lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1
InChIKey: FJEQSNOGJXPASP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.67, ALogP 2.52, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)N(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: UZQSSUIWLQYLTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.4, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.89
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(OC)cc3)CC2=O)cc1
InChIKey: NWFLMCBSZQJVSC-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 499.61, ALogP 5.82, HBA 6, HBD 0, PSA 65.82, QED 0.24
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: KCIHGOYYVGCCKT-CJLVFECKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.56, ALogP 4.21, HBA 4, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): N=C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1nc2ccccc2o1
InChIKey: MENJFEGVUWBRSC-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 399.41, ALogP 3.86, HBA 5, HBD 4, PSA 120.11, QED 0.31
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(\C)NCc2ccco2)C1=O
InChIKey: JGBZZIVJGBOMPM-LUAWRHEFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.29, ALogP 0.91, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIKey: ZNGSWWBLRUGTDZ-IJHRGXPZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 497.64, ALogP 0.69, HBA 6, HBD 1, PSA 120.93, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIKey: RCNOQRRCOLVPTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.52, ALogP 3.48, HBA 5, HBD 1, PSA 96.44, QED 0.62
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIKey: ZPGYTRCSZLHPEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCCCC1c1cccnc1
InChIKey: LDIQUBQCZXVWOK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.48, ALogP 3.62, HBA 4, HBD 0, PSA 59.5, QED 0.84
Compound (SMILES): COc1ccc(C2=NCC(CSc3nccc(O)n3)S2)cc1
InChIKey: XZTQIQNTQMAHRJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.44, ALogP 2.85, HBA 7, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): CCCC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIKey: ZAYJGHLXXRLXJI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.41, ALogP 2.42, HBA 5, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RMXLGUZSFUHRAL-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 356.44, ALogP 1, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1cccc(Cl)c1.Cl
InChIKey: IZEZQIUPUFZCQU-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): COc1ccc(-n2c(SCc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIKey: FXEIKIOOIVLRRU-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.52, ALogP 5.32, HBA 6, HBD 1, PSA 69.14, QED 0.27
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: RCCGLPAFSAEUFD-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 529.01, ALogP 4.91, HBA 6, HBD 1, PSA 113.61, QED 0.23
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: YKZILFIZUSNMFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.82, ALogP 3.28, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1
InChIKey: WMIZYAHCOXAZGT-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 269.3, ALogP 1.34, HBA 5, HBD 0, PSA 48.93, QED 0.67
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: YSCSYIIMEUAKFL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 558.52, ALogP 3.47, HBA 10, HBD 2, PSA 157.6, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)c2cnccn2)n1
InChIKey: AKHIEAVJDMFXPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1
InChIKey: ULCMOXXCFHCXAF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.38, ALogP 1.76, HBA 7, HBD 3, PSA 124.16, QED 0.61
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCOCCO)CC3)C2=O)c1
InChIKey: QWBUDBWLGQXCTR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.87, ALogP 0.95, HBA 6, HBD 1, PSA 73.32, QED 0.55
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1
InChIKey: HEMZSSJKQWROBJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.39, ALogP 0.64, HBA 6, HBD 1, PSA 72.39, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc3nc(O)ccc3c2)C1
InChIKey: LSUNLZSFYQZKGI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.47, ALogP 3.12, HBA 5, HBD 2, PSA 99.6, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIKey: QDXAEGNHQYPGGE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.31, ALogP 3.38, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: AYZLIRVJAALWJF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.38, ALogP 1.31, HBA 5, HBD 1, PSA 80.1, QED 0.77
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: ZWNMTGDJVLSHBG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.86, ALogP 3.9, HBA 5, HBD 0, PSA 75.77, QED 0.64
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: MATDNLPOOICNFI-BQYQJAHWSA-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 310.18, ALogP 4.51, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(CCS)[nH]c2n(C)c1=O
InChIKey: MCOOBAUNPPDZOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.29, ALogP -0.57, HBA 6, HBD 2, PSA 72.68, QED 0.69
