lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccccc3Br)o2)n1
InChIKey: SCKHFNRXFJBFOR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.28, ALogP 4.56, HBA 6, HBD 0, PSA 51.81, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-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 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)NNc1ccc(F)cc1
InChIKey: ZNTZYEGSMDHANA-BJMVGYQFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.33, ALogP 3.53, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1
InChIKey: SNWRFBJVHRLSSZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.44, ALogP 4, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIKey: BWLFBCWJSZVMHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.75, ALogP 3.35, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): N#C/C(=C\c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1
InChIKey: DRZAWNDYIISVBJ-YRNVUSSQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.75, ALogP 3.21, HBA 4, HBD 0, PSA 70.82, QED 0.81
Compound (SMILES): OC1=C2C(=Nc3nn(-c4ccccc4)c(O)c3C2c2ccc3c(c2)OCO3)CCC1
InChIKey: WIADSOZIOIEWLV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.42, ALogP 4.52, HBA 7, HBD 2, PSA 89.1, QED 0.66
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: COJVIAYNALTYEO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.52, ALogP 6.17, HBA 6, HBD 1, PSA 68.27, QED 0.28
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: FDNVTCDQGOVLPM-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 336.39, ALogP 3.52, HBA 6, HBD 2, PSA 79.52, QED 0.83
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)c1cccs1
InChIKey: OFQHSVSIMICVEF-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 326.4, ALogP 4.41, HBA 6, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2
InChIKey: ORLARZUHOHSRIB-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 311.43, ALogP 4.14, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1
InChIKey: YYVSVNOLFFJYOH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.32, ALogP 1.93, HBA 8, HBD 2, PSA 102.53, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: LFRDEVWAMJRBPU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.42, ALogP 5.24, HBA 2, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIKey: FQEDTIVZEGDPDJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.43, ALogP 5.14, HBA 5, HBD 0, PSA 65.74, QED 0.33
Compound (SMILES): CCc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1
InChIKey: MDXNBXXIIVIASB-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 374.42, ALogP 2.09, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1C
InChIKey: WUDQVDZDBBSLQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.51, ALogP 3.88, HBA 5, HBD 1, PSA 75.02, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIKey: RHDUCVPTBAENLG-SOFGYWHQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.18, ALogP 4.77, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIKey: ANJFSNNPLUNHIK-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.49, ALogP 4.67, HBA 2, HBD 0, PSA 25.88, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIKey: WWLPSQRXWYLVAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.44, ALogP 2.6, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIKey: VHIDBDDYKFLKHB-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 449.55, ALogP 2.43, HBA 9, HBD 1, PSA 91.68, QED 0.51
Compound (SMILES): CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIKey: FLICSFLKDCECGU-UTCJRWHESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.33, ALogP 2.41, HBA 5, HBD 1, PSA 92.95, QED 0.3
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12
InChIKey: IDKXYAANQNIGKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.35, ALogP 3.06, HBA 6, HBD 1, PSA 94.57, QED 0.69
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c([N+](=O)[O-])n1
InChIKey: WDYLGIVSUZNCBR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.38, ALogP 3.62, HBA 7, HBD 0, PSA 100.4, QED 0.36
Compound (SMILES): Cc1cc2c(cc(C(=O)OC(C(=O)NCc3ccco3)C(C)C)n2C)o1
InChIKey: GBCYXBYZCUUYRE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.39, ALogP 3.17, HBA 6, HBD 1, PSA 86.61, QED 0.68
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1
InChIKey: VHBGOIPNHRPESU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.53, ALogP 2.88, HBA 8, HBD 0, PSA 75.86, QED 0.76
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: NXWSVJJVNIFUPP-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 317.69, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): O=C(COc1ncnc2cc(Cl)ccc12)c1ccc2c(c1)OCCO2
InChIKey: URPFVTONTHATKL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.77, ALogP 3.32, HBA 6, HBD 0, PSA 70.54, QED 0.67
Compound (SMILES): CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1
InChIKey: LPYBZGHTHOZEDU-OUKQBFOZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.38, ALogP 5.07, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CN=C(S)N1CCn2cccc2C1c1ccc(F)cc1
InChIKey: SRMOWRGHSFUUDT-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 289.38, ALogP 2.95, HBA 2, HBD 1, PSA 20.53, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl.O
