lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1.O=C(O)C(F)(F)F
InChIKey: AQKIZNIGOOPCQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 319.32, ALogP 1.45, HBA 6, HBD 2, PSA 124.85, QED 0.7
Compound (SMILES): Cn1cc(Cl)c(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)n1
InChIKey: CIZNZFAFIBPMOO-RGVLZGJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.86, ALogP 2.61, HBA 7, HBD 1, PSA 102.65, QED 0.38
Compound (SMILES): O=c1/c(=C\c2ccc(F)cc2)sc2n1CCCN=2
InChIKey: UQWMVPXYNNAGAD-DHZHZOJOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.31, ALogP 0.9, HBA 4, HBD 0, PSA 34.36, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)c(O)c1
InChIKey: BZZSTOOUGYCWTP-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.82, ALogP 2.39, HBA 6, HBD 2, PSA 82.75, QED 0.62
Compound (SMILES): O=C1CSC(N/N=C/c2cccs2)=N1
InChIKey: SNTUWVGQSYQRLG-RUDMXATFSA-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 225.3, ALogP 1.3, HBA 5, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: PQHDDOVQMIUNBG-LICLKQGHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 3.19, HBA 6, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N=C(N/N=C/c3ccco3)S2)cc1
InChIKey: MKBDRKARLHCCCT-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.41, ALogP 2.24, HBA 7, HBD 2, PSA 105.29, QED 0.62
Compound (SMILES): Cc1nnc(N/N=C/c2cccs2)nc1O
InChIKey: IVHOVBJOZNAFTI-BJMVGYQFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 235.27, ALogP 1.39, HBA 7, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): Cc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)nc1O
InChIKey: BLNAGFYDIXJQAW-CAOOACKPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.78, ALogP 2.48, HBA 8, HBD 2, PSA 101.11, QED 0.56
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1nccs1
InChIKey: CACIMWISSBWLGE-LHHJGKSTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.05, ALogP 4.12, HBA 4, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccccc1
InChIKey: WTFCTCAZBGMWSF-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.32, ALogP 2.71, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)C(O)c2ccccc2)c1
InChIKey: HTAUDYCTMGCUPB-WOJGMQOQSA-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 314.34, ALogP 1.89, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccc1OCc1ccc(Br)cc1
InChIKey: SJCQMVXWNRMZFD-YDZHTSKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.27, ALogP 4.19, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/NC(=S)Nc2ccccc2)c1
InChIKey: YJYDENXFSXHRRG-CXUHLZMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.79, ALogP 3.57, HBA 4, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): Clc1ccccc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: ICQOLFREDQWHRD-REZTVBANSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.7, ALogP 3.07, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(O)c2=O)CC1
InChIKey: XBKXFURLKOKRFU-IMRQLAEWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.49, ALogP 2.5, HBA 7, HBD 1, PSA 85.68, QED 0.72
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: ACEZKYRNEPSQAI-NGYBGAFCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.73, ALogP 2.03, HBA 8, HBD 3, PSA 156.84, QED 0.45
Compound (SMILES): C/C(CC(=O)Nc1cccc(Br)c1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: AUNWCGMECANLHN-KEBDBYFISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 2.99, HBA 5, HBD 4, PSA 111.02, QED 0.45
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Cl)s1
InChIKey: PVFJIOXYWPTUOR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N/Cc1cccnc1)C1=C(O)c2ccccc2C1=O
InChIKey: HIJXBVFWTSJJMQ-ODLFYWEKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 278.31, ALogP 3.21, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)cc2)cc(OC)c1O
InChIKey: PWMXMXNBENBXLE-RWPZCVJISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.55, ALogP 5.18, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1
InChIKey: COIKWWSLHBVWJM-XNTDXEJSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 1.25, HBA 5, HBD 1, PSA 62.52, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)n1
InChIKey: PEYXKINTWJXPGN-CIAFOILYSA-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 330.39, ALogP 3.58, HBA 4, HBD 1, PSA 67.24, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1
InChIKey: MYIJWJUQBLLHKV-FDAWAROLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 535.68, ALogP 5.6, HBA 8, HBD 1, PSA 89.99, QED 0.16
