lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1
InChIKey: ZWGFOKPQERISQH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.74, ALogP 3.13, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NP(C)(=O)Oc2cc(C)cc(C)c2)cc1
InChIKey: NQGVXZLIPKJQDH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.35, ALogP 4.79, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(CC)cc2)n1
InChIKey: QADFHWVDZUWJHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 1.66, HBA 6, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): CCOC(=O)C(C#N)C(c1cccnc1)c1c(C)n[nH]c1O
InChIKey: WLXUWOHHXPASMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 1.65, HBA 6, HBD 2, PSA 111.89, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1C2c1ccccc1
InChIKey: MBWCDLNTLZXHGA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 2.91, HBA 6, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): Oc1ccc(CCc2nnc(S)n2-c2ccc(F)cc2)cc1
InChIKey: CAQNCYJKSKYPSA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.37, ALogP 3.19, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)c(C)c2c1
InChIKey: FHWCILFWWVZPFT-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 406.42, ALogP 1.72, HBA 8, HBD 1, PSA 115.15, QED 0.69
Compound (SMILES): CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1
InChIKey: JIMJVNSBQCIKRZ-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 300.41, ALogP 3.52, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): CCOc1ccccc1Oc1c[nH]nc1-c1ccc(OCC(=O)NN)cc1O
InChIKey: URUJHULCAJBKBJ-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 384.39, ALogP 2.34, HBA 7, HBD 4, PSA 131.72, QED 0.27
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N3CCCCC3C)nnc2-c2cccnc2)cc1
InChIKey: CDLQQJKEUAJEKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 3.83, HBA 7, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)CCN2C(S)=NC(C)(C)CC2C)c1
InChIKey: VPXMYYLBTDFMCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.5, ALogP 2.86, HBA 4, HBD 2, PSA 53.93, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCc2ccccc21
InChIKey: SQFKXNDVUJVECL-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 213.24, ALogP 2.48, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): C=CCOc1ccc(CNn2nnnc2N)cc1
InChIKey: GJTJNOMWALXPAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.27, ALogP 0.56, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): O=C(c1cn(Cc2ccccc2)c2ccccc12)C1CC1
InChIKey: RWMHJNBFINDOCI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 4.28, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Oc1ccc2ccccc2c1CNc1ccccn1
InChIKey: BTNMASYOYBGEOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: VRJDBHPGCSDWST-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.09, ALogP 2.38, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): Cc1ccc2cc(C=O)c(Cl)nc2c1
InChIKey: YBNADSVXXWMWKH-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 205.64, ALogP 3.01, HBA 2, HBD 0, PSA 29.96, QED 0.53
Compound (SMILES): COc1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: XSIGKBGYHPTLBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.75, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2-c2cccs2)C1
InChIKey: CFRKYGGFFATMNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.34, ALogP 3.29, HBA 3, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccccc2OC)C1=O
InChIKey: CTVKBNXOWIOELG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.43, ALogP 2.82, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OCC(O)CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1
InChIKey: ABROOOZQBGVEKG-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 477.56, ALogP 3.88, HBA 7, HBD 1, PSA 77.46, QED 0.47
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1
InChIKey: AXTPHIGRLIBRCH-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 383.41, ALogP 1.36, HBA 10, HBD 1, PSA 125.19, QED 0.65
Compound (SMILES): CC12CC(c3ccccc3O1)C(C(=N)NNC(=O)c1ccc(F)cc1)C(=O)N2
InChIKey: AICFEIXZPKABPO-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 382.4, ALogP 2.07, HBA 4, HBD 4, PSA 103.31, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1
InChIKey: FRZKXPUZLIEMKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.49, ALogP 3.92, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3cc(C)cc(C)c3)CC2)cc1
InChIKey: QYMBOCDVTLQHAK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.54, ALogP 4.12, HBA 3, HBD 2, PSA 53.93, QED 0.46
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c1
InChIKey: PKTIKSWBHCYGTK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8635 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.45, ALogP 3.16, HBA 6, HBD 1, PSA 102.16, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIKey: YIWZZYCPJVORSE-QAPCUYQASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.41, ALogP 3.07, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: BHTTWYXPNLEZGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.26, ALogP 4.59, HBA 4, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3cc(C)cc(C)c3)nc2c1
InChIKey: MRWNCHDZDQEKMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.6, ALogP 3.99, HBA 5, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1
InChIKey: MHQKHKBFHOLAMA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.57, ALogP 1.5, HBA 8, HBD 1, PSA 124.68, QED 0.25
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIKey: XJLMZUQKTJDVNW-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 439.49, ALogP 3.13, HBA 8, HBD 1, PSA 91.68, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C
InChIKey: AFMHQXUVDMAVHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 3.72, HBA 9, HBD 1, PSA 107.21, QED 0.46
Compound (SMILES): O=C(O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIKey: HKUHQYDMVXEMBO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.17, ALogP 1.81, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)c2ccco2)c1
InChIKey: WBCVNVHMWHVHQN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.31, ALogP 2.11, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)CSc2ccccc2)CC(C)(C)N1
InChIKey: UIBGYDQFKFTRHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.48, ALogP 3.2, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
InChIKey: CQFYWJWXQTUSKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.52, ALogP 4.15, HBA 6, HBD 1, PSA 77.83, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1
InChIKey: IEAYYUJEPJOXCF-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 414.45, ALogP 3.09, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21
InChIKey: RDXDEIPDFKMWTJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.35, ALogP 1.77, HBA 6, HBD 0, PSA 76.63, QED 0.52
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(C)c4C)CC3)c3nnnn3c2c1
InChIKey: WCEDSQDROYSLMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.46, ALogP 2.92, HBA 7, HBD 0, PSA 62.45, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C(F)(F)F)n2C)cc1
InChIKey: GBRJECTVAHMQQV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.36, ALogP 2.25, HBA 6, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(C)cc1
InChIKey: ZOKZNKIUXNGUFV-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 336.39, ALogP 2.85, HBA 5, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl
InChIKey: UWCCXEJVBLEYJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.98, ALogP 3.52, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): N#Cc1c(SCC(=O)N2CCCCC2)nsc1SCC(=O)N1CCCCC1
InChIKey: ZCYHIPGOHRZSKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.62, ALogP 3.22, HBA 7, HBD 0, PSA 77.3, QED 0.65
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIKey: WVMGZZQGHCDVFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.34, ALogP 1.62, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: YIHFNCCYSRCMCQ-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 402.43, ALogP 0.97, HBA 8, HBD 1, PSA 120.25, QED 0.58
Compound (SMILES): COC(=O)NCC(C)OC(=O)Nc1ccc(Cl)cc1
InChIKey: JVSOFEIFFAUJPX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.72, ALogP 2.63, HBA 4, HBD 2, PSA 76.66, QED 0.89
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
InChIKey: CWSWPVQLTAINBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.82, ALogP 0.87, HBA 9, HBD 1, PSA 126.28, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NC(C)c4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: WAMIWBUWSCAIPT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.46, ALogP 5.5, HBA 8, HBD 1, PSA 112.55, QED 0.28
Compound (SMILES): COC(=O)COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: HTZPKEVMGUVPDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 2, HBA 6, HBD 2, PSA 110.8, QED 0.71
Compound (SMILES): Cc1nnc(-n2cnc3ccccc32)c2ccccc12
InChIKey: VDMJPTRDCJBTLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.3, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc(CNc2oc(C)nc2C#N)cc1
InChIKey: RYLIHFOWBWMVHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.27, ALogP 2.48, HBA 5, HBD 1, PSA 71.08, QED 0.89
Compound (SMILES): C=C(C)CN1C(=O)c2ccccc2C1=O
InChIKey: UYKVKZZKIUBBOK-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 201.22, ALogP 1.86, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): CC(C)CC(=O)NN=C(S)NCc1ccco1
InChIKey: KNQSTQBXGNKKJE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 255.34, ALogP 1.73, HBA 3, HBD 3, PSA 66.63, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2c(O)nccc2nc1C
InChIKey: KDSPAJGYNQKDIZ-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 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)C
InChIKey: JNNNDWJUKPCYTJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.39, ALogP 3.3, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: JQJJXTBLXLMADV-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 394.47, ALogP 3.23, HBA 6, HBD 1, PSA 66.15, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIKey: CTEFBKONZDJNAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.53, ALogP 2.3, HBA 7, HBD 1, PSA 119.08, QED 0.42
