lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2
InChIKey: DDYXNPSRXOROOT-SDXDJHTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.36, ALogP 3.93, HBA 4, HBD 1, PSA 58.62, QED 0.68
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: WXBJDZQMERTQSM-OMCISZLKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.26, ALogP 3.36, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1
InChIKey: RYQXMEFZDSMLIB-DEDYPNTBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.87, ALogP 3.77, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): FC(F)Oc1ccc(-c2cs/c(=N\c3cccnc3)n2CC2CCCO2)cc1
InChIKey: DHOIUFFHDUUDLB-GFMRDNFCSA-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 403.45, ALogP 4.62, HBA 6, HBD 0, PSA 48.64, QED 0.6
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1
InChIKey: XYKOWDNGXCUZBU-VXLYETTFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.43, ALogP 2.75, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccc(Br)cc1
InChIKey: XCCIHEYNTPEQJB-WKULSOCRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.38, ALogP 5.32, HBA 6, HBD 1, PSA 85.16, QED 0.31
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(Br)cc2)SC(N/N=C/c2ccco2)=N1
InChIKey: KEJJRFGSVKGJTH-GIJQJNRQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.28, ALogP 2.99, HBA 6, HBD 2, PSA 96.06, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2)ccc1/C=N/n1cnnc1
InChIKey: FUUWDMXWVSAURT-RQZCQDPDSA-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 255.32, ALogP 2.07, HBA 5, HBD 0, PSA 46.31, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC2CCCO2)/c1=N/C(C)=O
InChIKey: YXJSFTCKGOITMR-BSYVCWPDSA-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 424.46, ALogP 1.76, HBA 8, HBD 0, PSA 104.26, QED 0.47
Compound (SMILES): CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1
InChIKey: CRGMHPKKPUKSBC-GWSFVKJMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.66, HBA 5, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(C)c(C)s2)cc1
InChIKey: ZONHLVRESFXPIM-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.36, ALogP 2.99, HBA 6, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1cccnc1
InChIKey: QYRFUAMRNAKEET-JLPGSUDCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 4.65, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): Cc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1
InChIKey: FNPRWJJXZNBYJK-VIZOYTHASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.68, ALogP 3.06, HBA 4, HBD 1, PSA 62.8, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JVMJXXSASWRTRY-KGENOOAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.46, ALogP 2.63, HBA 6, HBD 1, PSA 101.21, QED 0.45
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccccc3O)ccc21
InChIKey: XRKPKUBQPYIRRP-CIAFOILYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.4, ALogP 3.22, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1Br
InChIKey: HFYWERSFMMIDPA-DJKKODMXSA-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 371.19, ALogP 3.32, HBA 4, HBD 1, PSA 71.67, QED 0.57
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O
InChIKey: YAUYUFMPMBGFKL-LPYMAVHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.41, ALogP 3.04, HBA 7, HBD 2, PSA 122.65, QED 0.26
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: KZSFFANLFSKUKQ-NCAUGAEKSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  12352 nM (pChEMBL 4.9079999923706055)
Descriptors: MW 477.37, ALogP 4.5, HBA 6, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(F)cc1
InChIKey: FGOBLJOSAOATPJ-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.26, ALogP 1.13, HBA 7, HBD 1, PSA 115.31, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: MCPAZAGPIZZMIK-CPNJWEJPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.4, ALogP 3.19, HBA 4, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: XNWAVXOFYMNWHM-XAYXJRQQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.51, ALogP 2.39, HBA 9, HBD 0, PSA 117.15, QED 0.22
Compound (SMILES): COc1ccc2c(/C=N/Nc3ccc(C(=O)O)cc3)c[nH]c2c1
InChIKey: RXPCBVCAIOTJMB-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.33, ALogP 3.32, HBA 4, HBD 3, PSA 86.71, QED 0.5
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C
InChIKey: ZFHMIFJLPCVPHQ-FEGCFHEDSA-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 319.41, ALogP 2.96, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: JDAZPWVWORYCPF-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.23, ALogP 4.24, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1
InChIKey: NZBRHKYJUWKMKG-XDHOZWIPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(F)cc3)C2=O)cc1
InChIKey: LSRGFHKCOSGKKJ-VYYCAZPPSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.45, ALogP 4.3, HBA 5, HBD 0, PSA 68.2, QED 0.32
Compound (SMILES): CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DJOXEDHUJJDYFH-SFQUDFHCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 3.56, HBA 3, HBD 0, PSA 38.66, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1
InChIKey: UNODHYXTYFLZQM-UCQKPKSFSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 7234 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.51, ALogP 2.25, HBA 7, HBD 3, PSA 139.1, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)CC2(C)OCCCO2)ccc1OCc1ccccc1
InChIKey: DSANXWQNYIIWEY-HZHRSRAPSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.46, ALogP 3.27, HBA 6, HBD 1, PSA 78.38, QED 0.55