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cccc3ccccc23)c1
InChIKey: YEPCPEZPZQGHQC-XDHOZWIPSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 290.32, ALogP 3.98, HBA 3, HBD 2, PSA 61.69, QED 0.56
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: VKYNYPBNPCWUIW-UBKPWBPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.3, ALogP 1.57, HBA 6, HBD 0, PSA 106.02, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cccc(OC(=O)/C=C/c3ccco3)c2)cn1
InChIKey: HNZFUYHMYZYQMN-XCJREZFYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 3.37, HBA 6, HBD 1, PSA 93.79, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)O/N=C2\CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: RSCBIAJZPGFUMW-RELWKKBWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.4, ALogP 5.07, HBA 7, HBD 1, PSA 136.97, QED 0.41
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: IRDCPVRMRJMJII-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.43, ALogP 3.81, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)OC1OC(O)=C(Cl)/C1=N/c1ccc(C(=O)O)cc1
InChIKey: CADNBMQFYUYWBN-QNGOZBTKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.78, ALogP 3.94, HBA 6, HBD 2, PSA 105.42, QED 0.77
Compound (SMILES): CCOC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: CSNXFLCGKQPPCT-CNHKJKLMSA-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 338.26, ALogP 3.36, HBA 5, HBD 1, PSA 69.15, QED 0.47
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c(O)c1
InChIKey: YRLJEEONIRTFQX-CIAFOILYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.36, ALogP 4.39, HBA 4, HBD 3, PSA 81.5, QED 0.49
Compound (SMILES): O=S(=O)(N/N=C/c1ccccc1F)c1ccccc1
InChIKey: CFMMQIQAJHLTTL-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.31, ALogP 2.14, HBA 3, HBD 1, PSA 58.53, QED 0.69
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(S)nnc1-c1ccco1
InChIKey: NNIHUDSQNQLACM-KCILXYFRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: VTZDXOVZMQPFAB-PXLXIMEGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 3, HBA 8, HBD 2, PSA 106.84, QED 0.55
Compound (SMILES): C/C(=N/NC(=O)c1ccn(C)n1)c1ccncc1
InChIKey: YGBLRDHAZVFHRM-ZROIWOOFSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 243.27, ALogP 0.97, HBA 5, HBD 1, PSA 72.17, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1
InChIKey: QLLYKWKPGPTLEH-HZHRSRAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.49, ALogP 2.19, HBA 6, HBD 1, PSA 82.44, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIKey: ZFGRDCJWKYHPFY-HYARGMPZSA-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 351.45, ALogP 3.15, HBA 4, HBD 1, PSA 56.14, QED 0.84
Compound (SMILES): Cn1c(=O)c2nc(N/N=C(/C#N)C(N)=O)[nH]c2n(C)c1=O
InChIKey: XXVQQGHMBSSQFL-TVPGTPATSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 52411 nM (pChEMBL 4.28000020980835)
Descriptors: MW 290.24, ALogP -2.26, HBA 9, HBD 3, PSA 163.95, QED 0.43
Compound (SMILES): C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: HDRRMKZWEDGXQP-LTGZKZEYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.38, ALogP 4.95, HBA 3, HBD 1, PSA 35.83, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N\Nc1ccccn1
InChIKey: GMFYYSUEPKYPRH-IUXPMGMMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.17, ALogP 2.75, HBA 5, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIKey: TZERRRJJNTWEEH-VXLYETTFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.39, ALogP 3.84, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)[nH]n1
InChIKey: NJRPPCUYLXVFAW-DKBWTLBHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.3, ALogP 1.88, HBA 5, HBD 2, PSA 88.6, QED 0.67
Compound (SMILES): CCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1
InChIKey: ZDJVOYNPEDHNIE-AUWJEWJLSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.2, ALogP 3.43, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: YTLXKLVBJVXWPN-AUEPDCJTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: QOFFFORYXPFINK-SGEDCAFJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 568.7, ALogP 3.42, HBA 7, HBD 1, PSA 131.9, QED 0.36
Compound (SMILES): Br.CCOc1ccc(/N=c2\scc(-c3ccccc3)n2CCO)cc1
InChIKey: BDXSZJXLXZJDAM-BLTQDSCZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 46.75, QED 0.74
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Br)s1