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: PDLGGYHMWLYJLL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: KFVBEEXUEPTUJB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.4, ALogP 2.3, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1
InChIKey: NHCKWIUSZNLLNO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.55, ALogP 3.37, HBA 7, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: BXOPZBWVLFHRDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.37, ALogP 6.29, HBA 7, HBD 1, PSA 85.32, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: GTJSSTDZNNNBKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 0.08, HBA 8, HBD 1, PSA 100.15, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HIRVZODWXBIPRP-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 357.84, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1cnc(C)c1
InChIKey: CPMDTQGQCJITRA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.43, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)N2CCCCCC2)cc1OC
InChIKey: XYQCGBNZQDAYLD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 278.35, ALogP 3.11, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Clc1ccc(-c2nnc3ccccn23)cc1
InChIKey: LWWVUFZFJIKOCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CC(=O)N(C)c1ccc(N=C(S)Nc2ccc(C(C)C)cc2)cc1.Cl
InChIKey: HTRPBBRWMRWAJJ-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 341.48, ALogP 4.82, HBA 2, HBD 2, PSA 44.7, QED 0.48
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: NYVAMWAVHJMDQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2NCCc3ccccc32)cc1
InChIKey: QADKCMINPNJPLP-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 316.43, ALogP 2.16, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(F)c1
InChIKey: RJJVVEZXWHAYPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 4.25, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): Cc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: FKBKWPVQSNJYHM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.35, ALogP 2.65, HBA 4, HBD 4, PSA 97.82, QED 0.6
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MQDQDMIEBLANQA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.91, ALogP 4.51, HBA 4, HBD 1, PSA 71.41, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccs2)c1
InChIKey: UVLTTWYCUQDHEY-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 299.37, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GDWAATRVTDFZJP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.33, ALogP 3.05, HBA 6, HBD 1, PSA 97.85, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12
InChIKey: MUORDMURYACCKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.93, ALogP 4.12, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VQXSNYFYZCZTJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 547.63, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1ccc(SCCC(=O)NC(C(C)C)C(C)C)cc1
InChIKey: BBPMDZNJMKILSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.48, ALogP 4.27, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CC(C)(SC(=S)N1CCOCC1)C(=O)O
InChIKey: YYSFKDUMKIXAHF-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 249.36, ALogP 1.2, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: ALCYRTJAWJYDPJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1nnc2c(Oc3ccccc3)nc3ccccc3n12
InChIKey: CJAOOCZOAYEWHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.3, ALogP 3.38, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCN1CCOCC1
InChIKey: AKSCRTVYOCVLQH-UTKZUKDTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 1.22, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1nnc(OCc2nc3ccccc3n2C)c2ccccc12
InChIKey: GGDYBUUGXKPINI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.4, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1
InChIKey: ZBJQUVXXJPMSFT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.36, ALogP 2.45, HBA 6, HBD 0, PSA 85.11, QED 0.77
Compound (SMILES): CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: WXNWBOASHLBOMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 2.27, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CC1(O)N(Cc2ccccc2)C(=O)OC12CCCCC2
InChIKey: IUGBOSBIXHIIKB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69501 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 275.35, ALogP 3.05, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: CCDKSFRQRUWOOB-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 356.45, ALogP 3.87, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)Oc3ccccc3[N+](=O)[O-])sc2c1
InChIKey: VMDLNRLPRKOTFJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.78, ALogP 4.69, HBA 6, HBD 0, PSA 78.67, QED 0.29
Compound (SMILES): O=C(O)Cn1c(SCc2cccc3ccccc23)nc2ccccc21
InChIKey: PDCVEMGVSSMLEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.43, ALogP 4.57, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1OC
InChIKey: VGZCSROFTUEUEU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.35, ALogP 2.8, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: MGKCGQDHQZCJNE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.43, ALogP 3.71, HBA 5, HBD 0, PSA 38.13, QED 0.64