InChIKey: BZVASJSWLMETJK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H]2OC(=O)C3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)C3OC3[C@@H]12
InChIKey: DZWUOMYDIYGEAQ-UWHKTXJQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.3, ALogP -0.33, HBA 6, HBD 1, PSA 88.66, QED 0.49
Compound (SMILES): S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FZBKSJQBJFBQNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIKey: LGNMQJCORQSHFS-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.36, ALogP 4.37, HBA 5, HBD 1, PSA 71, QED 0.47
Compound (SMILES): Cc1cccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)c1
InChIKey: ZWKHRFZNQGIEJP-VXBULBDJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.43, ALogP 3.62, HBA 4, HBD 1, PSA 61.45, QED 0.86
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: AGXWWAUSOBQQID-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIKey: YZOCVNYFUPSXPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.46, ALogP 2.18, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)c2cncc(Br)c2)s1
InChIKey: GWESAPTWCOFBIO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1
InChIKey: UXZRTYHETXEXGZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.79, ALogP 4.25, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1
InChIKey: XHIUYTWSDNFHHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.54, ALogP 5.41, HBA 7, HBD 0, PSA 61.31, QED 0.24
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C1=O
InChIKey: SGCDLXXXDQWJEQ-VBKFSLOCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.41, ALogP 2.64, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1
InChIKey: UTRKCNTUGGZRDV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.94, ALogP 4.47, HBA 6, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): CCCCCC1CCC(c2nnc(S)n2C)CC1
InChIKey: GSSBHFLULCGMNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 267.44, ALogP 3.96, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1
InChIKey: LZPYQXPKDARQMC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.44, ALogP 3.49, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCCCC1
InChIKey: CUODYPSGURGBEO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 3.32, HBA 5, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): Nc1cc(C(=O)O)ccc1Nc1ccccc1
InChIKey: SOSRJZNYVRVFOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.25, ALogP 2.71, HBA 3, HBD 3, PSA 75.35, QED 0.71
Compound (SMILES): Cc1cc(C)n(C2CC(=O)N(c3cccc(Cl)c3)C2=O)n1
InChIKey: UHXFPXLQLHYWGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.75, ALogP 2.66, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1
InChIKey: UUYSYWCUZMIJRL-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 445.54, ALogP 3.83, HBA 4, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIKey: JSYBQANETQMMED-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 299.33, ALogP 2.97, HBA 5, HBD 0, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(CCN(C)C(=O)C2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cc1OC
InChIKey: SWMIMTLHAASJIS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 479.67, ALogP 4.08, HBA 5, HBD 0, PSA 45.25, QED 0.54
Compound (SMILES): C=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21
InChIKey: DBUPLZIIISLAQG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.63, ALogP 5.24, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): C=CCNC(=S)NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: PQIRGFDPVWGRRH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.51, ALogP 2.58, HBA 7, HBD 4, PSA 90.03, QED 0.33
Compound (SMILES): O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1
InChIKey: YNACZJUWWFCMTM-YRNVUSSQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.38, ALogP 2.22, HBA 6, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIKey: BUWOAUWEDIHFMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.3, ALogP 3.25, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CC(C)Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIKey: YVMBTVQJWUCNGC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.53, ALogP 4.42, HBA 4, HBD 0, PSA 49.58, QED 0.61
Compound (SMILES): COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: NJLKETVAVDGRNE-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 335.14, ALogP 1.02, HBA 6, HBD 2, PSA 107.72, QED 0.61
Compound (SMILES): Cc1ccc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1
InChIKey: ZWUIXYWYOXPDMQ-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.34, ALogP 4.37, HBA 4, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12
InChIKey: KGDNXWDUUPVAOD-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 532.05, ALogP 3.6, HBA 8, HBD 1, PSA 105.9, QED 0.38
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: HHHZZOOKNFYITI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.39, HBA 6, HBD 0, PSA 87.26, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2nccs2)cc1
InChIKey: YRMXMJDXXJCTQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.5, ALogP 2.93, HBA 5, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCCC1