Compound (SMILES): CCn1cc(C2=NC(c3ccccc3)CO2)c2ccccc21
InChIKey: DMNNCTYBAVBERL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 4.18, HBA 3, HBD 0, PSA 26.52, QED 0.71
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIKey: JOMDZBIQDVFSGX-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 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): O=C(CNc1ccccc1Cl)c1ccc(Br)cc1
InChIKey: SLDLOBWEFLKNRB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21
InChIKey: TZWDPFZKHIIADA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 414.47, ALogP 3.22, HBA 7, HBD 1, PSA 103.16, QED 0.69
Compound (SMILES): CC(C)NCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: OPSLBAMPRXCHOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.42, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1cc(C)c(N(C(C)=O)c2ccccc2)c(C)c1
InChIKey: WPINVFBMZWDBFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 4, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2ccoc2C)cc1OC
InChIKey: XERPTSKCMYOKHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.39, ALogP 2.65, HBA 5, HBD 3, PSA 85.09, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)c1ncnc2c1nnn2C
InChIKey: ULBOYYVWNAXQTB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 268.32, ALogP 1.78, HBA 6, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1
InChIKey: MDHORTJUEZUNRW-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 402.52, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1
InChIKey: QJWIRXLSLVVFRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.37, ALogP 4.22, HBA 6, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1
InChIKey: GYEPNOBNSQIHQL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.42, ALogP 3.64, HBA 7, HBD 1, PSA 85.94, QED 0.43
Compound (SMILES): c1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: XKFISZJYSOEPLJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)Cc1ccccc1
InChIKey: KTANCLWFWIVXSU-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 268.32, ALogP 1.62, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC1=C(C#N)C(=O)OC(C)(C)C1
InChIKey: ZOXMUJGZDRCBIV-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10123 nM (pChEMBL 5)
Descriptors: MW 165.19, ALogP 1.55, HBA 3, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1
InChIKey: OIHKBCKKQMUHCL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.51, ALogP 5.17, HBA 4, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): CCC(CO)n1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: NXHLWUWLYVEPPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 2.02, HBA 6, HBD 2, PSA 76.48, QED 0.83
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCC1
InChIKey: ZKIWWIPUSMTEEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.36, ALogP 3.26, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): Cc1c(C(C)(C)C)c(C=S)n2ccccc12
InChIKey: SVZMMZLVEAPILD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 4.41, QED 0.67
Compound (SMILES): O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: CHMQQIFPOIZPIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.9, ALogP 3.02, HBA 5, HBD 1, PSA 61.34, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc(C)c1C
InChIKey: PGFDRDAQTRQOFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.86, ALogP 4.51, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1
InChIKey: KZPLTYKLNLPYFO-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 401.46, ALogP 0.57, HBA 12, HBD 1, PSA 129.99, QED 0.58
Compound (SMILES): Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP 4.89, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O
InChIKey: RWNSWHWGBCMHEI-KNTRCKAVSA-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 442.52, ALogP 2.37, HBA 7, HBD 1, PSA 93.74, QED 0.48
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C1CCCC1
InChIKey: ZOWLTPUWIYPXAX-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 439.48, ALogP 4.17, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccco1
InChIKey: GZLFCAJSXRIEDL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.23, ALogP 3.05, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CCn1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)cn1
InChIKey: MWVYEMRUAFRYQT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.75, ALogP 2.5, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): Cc1cnc(NC(=O)Cc2ccc(Br)cc2)s1
InChIKey: XEMYTRCGCBAPHF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1154 nM (pChEMBL 5.938000202178955)
Descriptors: MW 311.2, ALogP 3.4, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCCCNC(=O)Nc1ccnn1C1CCCCC1
InChIKey: GAHVFJPZNZTMMQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.37, ALogP 3.31, HBA 3, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cccc1c32
InChIKey: VOYIDWUPRXEHNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.51, ALogP 4, HBA 4, HBD 2, PSA 66.62, QED 0.64