Compound (SMILES): O=C(N/N=C1\CCCCc2ccccc21)c1ccccn1
InChIKey: CBLAPUAQTZPNPT-XDJHFCHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 2.94, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1
InChIKey: FKCDEWAEPGIETO-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.23, ALogP 3.69, HBA 3, HBD 1, PSA 54.35, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: WYTYBZLFHVSJAB-RIYZIHGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(OC)cc2)n1
InChIKey: GMQRKHSIRSGZOM-SSDVNMTOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.41, ALogP 2.58, HBA 8, HBD 3, PSA 96.35, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O
InChIKey: MUEGUSSEFNNZGS-KEBDBYFISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cccc(F)c1
InChIKey: NYGBSKXUAIDKPT-UDWIEESQSA-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 292.31, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2cccnc2)cs1
InChIKey: FPPSBYQFUZCPJI-LZYBPNLTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.36, ALogP 3.03, HBA 4, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ODVLPCJRMFAPLC-DYTRJAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 120.49, QED 0.22
Compound (SMILES): CCOC(=O)C(/C=N/c1ncccc1C)=C(/O)OCC
InChIKey: WXXFJZJGEWIUHR-XXDWKQJCSA-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 278.31, ALogP 2.46, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1
InChIKey: YSRSTHRZPBQBRC-UDWIEESQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1
InChIKey: RYVNKLPZPBQMJK-JXAWBTAJSA-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 310.36, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: HLGOBKNZSVUVQU-GZKUGWNMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.35, ALogP 1.87, HBA 5, HBD 2, PSA 113.7, QED 0.34
Compound (SMILES): C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: CWSIRDWGYWYIEI-XYOKQWHBSA-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 313.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br
InChIKey: QPBPIYCOGJHMSC-KGENOOAVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.73, ALogP 3.56, HBA 6, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1
InChIKey: FXIHHVGINKNRKU-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.3, HBA 4, HBD 2, PSA 66.21, QED 0.56
Compound (SMILES): O=C(N/N=C\c1ccc(Cl)cc1)C1=NOC2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OCC12
InChIKey: USHWITWEJNKPFU-ZMFRSBBQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 513.94, ALogP 3.11, HBA 9, HBD 1, PSA 127.89, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1C
InChIKey: WPUAYWOFOBRTRK-GIJQJNRQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.4, ALogP 2.25, HBA 4, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: CJRJTOWKOUBTTF-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.82, ALogP 4.08, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FHRQKJRFJRVOQR-UFWORHAWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.82, ALogP 4.64, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): CCCC/C(C)=N/NC(=O)C(=O)NCCc1ccccc1
InChIKey: ZEUZCZSNCDHRGX-QGOAFFKASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.38, ALogP 2.03, HBA 3, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc12
InChIKey: JGUADSFMLMTENH-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 1, PSA 124.04, QED 0.3
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C)cc1
InChIKey: XVYRUUGWAWBZML-HMMYKYKNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.45, ALogP 3.43, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KGHILLLLKWXIJN-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.97, ALogP 4.03, HBA 8, HBD 2, PSA 101.63, QED 0.2
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccccc1O
InChIKey: FBWKZUXQSNCKMS-YBFXNURJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.33, ALogP 2.57, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIKey: GUMYYOVDQAYOJW-RVDMUPIBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.08, HBA 4, HBD 2, PSA 97.31, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccccc1O
InChIKey: XZQCUPIUYYMWIB-MDWZMJQESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.64, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2cc(C)on2)c(OC)c1
InChIKey: SCENMVCXCVKMQD-YUCFAPOASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.3, ALogP 3.3, HBA 6, HBD 1, PSA 77.08, QED 0.67
Compound (SMILES): O=C(CCCCCCCCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1
InChIKey: JXQWBPVIVYZQDL-YHARCJFQSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.45, ALogP 3.59, HBA 6, HBD 2, PSA 109.2, QED 0.31
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc(OC)c1O
InChIKey: WKOMRUVWKXBOPZ-QGMBQPNBSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.44, ALogP 2.05, HBA 9, HBD 3, PSA 110.44, QED 0.46
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O
InChIKey: NVYKERQTNGMWCH-MFOYZWKCSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.73, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1
InChIKey: LOVKWKUDQPBPPC-MFKUBSTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 5.02, HBA 5, HBD 2, PSA 79.37, QED 0.23
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: JHOQUANAENHCIM-NLRVBDNBSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 391.52, ALogP 4.23, HBA 3, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccccc3)sc2n1
