PSA 47.67, QED 0.5
Compound (SMILES): CCCCCCSc1ncc(C#N)c(N)n1
InChIKey: XJPGUJFEBPPBMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.34, ALogP 2.6, HBA 5, HBD 1, PSA 75.59, QED 0.47
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: SXSFLAZCMCLLEC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.36, ALogP 3.42, HBA 5, HBD 0, PSA 68.38, QED 0.49
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2ccccc2s1
InChIKey: QNJUFBLXCPQTHI-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 274.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(CNCC1CCCO1)NCc1ccco1.O=C(O)C(=O)O
InChIKey: OFEOWPWKFDFPKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.29, ALogP 0.66, HBA 4, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIKey: JWZJYZBSAXFEFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.51, ALogP 3.65, HBA 10, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCCC2=O)cc1
InChIKey: YWWIHHSFVKZDAO-ACCUITESSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.32, ALogP 3.28, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc2ccccc2c1
InChIKey: GEWWLRYGMYJUOD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.37, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1
InChIKey: ZGJDAPJZYVBINA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.26, ALogP 1.82, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CCCCCCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: HTEVUIFIPQXZPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.45, ALogP 3.89, HBA 6, HBD 2, PSA 84.92, QED 0.44
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3ccccc3C#N)nc(O)c2c1C
InChIKey: DTJUQPZHTMALSZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 384.49, ALogP 3.76, HBA 7, HBD 2, PSA 98.9, QED 0.69
Compound (SMILES): Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21
InChIKey: UFBRFYSBIQOKOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.29, ALogP 3.3, HBA 6, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n3nc(CCn4nc(C)cc4C)nc3c3ccccc32)c1
InChIKey: HXPCJQSXXOOILM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.52, ALogP 3.05, HBA 8, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIKey: ONJGCFWPRMOPJQ-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 470.59, ALogP 6.33, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12
InChIKey: WMFDCMTYCGPZOP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 312.19, ALogP 4.16, HBA 2, HBD 0, PSA 30.21, QED 0.38
Compound (SMILES): COc1ccc(CN2CN(C(C)C)CSC2=S)cc1
InChIKey: IPRSOGPPWAWTSJ-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 296.46, ALogP 3.15, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccn3)c(C)o2)cc1
InChIKey: GODWRFIRFLSTMB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.47, ALogP 2.92, HBA 5, HBD 1, PSA 91.08, QED 0.63
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3ccc(Br)cc23)C1
InChIKey: NNEVMBDBIWBOIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.3, ALogP 4.8, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1
InChIKey: YACADTMYZRABHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.32, ALogP 2.78, HBA 5, HBD 0, PSA 48.09, QED 0.78
Compound (SMILES): O=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
InChIKey: PICRJXTUDZSREB-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 344.76, ALogP 2.55, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccco4)ncnc32)c1
InChIKey: MSCRCGPMXVKEBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.33, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIKey: PGIFIWYBJSFWRM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IGBRCZHGFVMFCR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LEF CellSensor assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 230.29, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cnccn1
InChIKey: FKKYYOCRHBFNMW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 76472 nM (pChEMBL 4.119999885559082)
Descriptors: MW 287.24, ALogP 0.46, HBA 6, HBD 2, PSA 127.12, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2
InChIKey: WXIIMGMKPKXCJW-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 486.6, ALogP 4.24, HBA 7, HBD 0, PSA 83.69, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2
InChIKey: HACFZLKPIVLXCH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.48, ALogP 2.54, HBA 8, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VWBWVZNARLZMOM-MKXGPGLRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.4, ALogP 2.18, HBA 5, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2.Cl
InChIKey: HHDDOAQWJAYYSX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.33, ALogP 4.88, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)S/C(=C\N(C)C)C1=O
InChIKey: GEXJJNBTMNBSOH-VURMDHGXSA-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 241.31, ALogP 1.54, HBA 5, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: UFBXKTSJVCPAQD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.78, ALogP 3.31, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=c1c(Cl)cc(Cl)nn1-c1ccccc1
InChIKey: SPBXHODOBMVHQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77