Compound (SMILES): Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIKey: TXUBQPFWUJOVLN-DHZHZOJOSA-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 346.25, ALogP 3.65, HBA 3, HBD 1, PSA 54.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC2CCCCCN12
InChIKey: KNPFCIQCLDTMEY-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 216.28, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QPRRJLSXXQCRNJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.3, ALogP 1.64, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1
InChIKey: KPQBNFFZNNXBIG-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 450.52, ALogP 2.31, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCCCC2)cc1
InChIKey: LZPMGRQPLJQWSK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.45, ALogP 2.05, HBA 7, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1
InChIKey: AZCQNYUYYYCTAH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.32, ALogP 2.12, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: SISPEBJQFYTMFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CCCCOc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: DOQZZAJWWVCPRO-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.45, ALogP 2.98, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): CC(=O)O.Fc1ccc(NC(S)=Nc2cccnc2)cc1
InChIKey: ADHZIYXDUQGPJX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP 3.25, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1
InChIKey: RKCKEIDWAMNDPU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 3.42, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): Cn1ncc2nnn(-c3ccccc3)c(=O)c21
InChIKey: OUVIPUXCTSZLHE-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 227.23, ALogP 0.51, HBA 6, HBD 0, PSA 65.6, QED 0.61
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: JNXJCNKEVORZTL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.33, ALogP 2.7, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1Br
InChIKey: IPZAPACCSYFGHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.38, ALogP 3.34, HBA 4, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc(N)n1
InChIKey: WMTCAESMDUPUHW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.32, ALogP 1.94, HBA 3, HBD 3, PSA 63.3, QED 0.32
Compound (SMILES): COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1OC
InChIKey: KCZGWHHRTYCFOQ-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 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(COc3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: IWXLJIBQPYRLHH-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.59, ALogP 5.05, HBA 4, HBD 0, PSA 44.34, QED 0.39
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: FZYXWEINNFSDTL-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 303.4, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cccc([N+](=O)[O-])c1
InChIKey: YHJBDVZXEZEDHD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.35, ALogP 2.28, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): NNC(=O)c1ccc(CN2CCCCC2)o1
InChIKey: LOYHPTLRLLWTII-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 223.28, ALogP 0.87, HBA 4, HBD 2, PSA 71.5, QED 0.45
Compound (SMILES): CCCCC#CC1C=CC(Oc2cc(OC)c(OC)c(OC)c2)C(COC(=O)OCC)O1
InChIKey: AMVKWTQCXHLFRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.51, ALogP 4.15, HBA 8, HBD 0, PSA 81.68, QED 0.23
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: TUNRSMOJVCXESH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OKAVURPBQMHPDW-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 514.65, ALogP 0.43, HBA 7, HBD 4, PSA 178.52, QED 0.3
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: HNVRMUGZXVKTJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.48, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: PVWLWZXQPXYFNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.28, ALogP 3.17, HBA 6, HBD 1, PSA 115.61, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: SJGKORVQBJFCPY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.43, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): C=CCn1c(SC2CCOC2=O)nc2scc(C3CC3)c2c1=O
InChIKey: TUTOTIUSRKDSNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 2.93, HBA 7, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CCCSc1cc(N)cc([N+](=O)[O-])c1
InChIKey: WHOCGHKSHYHXDO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 75556 nM (pChEMBL 4.119999885559082)
Descriptors: MW 212.27, ALogP 2.68, HBA 4, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1
InChIKey: YAMOFPFNEWECGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.22, HBA 8, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CCC(CC)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: YFPUHSYNJUXUOI-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 295.43, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1
InChIKey: HOBGVFQTDJGOTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.38, ALogP 1.44, HBA 5, HBD 2, PSA 97.64, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)CC1
InChIKey: ABHAGRUWWMIGGT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.54, ALogP 1.29, HBA 5, HBD 1, PSA 72.96, QED 0.81