lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: WVTICDGJFPMVGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.89, ALogP 4.05, HBA 6, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): Brc1cc(Br)c2ncnc(N3CCCCC3)c2c1
InChIKey: VRGCZRLDXAZCCX-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 371.08, ALogP 4.15, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3c(N=O)c4ccccc4c-3[nH]n2)cc1
InChIKey: ULQGVDHSFIPSMG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4948 nM (pChEMBL 5.309999942779541)
Descriptors: MW 287.32, ALogP 5.04, HBA 3, HBD 1, PSA 58.11, QED 0.52
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1Br)NCc1ccco1
InChIKey: SZOFSPZCHRGTJS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.31, ALogP 3.24, HBA 8, HBD 2, PSA 106.07, QED 0.34
Compound (SMILES): CC1CCN(CC(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCC(C)CC2)CC1
InChIKey: WHFSSAKYWSYLOQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18905 nM (pChEMBL 4.71999979019165)
Descriptors: MW 423.58, ALogP 3.2, HBA 6, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: KRPZPJUHCBZAPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.58, ALogP 5.51, HBA 3, HBD 2, PSA 78.09, QED 0.36
Compound (SMILES): CC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1
InChIKey: WWEGGMVJPPJCGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.29, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
InChIKey: DTHHFTAMWKAUQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 527.73, ALogP 4.85, HBA 6, HBD 1, PSA 77.11, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)c1ccccc1
InChIKey: PABGWMBDDGWIEB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 4.72, HBA 5, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: HKJSYVBVYCDPED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.42, ALogP 4.05, HBA 5, HBD 1, PSA 86.49, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C
InChIKey: XLGZUCLOYKPZHM-UNOMPAQXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.5, ALogP 4.18, HBA 6, HBD 1, PSA 82.5, QED 0.65
Compound (SMILES): CCN(CC)N=Nc1[nH]nc2nc(C)cc(C)c12
InChIKey: ZEEOXIOHEVEEGV-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 246.32, ALogP 2.92, HBA 4, HBD 1, PSA 69.53, QED 0.67
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)c2oc3ccccc3c2n1
InChIKey: WGFCGMSZEPNYPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.37, ALogP 4.86, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1
InChIKey: XSRONAZDLKKXHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.85, ALogP 3.78, HBA 4, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Br)cn1
InChIKey: QQRNAUQJVACKAB-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 390.27, ALogP 3.16, HBA 6, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1
InChIKey: JCYUBFAISBQYKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 3.32, HBA 6, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RCZUGEBVBMWWLZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 520.66, ALogP 3.04, HBA 9, HBD 1, PSA 110.72, QED 0.34
Compound (SMILES): CC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RYINBEFZQUPVNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 2, HBA 8, HBD 0, PSA 79.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIKey: SJGLWQPVPUZHDH-XBXARRHUSA-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 385.77, ALogP 5.03, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): CCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)/C2=C1\SC(=O)NC1=O
InChIKey: CECRRJPNIQVAGG-SQFISAMPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.45, ALogP 3.58, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1
InChIKey: RGJMUEVHRIPJIY-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 436.46, ALogP 4.42, HBA 6, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): O=Cc1ccc2noc(-c3ccccc3)c2c1
InChIKey: HBKIUYNVKNTXMD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.23, ALogP 3.31, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1
InChIKey: CVTLMHTWAFWFFV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.43, ALogP 1.82, HBA 7, HBD 0, PSA 84.22, QED 0.67
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(F)cc2)c2oc3ccccc3c2n1
InChIKey: VBCXUWRJIYPESD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP 4.55, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: DJTIOBOAXGNRQB-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 324.81, ALogP 2.69, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccco1
InChIKey: KKKYWMFZLVTTLP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.84, ALogP 4.33, HBA 6, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/C=C/c2ccccc2)C1=O
InChIKey: ANZNGTXTGAZNGD-AWTKBBGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.3, ALogP 1.89, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccccc1C(N)=O
InChIKey: BNANHHXOIRROPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.29, ALogP 0, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccsc1
InChIKey: YUSAHUJDFOGOSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.41, ALogP 3.42, HBA 6, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): c1coc(-c2nc3nc4ccccc4n3nc2-c2ccco2)c1
InChIKey: ZNQLTYAOIDPWDT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.29, ALogP 3.8, HBA 6, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIKey: DUDOVKSOMFTHKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 332.36, ALogP 3.25, HBA 3, HBD 2, PSA 75.1, QED 0.56
Compound (SMILES): CCCCSc1cnn(-c2ccccc2)c(=O)c1SCCCC
InChIKey: RONZICBXBMHZOJ-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 348.54, ALogP 5.02, HBA 5, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)c1
InChIKey: LYXOEGSDTZRGIQ-CPNJWEJPSA-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 412.4, ALogP 4.76, HBA 4, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)c1
InChIKey: OWBRRFMDVKSJDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.41, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): CC1CC1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIKey: VYNCMUCZHHZJLJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.5, ALogP 5.19, HBA 5, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: IPDMNQJPEUBOSL-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 482.01, ALogP 4.9, HBA 7, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BVCQNERUSOKMJK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 461.54, ALogP 5.41, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: LLFHWIHAEIHHDA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.5, ALogP 3.99, HBA 4, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1
InChIKey: BYXAYZLZNZLKQM-GHXNOFRVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Nc1c2c(=O)oc(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: WFCWTIXSLGAZTA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.32, ALogP 3.23, HBA 5, HBD 1, PSA 74.05, QED 0.62
Compound (SMILES): CCCc1nc2oc3c(NCCOCCO)ncnc3c2c2c1COC(C)(C)C2
InChIKey: PFDYEVNJCLKRSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 3, HBA 8, HBD 2, PSA 102.53, QED 0.56
Compound (SMILES): O=C(COC(=O)COc1ccc(Nc2ccccc2)cc1)NCc1ccco1
InChIKey: IJTXTUYQRHKQDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 3.26, HBA 6, HBD 2, PSA 89.8, QED 0.55
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)c(Cl)c1)c1ccccc1Br
InChIKey: BRCRWFBQMITWJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.68, ALogP 4.28, HBA 2, HBD 3, PSA 53.49, QED 0.31
Compound (SMILES): Cc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: NTBVOLUCMGDZNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.35, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: KQFQDPQDZXEMJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.46, ALogP 3.95, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: VKOPAGOCGKPVBY-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 361.45, ALogP 2.79, HBA 7, HBD 1, PSA 91.12, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1
InChIKey: CIIRWQCSSFLTFH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.44, ALogP 3.19, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1
InChIKey: ZKFWXUMLUJQELU-QINSGFPZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(Br)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: GZXVFNNSIHDUDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.28, ALogP 5.38, HBA 7, HBD 2, PSA 107.4, QED 0.18
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1
InChIKey: LYKLHMXUKPRJOA-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 389.84, ALogP 5.21, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C
InChIKey: AVNKRWCCAXOMTG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.33, ALogP 2.68, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: XUBYUMCLTCTDQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.53, ALogP 3.4, HBA 7, HBD 1, PSA 105.4, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: ULCBNBSCTBMEBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 513.57, ALogP 5.02, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12
InChIKey: YORDSWSHXGPFLC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.3, ALogP 2.3, HBA 4, HBD 0, PSA 43.48, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)ccc1O
InChIKey: YFNHBEVOMUJLGS-UNOMPAQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 3.97, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1
InChIKey: ARFHVPIUSIFBRQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.3, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: RAHBQBFGEFXJNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.29, ALogP 3.45, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIKey: YJPPZSPGXZPSLO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2cc3ccccc3cc21
InChIKey: JBKWIIRGZGWOGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.29, ALogP 3.99, HBA 3, HBD 0, PSA 30.96, QED 0.51
Compound (SMILES): O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c2ccccc2N1