InChIKey: HYALMYXWKOEEQX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 312.41, ALogP 2.51, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1
InChIKey: RNHPCXDTFSONNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.83, ALogP 3.7, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: ULCHIRPDBDSTIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.75, ALogP 2.67, HBA 6, HBD 1, PSA 90.54, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccccc2)o1)c1ccccc1
InChIKey: SZDLTPNTPQQOML-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 387.46, ALogP 5.28, HBA 5, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: QLSJUHRQBOMTKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.34, ALogP 4.66, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PRJTZWLPCZGBFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.75, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)CCl
InChIKey: IOXPLAHNJGONKH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4042 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.77, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Oc1ccc(NCc2cccs2)cc1
InChIKey: RCGVPMFFTDNWMF-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 205.28, ALogP 3.07, HBA 3, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1Cn1cccc1C1=NC(c2ccccc2)CO1
InChIKey: VOGUHDWNNPRBEF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.9, ALogP 5.67, HBA 5, HBD 0, PSA 52.55, QED 0.42
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1
InChIKey: FJYAQUOTZFKJKE-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 317.3, ALogP 2.41, HBA 6, HBD 1, PSA 102.14, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: NDBFEAQQRPTKNU-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 459.57, ALogP 2.8, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1
InChIKey: ZJOFKIUCCJDDNA-UDERVNPKSA-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 441.28, ALogP 4.28, HBA 4, HBD 2, PSA 84.48, QED 0.42
Compound (SMILES): CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
InChIKey: NIVQIFPVCXLFGE-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 425.49, ALogP 3.47, HBA 10, HBD 2, PSA 116.2, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1
InChIKey: HATPFYQCRUIMTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.53, ALogP 4.71, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZQGATDGLYABDTH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.46, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCOc1ccc2nc(O)c(O)nc2c1
InChIKey: MKPVZXQHWYYJMY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.2, ALogP 1.44, HBA 5, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1
InChIKey: RLNBIGAEKRNXSV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.5, ALogP 3.87, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): CC(C)CCN1NC2(CCC(C)CC2)N=C1S
InChIKey: OFLFECLXRXZURX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.43, ALogP 3.04, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O
InChIKey: SYCGSKDDMSLKCH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 363.42, ALogP 3.88, HBA 4, HBD 2, PSA 78.45, QED 0.74
Compound (SMILES): Cc1ccc(COc2ccsc2-c2nnc(S)n2C)cc1
InChIKey: RNABEWAYSFRATO-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 317.44, ALogP 3.72, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: KVZXLDXPZACHLK-UNOMPAQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.39, ALogP 3.44, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCCCC4)n3)n2)cc1
InChIKey: FVWWBLWLYKCAJQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 367.42, ALogP 1.15, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: RMPULVLSYIHHQO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6896 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.48, ALogP 1.5, HBA 6, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1O
InChIKey: NBUYXGHZLAQHCO-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.29, ALogP 3.61, HBA 5, HBD 1, PSA 79.28, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ALBJHCHDGVYHOF-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.01, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): Cc1cc(NN)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: BZLBBDGMWGUXOS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.77, ALogP 1.52, HBA 6, HBD 3, PSA 110, QED 0.58
Compound (SMILES): CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C.[Na+]
InChIKey: VVRHBYGEXMILAT-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.46, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIKey: CFSBCGUERXGBSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.51, ALogP 1.56, HBA 7, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCc2cccnc2)c2ccccc21
InChIKey: JCHPNCMKDSHOAW-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 339.42, ALogP 2.34, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1nccs1
InChIKey: XEPOQFCTWLPJAU-ONEGZZNKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 226.26, ALogP 1.2, HBA 5, HBD 1, PSA 68.29, QED 0.62