lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)NCc1ccc(F)cc1
InChIKey: POYRVVMMGTYAGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.26, ALogP 2.49, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: HZQDCAXBBSQDGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.55, ALogP 2.99, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21
InChIKey: DVXRXQNXTPTJQU-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 320.8, ALogP 3.2, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): Cc1nccn1-c1ncnc2sc3c(c12)CCCC3
InChIKey: PIUYWKFSDWVACT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.36, ALogP 3.06, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIKey: HDQHMFWUJDIRFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.49, ALogP 3.72, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1.Cl
InChIKey: JYKJSARLBLEJAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.37, ALogP 1.77, HBA 7, HBD 1, PSA 127.33, QED 0.22
Compound (SMILES): O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1)NC1CCCCC1
InChIKey: SFUXLRHLZUZZNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.86, ALogP 3.69, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(c1)OCO2
InChIKey: SMQCZQQUXDJUOE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 249.27, ALogP 1.32, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SBFCDTHSNJAHGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.45, ALogP 2.29, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCCCCCc1cc2cc(C(=O)Nc3ccccc3OC)c(=O)oc2cc1O
InChIKey: OSRUQNAFDCVLCZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.46, ALogP 4.88, HBA 5, HBD 2, PSA 88.77, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1
InChIKey: OIDIJGRMYFOTLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.59, ALogP 4.14, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CCN1C(=O)CC2(C[N+]3(C)CCC2CC3)C1=O.[Br-]
InChIKey: HZUNFHIRSAZCKW-UHFFFAOYSA-M
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 237.32, ALogP 0.62, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): CCCOP(=O)(OCCC)c1nc(-c2ccccc2)oc1NCc1ccccc1
InChIKey: DNFBNGGPAMFYIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.44, ALogP 5.63, HBA 6, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: SYEWUCGHTZGRHH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.44, ALogP 2.06, HBA 7, HBD 1, PSA 107.24, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NS(C)(=O)=O)c1
InChIKey: GKTMTMBHZCORLO-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 287.29, ALogP 0.63, HBA 6, HBD 1, PSA 98.77, QED 0.82
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)N1CCN(c2ccccc2)CC1
InChIKey: NUJBBXPJUHXNEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.59, ALogP 3.02, HBA 7, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnccn1
InChIKey: DMKAYWUGTKYBJT-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 300.32, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: LCQMHNGXEYYLSL-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 401.47, ALogP 3.97, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCC12C=CCN3CCC4(c5cc(Br)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32
InChIKey: OTYOQSWRKXGMLS-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 535.44, ALogP 2.4, HBA 8, HBD 1, PSA 88.54, QED 0.46
Compound (SMILES): C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1
InChIKey: KWPJMTWVTBRKAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.53, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): NC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: MNLZEGLFNSDEOK-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 272.26, ALogP 1.83, HBA 5, HBD 1, PSA 103.64, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)o2)cc1
InChIKey: DRSXINQTGPNENP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.44, ALogP 2.61, HBA 7, HBD 2, PSA 106.35, QED 0.49
Compound (SMILES): CC(Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GQZWQNKSZQFDSY-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 369.41, ALogP 3.29, HBA 7, HBD 1, PSA 102.95, QED 0.41
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccccc1F
InChIKey: FBCQPNRUPYFGCU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 2.74, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIKey: JIPIWCRERDSELK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.43, ALogP 2.64, HBA 6, HBD 1, PSA 118.85, QED 0.58
Compound (SMILES): O=C(O)CCSc1nc(O)c2ccccc2n1
InChIKey: JXTBIXJKHMVXHE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 250.28, ALogP 1.9, HBA 5, HBD 2, PSA 83.31, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc12
InChIKey: NDKNOLRVEGUEBU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.46, ALogP 3.77, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)c2ccccc2N1
InChIKey: VIWZECRAKPJMGM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 252.27, ALogP 2.29, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: JYTFTLCQHQKDIX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.4, ALogP 2.75, HBA 5, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CCOc1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: DSSWDIISKIJCKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.36, ALogP 3.58, HBA 3, HBD 2, PSA 46.76, QED 0.5
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1