InChIKey: SLDJGKWXBYIUMX-DJKKODMXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 3.26, HBA 5, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIKey: PDASVUOBQIGKGC-HOYZAGQZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.52, ALogP 1.5, HBA 9, HBD 2, PSA 167.54, QED 0.38
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: XPYISUSPQPYMSS-CGOBSMCZSA-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 343.69, ALogP 3.9, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=c1/c(=C/c2ccccn2)sc2n1CN(c1ccccc1)CN=2
InChIKey: OCRQQABGMPLXQL-GDNBJRDFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.39, ALogP 1.19, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C/c1ccccc1
InChIKey: YKQRPDWGZFHRFB-SDKHNTRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.29, ALogP 3.02, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1
InChIKey: DMLFSTOYYDTUGW-XNTDXEJSSA-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 326.26, ALogP 3.14, HBA 2, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1
InChIKey: XVABESYUXCHTBC-MTJSOVHGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.84, ALogP 4.38, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): C/C(=N\CCCn1ccnc1)C1=C(O)c2ccccc2C1=O
InChIKey: VSPHMTIGIWKIMZ-XDHOZWIPSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.34, ALogP 2.9, HBA 5, HBD 1, PSA 67.48, QED 0.68
Compound (SMILES): C[N+](C)=C1SCC(C)(/C=N/O)S1.[Br-]
InChIKey: WGZWSYFREMSEPZ-ZFXMFRGYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.33, ALogP 1.31, HBA 4, HBD 1, PSA 35.6, QED 0.3
Compound (SMILES): C=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O
InChIKey: AMJMAOYRGJLIFG-CAOOACKPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.31, ALogP 1.99, HBA 6, HBD 1, PSA 72.53, QED 0.64
Compound (SMILES): CCO/C(O)=C(\C#N)c1cnc2ccccc2n1
InChIKey: PQCBMVOHQMFWHW-UKTHLTGXSA-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 241.25, ALogP 2.42, HBA 5, HBD 1, PSA 79.03, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: QFKVHBBXWLVKKI-PXLXIMEGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.39, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC/N=C/C2=C(O)CC(C)(C)CC2=O)CC1
InChIKey: LHPFWUQPUVOTQM-JVWAILMASA-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 449.55, ALogP 3.23, HBA 7, HBD 1, PSA 90.28, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1
InChIKey: BCEYYNHCPQJNKB-XSFVSMFZSA-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 290.37, ALogP 4.63, HBA 3, HBD 0, PSA 28.74, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: GUCRFAQITUWSDD-AUEPDCJTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.23, ALogP 5.36, HBA 4, HBD 2, PSA 74.83, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-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 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): CCOc1ccc(Oc2c(/C=N/NC(C)=O)c(C)nn2-c2ccccc2)cc1
InChIKey: SXZZVEFPKRTJTP-HYARGMPZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4533 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.43, ALogP 3.84, HBA 6, HBD 1, PSA 77.74, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1
InChIKey: SEODKLQGXIXELB-BUVRLJJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.43, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)c(C)c1
InChIKey: XCVWABSUYFCVKS-LPYMAVHISA-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 369.47, ALogP 3.31, HBA 5, HBD 1, PSA 64.85, QED 0.65
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIKey: MZMSTCBULXIQJK-VCHYOVAHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 3.41, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIKey: TXKZEVWJSFXKFZ-CXUHLZMHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.36, ALogP 2.59, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
InChIKey: ZKKUAXMYCWXKSZ-YDZHTSKRSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): O=C(N/N=C\c1cccs1)c1sccc1-n1cccc1
InChIKey: VLIXWSAXCYRWFX-GDNBJRDFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.4, ALogP 3.36, HBA 5, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIKey: GIRKNDSBKWKUKP-OVCLIPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.34, ALogP 1.63, HBA 7, HBD 3, PSA 142.13, QED 0.42
Compound (SMILES): C/C(CC(=O)NCc1ccccc1)=N\NC(N)=S
InChIKey: ASFYIJPQISOLKZ-OQLLNIDSSA-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 264.35, ALogP 0.9, HBA 3, HBD 3, PSA 79.51, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1
InChIKey: OJQGCXWAUSDJNL-MHWRWJLKSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1
InChIKey: DHVQIHOMKVDYMY-ZVHZXABRSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.42, ALogP 4.07, HBA 7, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: LMMAFKCGZFAZEO-PCLIKHOPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl
InChIKey: FERRQCUKQKYPTI-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.84, ALogP 3.38, HBA 6, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cn1
InChIKey: ZEGLBJSOKOCXOY-SXGWCWSVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: OGYCRKGLFBQVCS-MKMNVTDBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.28, ALogP 0.66, HBA 8, HBD 3, PSA 142.88, QED 0.42
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccccc2)nc1C
InChIKey: BMFTYKJCWDFBBX-WOJGMQOQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.39, ALogP 3.59, HBA 5, HBD 1, PSA 63.58, QED 0.53