lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccccc1)oc1ccccc12
InChIKey: KBRZXDDDZQCSCA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 5.24, HBA 3, HBD 2, PSA 63.5, QED 0.54
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O
InChIKey: XPAFMRRGWRZLTL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.58, ALogP 4.79, HBA 8, HBD 0, PSA 82.14, QED 0.43
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: GCXRVHKLLNXRIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.89, ALogP 3.43, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1
InChIKey: FCUTYWQQXVXHAJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 3.82, HBA 6, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCc1cc(OCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIKey: DROAQECZOKZIAG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.74, ALogP 2.84, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(CNc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VPWGLSWEGSMGSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.26, ALogP 2.89, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1
InChIKey: ZCDAROOEPIFQOK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.4, ALogP 3.18, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): COc1ccc2nc(NCc3cccnc3)sc2c1
InChIKey: DSICKTQWQGVROG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.35, ALogP 3.31, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: BAQCVHSZAYPNKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC
InChIKey: FLZYLNSNQFIKIF-PKNBQFBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.5, ALogP 1.68, HBA 10, HBD 1, PSA 131.85, QED 0.23
Compound (SMILES): COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
InChIKey: TZZBUGIBARZTFY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.26, ALogP 4.56, HBA 5, HBD 0, PSA 52.83, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)C1
InChIKey: JGCYTNYDQKZBHZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.45, ALogP 1.97, HBA 7, HBD 0, PSA 87.07, QED 0.71
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl
InChIKey: AINBGVWINWHKGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.88, ALogP 3.89, HBA 8, HBD 1, PSA 83.32, QED 0.65
Compound (SMILES): CCN1C(NCCOC)=N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: QADQIRYLHBOIOH-BPQIPLTHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.49, ALogP 2.09, HBA 6, HBD 1, PSA 63.16, QED 0.57
Compound (SMILES): C[C@H]1C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C(CO)C1CO
InChIKey: VRMMCKQLVRVQOS-OCJPDXGKSA-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 599.66, ALogP 5.53, HBA 6, HBD 2, PSA 88.46, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N/c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-LVWGJNHUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1
InChIKey: FIZWIVDKBDSMIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP 2.18, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: UALSMOBJFAFZIA-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 390.46, ALogP 1.99, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: ZHCXHLGTUFGBKS-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 351.43, ALogP 2.08, HBA 6, HBD 1, PSA 102.16, QED 0.88
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(N3Cc4ccccc4Oc4ncccc43)s2)c1
InChIKey: VBYJBSRGASCFFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.92, QED 0.4
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O
InChIKey: PYJMKMJZXYZBRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.53, ALogP 4.27, HBA 6, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1
InChIKey: AJLJETRXRQCOKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.58, ALogP 3.49, HBA 7, HBD 0, PSA 79.12, QED 0.57
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: DKFPDWYUACGDAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.96, ALogP 4.85, HBA 7, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): Cc1nc2cc(Nc3nnc(-c4ccccc4)c4ccccc34)ccc2n1C
InChIKey: XHGRJIRGPOOTHG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.44, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HQLNTVCPRWWUDV-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.31, ALogP 3.26, HBA 6, HBD 0, PSA 93.89, QED 0.49
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2n(c1=O)CCS2
InChIKey: BVZQKOQADSSOGW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 1.42, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1
InChIKey: YOOYQNJOMHGNMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.35, ALogP 1.92, HBA 6, HBD 1, PSA 79.71, QED 0.94
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(O)COC(=O)CN
InChIKey: IOASYARYEYRREA-MHZAHKHTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.54, ALogP 1.6, HBA 6, HBD 4, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cc2nc(O)c([C@H](C)C(=O)c3ccc(Cl)cc3)nc2cc1C
InChIKey: QPJCMNLBPGOLEL-LBPRGKRZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.81, ALogP 4.59, HBA 4, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIKey: IUVRYOQXKUWJTI-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 416.42, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIKey: HSSTWRWPQATWAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.55, ALogP 3.87, HBA 6, HBD 0, PSA 75.88, QED 0.6
Compound (SMILES): O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1
InChIKey: LVIUXYKXKDLEJT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.44, ALogP 3.56, HBA 4, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): CCCCC(CC)CNC(=O)/C=C/c1ccc(F)cc1
InChIKey: XCKOFHRRUIVYRF-FMIVXFBMSA-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 277.38, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2ccc(F)cc2F)c1
InChIKey: VINUZXKUBJHUJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.35, ALogP 3.95, HBA 2, HBD 3, PSA 53.49, QED 0.46
Compound (SMILES): COc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: HJRFKKRMCGZIOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIKey: VIUQOIJKIDLWKC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.54, ALogP 3.77, HBA 6, HBD 0, PSA 79.79, QED 0.58
Compound (SMILES): CSCC(=O)/C(C#N)=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: UXRHBVBVTDKQRD-FLIBITNWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.84, ALogP 5.3, HBA 6, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): COC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O
InChIKey: ZEIFQBWEUJFDBJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.76, ALogP 1.71, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccc3ccccc3n2)cc1
InChIKey: KWJCYXHVLFJISS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3763.72 nM (pChEMBL 5.423999786376953)
Descriptors: MW 313.38, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: PNMYWIYGOOVQCH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.88, ALogP 4.75, HBA 6, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1
InChIKey: YMWAZGQEVPGPNW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: AVTDAHWQYFWOCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.61, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1
InChIKey: QJRCXJRTMXAUHA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.97, ALogP 3.46, HBA 5, HBD 3, PSA 96.01, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1
InChIKey: JVYYNKOFPZEOOM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.5, ALogP 3.38, HBA 7, HBD 0, PSA 109.79, QED 0.44
Compound (SMILES): CCCCn1cnc2cc(C)c(C)cc21
InChIKey: LHFOMDUUSOWVPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.3, ALogP 3.45, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Cl)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: UNQXDKTZSAZEEQ-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.01, ALogP 5.79, HBA 3, HBD 0, PSA 35.11, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc2c1ccc1ncccc12
InChIKey: VAXVWLQKOFVEEX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 10308 nM (pChEMBL 4.989999771118164)
Descriptors: MW 224.22, ALogP 3.3, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): CSc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: KMHZOWMHIAAMLI-JXMROGBWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.46, ALogP 3.17, HBA 4, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIKey: OSVSKRIJVLINNA-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 499.61, ALogP 4.29, HBA 7, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: ZUXITSULWUULGM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.51, ALogP 2.99, HBA 4, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=NN1C(=O)c3ccccc3C1=O)C(=O)N2
InChIKey: ZJPZYRZFXBVEHQ-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 321.29, ALogP 1.65, HBA 5, HBD 1, PSA 88.07, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C)n2)cc1
InChIKey: VZSSVRAQYMTPHQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 4.06, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1
InChIKey: LRLYXVMEGQFJRF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.36, ALogP 3.92, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCCCC1
InChIKey: SMOYOIOMAHKAGP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 3.06, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CC2NCCN(Cc3ccccc3)C2=O)cc1
InChIKey: GQEVKWYRTPBUFV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 2.32, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: OCVUXRPCFYJURB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.78, ALogP 5.64, HBA 4, HBD 0, PSA 48.15, QED 0.49
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: PTDOGUKLBPGEGZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.81, ALogP 3.54, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: LJSWWGGROVVFSW-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 410.47, ALogP 1.58, HBA 6, HBD 1, PSA 102.01, QED 0.82
Compound (SMILES): Oc1nc(Nc2nc3ccccc3o2)nc2c1CCCC2
InChIKey: OXMSLFZFCXGFLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.3, ALogP 2.95, HBA 6, HBD 2, PSA 84.07, QED 0.75
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OWFSYOWZTHMGPX-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 477.54, ALogP 1.65, HBA 8, HBD 2, PSA 106.42, QED 0.52
Compound (SMILES): NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O
InChIKey: MFGJQVGVVATWLJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.66, ALogP 0.69, HBA 5, HBD 2, PSA 98.21, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1OC
InChIKey: HRMRAISLQHPIGQ-WYMLVPIESA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 339.44, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N
InChIKey: ANPGRBQAOVZIIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1
InChIKey: OTZDFDJHVMDPTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 4.52, HBA 7, HBD 0, PSA 48.65, QED 0.49
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1
InChIKey: YWBQLJPBFAEUSW-NTEUORMPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.31, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl
InChIKey: JDBVIAAKYJHKPC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10010.61 nM (pChEMBL 5)
Descriptors: MW 296.8, ALogP 2.13, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1
InChIKey: MZIDXSFYUWDXIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.66, ALogP 2.44, HBA 5, HBD 0, PSA 93.41, QED 0.48
Compound (SMILES): Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)CC2C
InChIKey: WDCRHFDWGSWJCT-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 243.31, ALogP 2.81, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: FWYABNDIBQSDPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.73, ALogP 4.05, HBA 2, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: VWQXRTXWFPMFHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.89, ALogP 4.99, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: FASCBJORSNYGDP-LTGZKZEYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.59, ALogP 2.79, HBA 8, HBD 0, PSA 98.78, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1Cc1ccccc1
InChIKey: XOSPGPNKDYEJGU-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 333.43, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1
InChIKey: JBZKMUABWHPCKB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.5, ALogP 3.83, HBA 7, HBD 2, PSA 109.06, QED 0.48
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIKey: BIFACVPLICYREH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.22, ALogP 5.04, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: KEKHFZHRQBTUCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 4.76, HBA 2, HBD 1, PSA 32.86, QED 0.56
Compound (SMILES): O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GIVXLWYCBOZHTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.88, ALogP 3.55, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIKey: VILSSXNTUJDBAS-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 394.43, ALogP 4.58, HBA 5, HBD 2, PSA 89.8, QED 0.58
Compound (SMILES): CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: WYNSZOSOXLKGEO-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 309.37, ALogP 1.59, HBA 5, HBD 1, PSA 117.7, QED 0.83
Compound (SMILES): COc1cc(C)nc(-n2nc(C)cc2OC)n1
InChIKey: RHAXSHUQNIEUEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.26, ALogP 1.3, HBA 6, HBD 0, PSA 62.06, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(O)n1
InChIKey: XRLNQPVPOBXXOY-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 307.33, ALogP 1.63, HBA 7, HBD 3, PSA 104.57, QED 0.57
Compound (SMILES): Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: URDBYAMRXAYDQY-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 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nc[nH]c1CCN.Cl.Cl
InChIKey: BVJIXYJOFWYOBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2cccnc12
InChIKey: RAEGRZPQCSGOGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.18, ALogP 4.49, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DPCLRKHMVWANLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.79, ALogP 3.24, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12
InChIKey: LDICGVSBIQLTFG-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 369.42, ALogP 3.52, HBA 6, HBD 1, PSA 86.36, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: RSPIRFIELJNCPK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: HFRRJVTXYKMIDJ-RCCKNPSSSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.41, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccnc2C(=O)O)c1C
InChIKey: USNCFHMCPPFNGU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.3, ALogP 2.13, HBA 5, HBD 2, PSA 105.59, QED 0.84
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1
InChIKey: MNNPDOLZLNLHFC-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 329.35, ALogP 3.05, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccccn2)cc1C
InChIKey: SMDWBSIOSQLAMA-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 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: CLTYNXMLKDGQNL-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 464.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.03, QED 0.49