InChIKey: LKJQMIWTKPNIIA-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 490.97, ALogP 4.18, HBA 6, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: BOMRBRJPSOMQBF-FWAMYBDSSA-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 363.4, ALogP 3.4, HBA 5, HBD 3, PSA 96.98, QED 0.56
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
InChIKey: XUUFIOHTEHAJQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.56, ALogP 3.02, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): O=C1/C(=C/c2cccs2)CCc2ccccc21
InChIKey: YQJIGFWRZFDEDU-ZRDIBKRKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.33, ALogP 3.96, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): Cc1ccccc1OCCCSc1nc2ccccc2[nH]1
InChIKey: QTFIJMSMSXCMSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.41, ALogP 4.43, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: DSNMHEXDYAACPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.46, ALogP 4.08, HBA 7, HBD 2, PSA 108.2, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O
InChIKey: JIEINYQEXWLMCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.22, ALogP 4.57, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: NFDXVTYSXASBPD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8100 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 488.97, ALogP 5.52, HBA 4, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCOc1c(C)cc(C)cc1C
InChIKey: FFSWHLKXQAZGSU-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 359.49, ALogP 4.15, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc2c1CCCCC2
InChIKey: UXBDJKKPRKBRLL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.46, ALogP 3.3, HBA 7, HBD 2, PSA 101.93, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: OFFZKTJNQXZMNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.89, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC
InChIKey: OZXGWVJEOJGCGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.52, ALogP 5.04, HBA 6, HBD 0, PSA 77.69, QED 0.52
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: ZOILQSINXFCIAF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.59, ALogP 3.59, HBA 5, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): Cc1cccc(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1
InChIKey: BWRTZIXTWJJVGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
InChIKey: XSEQOGQIYHGHNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.73, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): Cc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1
InChIKey: KDWHCKZKHVLFBK-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 353.17, ALogP 3.52, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: NZJBMSHLTOVMEM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.62, ALogP 3.82, HBA 9, HBD 1, PSA 78.52, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c([N+](=O)[O-])c1
InChIKey: QFUZHGWIMLMGCQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 425.4, ALogP 3.52, HBA 8, HBD 4, PSA 163.33, QED 0.27
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2c1O
InChIKey: PKESBJRXWVZEPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.53, ALogP 3.67, HBA 6, HBD 3, PSA 117.62, QED 0.43
Compound (SMILES): Cc1oc2cc3c(C(=O)N4CCCCC4)c(C)oc3cc2c1C(=O)N1CCCCC1
InChIKey: IKODMJBZZUXZOK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.5, ALogP 5.05, HBA 4, HBD 0, PSA 66.9, QED 0.6
Compound (SMILES): CC1(C)CSC(Nc2ccc(F)c(Cl)c2)=N1
InChIKey: TUSRGLUIQAXQSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.75, ALogP 3.77, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1
InChIKey: LZMDCELROPNDKX-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.38, ALogP 2.76, HBA 5, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O
InChIKey: DDUUUIHMOYDWLN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.33, ALogP 2.31, HBA 8, HBD 2, PSA 96.67, QED 0.7
Compound (SMILES): CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1.Cl
InChIKey: LLHCOJLLLPZLGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.51, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): COc1cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)ccc1OCc1ccccc1
InChIKey: IPGLPJYQNJEAAQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 546.58, ALogP 6.81, HBA 4, HBD 4, PSA 124.64, QED 0.16
Compound (SMILES): Cc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: UPISWJXXRWYHSQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.8, ALogP 3.97, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21
InChIKey: TWOMASWBGWYCSC-ACCUITESSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.42, ALogP 4.38, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YEQFLNAOYNQFAJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3677 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.56, ALogP 2.93, HBA 8, HBD 1, PSA 110.01, QED 0.39
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1
InChIKey: JMASXCFWPHVNAL-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 561.73, ALogP 3.55, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: IFJPEFFSNHKHJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.47, ALogP 3.07, HBA 7, HBD 2, PSA 104.29, QED 0.52