InChIKey: TZJCCPCTOWMCRF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.41, ALogP 3.92, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): Cc1c(N(C(=O)Cc2cccs2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: RQWVTHUHZZQTNZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.7, ALogP 4.88, HBA 6, HBD 1, PSA 76.34, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)SCC1=O
InChIKey: YRQHGQZNSXMEGA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.32, ALogP 2.19, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: USRWSSVQAGNWRI-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 207.26, ALogP 1.77, HBA 4, HBD 2, PSA 50.8, QED 0.74
Compound (SMILES): CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: SYOCHNYWVZYGOB-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 406.5, ALogP 2.76, HBA 6, HBD 0, PSA 85.68, QED 0.71
Compound (SMILES): O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: NBOHLSNSJWULOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.96, ALogP 5.68, HBA 5, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: WRFYIGQWUGXGJE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.5, ALogP 4.61, HBA 6, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C1OC(=O)c2cc3c(cc21)C(=O)OC3C(C(=O)OCC)C(=O)OCC
InChIKey: PBYZHCQDCGKBJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.46, ALogP 1.59, HBA 12, HBD 0, PSA 157.8, QED 0.26
Compound (SMILES): COc1ccc(SCCc2nnc(-c3ccccc3)o2)cc1
InChIKey: KMLLHYSYPRQBKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.39, ALogP 4.08, HBA 5, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O.O
InChIKey: DGSOIJWNAUUBKY-IZGBBBPTSA-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 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CC(O)c1nc2cc(Cc3ccc4[nH]c(C(C)O)nc4c3)ccc2[nH]1
InChIKey: JJBRRDRRCQAOOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.4, ALogP 3.14, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Br.O=C(Cn1c(NCCO)nc2ccccc21)c1cccs1
InChIKey: FFGSHHGSUOVDTI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.37, ALogP 2.38, HBA 6, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1
InChIKey: YUXGVCQOLWZCOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 3.38, HBA 6, HBD 1, PSA 88.08, QED 0.68
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIKey: OLVCIKCKVOVAMQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.36, ALogP 2.52, HBA 8, HBD 1, PSA 105.15, QED 0.71
Compound (SMILES): Cc1nc2nc(SCC(=O)NC3CCCCC3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: DBZDEFZXGNGEJP-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 444, ALogP 4.53, HBA 6, HBD 1, PSA 72.18, QED 0.57
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)NCC(C)c3ccccc3)cc1)CCCC2
InChIKey: NTGHGXJUVQYQTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.51, ALogP 5.2, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: PQFKWFZRALHBCF-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 474.56, ALogP 4.16, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: WOQHVTTYQRAHPK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 2.28, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: IWJQLFCRZFAMSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.4, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(CCC(=O)NCC3C4CC5CC(C4)CC3C5)o2)s1
InChIKey: ZPHSJFIDQVNRAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.53, ALogP 4.23, HBA 5, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nncc2ccccc12
InChIKey: HRVIBIUMPBXSRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.42, ALogP 3.76, HBA 5, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIKey: DQLRPWYRMDAROD-ZTEVPRNISA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.5, ALogP 4.18, HBA 6, HBD 2, PSA 98, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1
InChIKey: ZPZFPYMSXCLYEY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 5.37, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1
InChIKey: DKTMDXJIQKMVKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccccc3)n2)c1
InChIKey: XSEAPCYEIZZORP-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 415.9, ALogP 3.34, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1
InChIKey: BYTHUCDSLPUXSO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.46, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl
InChIKey: IZBZZJWLLSFVOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1
InChIKey: NHHBKODBJSDYDV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.7, ALogP 2.86, HBA 6, HBD 1, PSA 99.26, QED 0.44
Compound (SMILES): CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PCSDRXRQDTYXSG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.49, ALogP 0.72, HBA 8, HBD 1, PSA 108.15, QED 0.7
Compound (SMILES): c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1
InChIKey: YCVUYMXARYOMIQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.27, ALogP 4.17, HBA 4, HBD 0, PSA 48.15, QED 0.54
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIKey: ISINZYGXSGMVFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.46, ALogP 3.29, HBA 6, HBD 1, PSA 87.95, QED 0.56
Compound (SMILES): CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S
InChIKey: LTDMFCIPBPBFGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.87, ALogP 4.13, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cnn(-c2ccc(OC)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: PVZGXBZUTIVWFL-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 518.66, ALogP 6.12, HBA 6, HBD 1, PSA 85.69, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: INTPMLPEXOSNND-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 367.41, ALogP 2.34, HBA 5, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): C=C(C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: LGDGDFSCRBKMNA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.36, ALogP 4.29, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(OC)cc3)cc2)s1
InChIKey: QCXRLAJFDWFHFQ-OUKQBFOZSA-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 444.54, ALogP 3.72, HBA 8, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: OMQNASOQQZOSTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 2.62, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc2c1CCCC2
InChIKey: LOHJBLQORJVJBW-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 476.58, ALogP 4.58, HBA 8, HBD 1, PSA 100.92, QED 0.32
Compound (SMILES): O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1
InChIKey: LFAVGASHZDCQGC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.4, ALogP 2.52, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): Cc1nc(Cc2ccc(OC(C)C)cc2)nc(O)c1CC(=O)O
InChIKey: MNWQJOVYEDHBNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.36, ALogP 2.5, HBA 5, HBD 2, PSA 92.54, QED 0.85
Compound (SMILES): Cc1cccc(CSCCNC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: CKGYFUFCSQKILU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.55, ALogP 3.49, HBA 4, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1ccc(F)c(F)c1
InChIKey: XUOWBMHCOFPKBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.81, ALogP 2.58, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)ccc1O
InChIKey: GUVBYYGNMMTIBB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.38, ALogP 3.07, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): COC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: DJZMFRQCNZZSKR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 34652.71 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.3, ALogP 2.93, HBA 6, HBD 1, PSA 78.35, QED 0.73
Compound (SMILES): CC(=O)NCCOc1cccc2ccccc12
InChIKey: QZMMQGANMLMRKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 2.35, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(C(C)n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: HCJFDHHBUCXINJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.41, ALogP 4.28, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1
InChIKey: BGHATRKYYKUFPI-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 280.28, ALogP 1.3, HBA 5, HBD 1, PSA 90.7, QED 0.66
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc2C1
InChIKey: WWWIBCLGMNAXSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.57, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.46
Compound (SMILES): CC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: VYOSGQRBBHNTRY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.9, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(NCc1cccs1)c1cc(-c2cccs2)on1
InChIKey: YNPVFQYCWOGCIR-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 290.37, ALogP 3.39, HBA 5, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC21
InChIKey: IVDIDHIMBGGTNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.35, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: QJEWAHVIQMEXLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.95, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.47
Compound (SMILES): O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: DGRUSQDROUHISB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.63, ALogP 3.73, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: JXLHMHJMFDGGPQ-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 457.58, ALogP 2.66, HBA 7, HBD 2, PSA 97.19, QED 0.55
Compound (SMILES): Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1Cl
InChIKey: XIBYMUJVJSMNPQ-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 309.2, ALogP 3.94, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1
InChIKey: LLMDFIFDGHHOQE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.4, ALogP 3.05, HBA 5, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): CCOc1cc(NC(=O)C2CC2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: PTJZUGZWUNSMHS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.54, ALogP 3.52, HBA 5, HBD 3, PSA 81.18, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2cncs2)C1
InChIKey: WZSXUYNBMRUYNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 4.55, HBA 4, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: QJONHZNDJIYORY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.79, ALogP 1.83, HBA 5, HBD 2, PSA 132.4, QED 0.61
Compound (SMILES): Cc1ccc(C)n1NC1=NC(=O)CS1
InChIKey: ONGLXXXTXLBVQX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  882 nM (pChEMBL 6.054999828338623)
Descriptors: MW 209.27, ALogP 1.28, HBA 4, HBD 1, PSA 46.39, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1
InChIKey: GNMDORSUZRRMFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): C#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1
InChIKey: BPWKNGFHWPRFQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.44, ALogP -0.16, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1
InChIKey: IJNMHHJKXLKFJT-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 326.4, ALogP 2.05, HBA 6, HBD 1, PSA 85.36, QED 0.82