InChIKey: CWIZBFKPIGMFOD-LZYBPNLTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.31, ALogP 3.85, HBA 7, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccco1
InChIKey: YCYMEVMBIOIRHO-MHWRWJLKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 314.37, ALogP 3.19, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: SGJWMVBQHJVBGS-DLGIDVPRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 663.78, ALogP 5.83, HBA 7, HBD 1, PSA 124.61, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)N=C(N/N=C/c3ccco3)S2)c1
InChIKey: PIYYFPYNWFVVPO-VCHYOVAHSA-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 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 96.06, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(N)n2)cc1
InChIKey: BDQUBICMZUGFAL-OVCLIPMQSA-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 257.3, ALogP 1.82, HBA 6, HBD 2, PSA 85.42, QED 0.64
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=N/NC(=O)c2ccncc2)O1
InChIKey: SWROKIJTBPBNIO-KWHVPRLASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): C=C(C)C1CCC(C)=C1CC(C)(C)/C=N\n1cnnc1
InChIKey: XBWMSYWCFJNHTQ-OCKHKDLRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.4, ALogP 3.83, HBA 4, HBD 0, PSA 43.07, QED 0.6
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: PLSCEPOTBTYOKW-QRVIBDJDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.36, ALogP 3.83, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(Br)s1
InChIKey: PNJPDQJPCKRZDO-AWNIVKPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.18, ALogP 3.18, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)c1ccncc1)c1cc2ccc(O)cc2oc1=O
InChIKey: POIIUBLSZKGDBP-GRSHGNNSSA-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 323.31, ALogP 2.05, HBA 6, HBD 2, PSA 104.79, QED 0.44
Compound (SMILES): CCCCC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: HKFJXVWFHGANRS-MDWZMJQESA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.34, ALogP 2.39, HBA 5, HBD 1, PSA 66.96, QED 0.66
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KKQJXRQTJXNSTP-LPYMAVHISA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 411.41, ALogP 3.08, HBA 7, HBD 2, PSA 125.5, QED 0.41
Compound (SMILES): CC(C)c1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: WRVRESIHDSRTKL-RGVLZGJSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.35, ALogP 4.37, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)cc1O
InChIKey: YVOJOKHPLRZEQD-FRKPEAEDSA-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 303.27, ALogP 0.57, HBA 6, HBD 4, PSA 124.16, QED 0.47
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccc(N)cc1
InChIKey: DFYOWQQLNMCEBM-CVKSISIWSA-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 357.46, ALogP 4.6, HBA 5, HBD 2, PSA 76.19, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: ABSYHMYHDSIENT-WGOQTCKBSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5831 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.5, ALogP 2.81, HBA 8, HBD 1, PSA 117.1, QED 0.32
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DUOSWBXWWPCBTG-LFYBBSHMSA-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 290.24, ALogP 0.95, HBA 9, HBD 3, PSA 146.66, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N/n1c(=S)[nH]nc(C)c1=O
InChIKey: DFADTZPTAOULDP-VZUCSPMQSA-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 266.35, ALogP 1.86, HBA 6, HBD 1, PSA 63.04, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnnn2C2C/C(=N\NC(N)=S)C3OCC2O3)cc1
InChIKey: YYSSBGGIXORYLW-LICLKQGHSA-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 359.42, ALogP 0.52, HBA 8, HBD 2, PSA 112.47, QED 0.6
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)Nc2cc(C)ccc2C)cc1
InChIKey: XWNXEBYPCJNMGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.45, ALogP 4.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1
InChIKey: PCLHKGUXLPVCAI-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.3, ALogP 3.94, HBA 5, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21
InChIKey: COYSPHMSCNNHFZ-HEHNFIMWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.36, ALogP 3.09, HBA 3, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccc(O)cc1O
InChIKey: DMYMBJIDRAQOTM-HZHRSRAPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.41, ALogP 3.68, HBA 5, HBD 3, PSA 91.15, QED 0.45
Compound (SMILES): C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1c[nH]c2ccccc12
InChIKey: HIHIGEUVECSANJ-LFVJCYFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.52, ALogP 3.78, HBA 7, HBD 2, PSA 85.33, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2cccs2)cc1
InChIKey: QANFDVFAQQCQMU-XNTDXEJSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.35, ALogP 2.45, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): O=C(N/N=C1/CCSC1)c1cc(Br)ccc1O
InChIKey: KDNCGVNFVYUVOF-JYRVWZFOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.19, ALogP 2.38, HBA 4, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1
InChIKey: PSWWKGLSCDMPQX-UBKPWBPPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.18, ALogP 2.7, HBA 6, HBD 1, PSA 68.63, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)ccc1O
InChIKey: GASLVSDZVNKXBL-UFWORHAWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 2.04, HBA 5, HBD 3, PSA 99.6, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)o1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2
InChIKey: VTXAAAHEZRQBOT-ZVBGSRNCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.24, ALogP 2.73, HBA 7, HBD 3, PSA 139.46, QED 0.42
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccccn1
InChIKey: QHLPJEJGIRWHKO-RIYZIHGNSA-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 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COc1ccc(/C=N/n2nnnc2N)cc1OC
InChIKey: QRUFWTHKIDRPHN-WUXMJOGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.25, ALogP 0.15, HBA 8, HBD 1, PSA 100.44, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc3cccnc23)cc1
InChIKey: PNOSERZHRKSFFX-YBFXNURJSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccccc1
InChIKey: HBLYEIXJMLYLPA-NTEUORMPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.3, ALogP 3.55, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)CO/N=C(\C)c2cc3ccccc3o2)cc1
InChIKey: XRTHDIICMYEMID-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 4.37, HBA 4, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)c(C)cc1Br
InChIKey: HTAJPXVWRNSSQT-UFWORHAWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.31, ALogP 3.72, HBA 5, HBD 3, PSA 81.92, QED 0.4
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1
InChIKey: CKWJUXRJAWRVRI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.73, ALogP 3.19, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIKey: RBIPRARFXNSRFU-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.28, ALogP 3.42, HBA 5, HBD 2, PSA 71.95, QED 0.55
Compound (SMILES): CCCCn1/c(=N\C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HVAKRZXYPOCFJG-QLYXXIJNSA-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 448.48, ALogP 3.27, HBA 8, HBD 0, PSA 108.17, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)ccc1O
InChIKey: IMPXBHBALNQOGY-YDZHTSKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 2.77, HBA 5, HBD 3, PSA 91.15, QED 0.48
Compound (SMILES): O=C(O)Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: XYJBNYLLKQYTLY-UDWIEESQSA-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 305.33, ALogP 3.92, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=N/C3CCS(=O)(=O)C3)o2)cc1
InChIKey: QAZWLPDJVIFPMC-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.44, ALogP 1.2, HBA 6, HBD 1, PSA 119.8, QED 0.81
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Br)s1
InChIKey: GWNFRNHSIOCVTB-AWNIVKPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.24, ALogP 3.53, HBA 7, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): BrC(/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=C/c1ccccc1
InChIKey: VOIWWGCVDFCTAW-RTMICUHXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cccs2)c([N+](=O)[O-])c1
InChIKey: FLFRYERNBLPXNL-NVNXTCNLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.34, ALogP 2.49, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): Nc1ncc(Br)cc1/N=C/c1ccccc1
InChIKey: OZFHWELCBWFVEW-VIZOYTHASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.14, ALogP 3.18, HBA 3, HBD 1, PSA 51.27, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccncc1
InChIKey: OLTLTHDETSSUIA-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.3, ALogP 1.74, HBA 6, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): C/C(=N/OC(=O)c1ccccc1)c1oc(C)nc1C
InChIKey: ICGYKBREYBHOGS-YBEGLDIGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 2.87, HBA 5, HBD 0, PSA 64.69, QED 0.48