lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: YTQXXHALWAQGSY-UHFFFAOYSA-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 = 5898 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.16, ALogP 5.1, HBA 4, HBD 1, PSA 54.59, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(CCC#N)c3n2)c1
InChIKey: XBOMJAJPLPEHSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.33, ALogP 1.85, HBA 8, HBD 1, PSA 105.72, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(NCC2CCCCC2)nc1)N1CCOCC1
InChIKey: ARTBPSOKXHYIJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.46, ALogP 2.09, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCCN(C)C)nc(C)nc21
InChIKey: WHXNJEARBFOEJJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.5, ALogP 4.1, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: GZEHCOUUYMDRKD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13027 nM (pChEMBL 4.880000114440918)
Descriptors: MW 458.93, ALogP 3.62, HBA 6, HBD 2, PSA 118.12, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2c2ccc(N(C)C)cc2)cc1
InChIKey: KDARGBDUZZGLIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.63, ALogP 3.46, HBA 5, HBD 0, PSA 78, QED 0.53
Compound (SMILES): OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: ZNQPBWPWNXLKKI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.38, ALogP 3.72, HBA 5, HBD 2, PSA 61.28, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C=C2\N=C(SC)SC2=O)cc1
InChIKey: IZNIBNSPGVTNFK-UBXZVMTISA-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 291.4, ALogP 3.58, HBA 5, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: FIBATSPGNRZQTN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: AGBZJWQTKDBXCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.35, ALogP 2.42, HBA 4, HBD 1, PSA 58.1, QED 0.8
Compound (SMILES): C=CCC(Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.Cl
InChIKey: HJZRLTSMKCGOFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.39, ALogP 2.39, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1
InChIKey: GXUMFSPBOSHKQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.52, ALogP 3.05, HBA 7, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIKey: YMBDKNDJNJIXSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 5.13, HBA 6, HBD 0, PSA 57.01, QED 0.29
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1
InChIKey: ATQPHPMNDVIOMX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.4, ALogP -0.95, HBA 8, HBD 0, PSA 107.68, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VMBFFHZLNCWIEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 388.49, ALogP 1.09, HBA 5, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCOCC1
InChIKey: VWNOHUSMXJLZIH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.24, ALogP 1.64, HBA 6, HBD 0, PSA 75.43, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1
InChIKey: JGHSIHWEEQODNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.4, ALogP 4.9, HBA 4, HBD 1, PSA 70.89, QED 0.67
Compound (SMILES): O=C(Oc1ccc(OC(=O)C2CCC2)cc1)C1CCC1
InChIKey: RYJKCLXPTXWCIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(NCc1cccs1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1
InChIKey: PJOGDYZSGSKSTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.61, ALogP 5.9, HBA 6, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GIKPKXMPTNRNAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.59, ALogP 4.01, HBA 7, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ZJEHFZGBHSPLND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.49, ALogP 2.85, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
InChIKey: DPGPIFODEPGGKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.41, ALogP 1.59, HBA 8, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIKey: AASNTIRVKGZBIV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6315 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.23, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): COc1cccc(O)c1O
InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: XQGHSLYQBZDYJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 489.92, ALogP 5.4, HBA 6, HBD 2, PSA 116.23, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: NCSMCVZNYCCOGI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.24, ALogP 2.24, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MFFBAVUXCAMGJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 2.14, HBA 6, HBD 2, PSA 121.46, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)c1
InChIKey: VTLLJKOMQJTDBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.55, ALogP 3.66, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCC(C)CC2)cc1
InChIKey: OJZQWRXKUXLSSO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.59, ALogP 3.56, HBA 7, HBD 0, PSA 65.18, QED 0.53
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccs1)N1CCCCCC1
InChIKey: BBNAMJBRRFARQZ-UHFFFAOYSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.45, ALogP 1.82, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)ccc2OC)cc1
InChIKey: XKEAEPFHGBHIRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 537.59, ALogP 4.94, HBA 8, HBD 2, PSA 128.99, QED 0.29
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: JLUUSKMNVVFFMQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.47, ALogP 3.07, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)nc1
InChIKey: HXPWPPNGGSWSCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.35, ALogP 2.31, HBA 5, HBD 0, PSA 62.51, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2ccccn2)c(Br)c1
InChIKey: YPVZRGVYCFMKKU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.27, ALogP 3.04, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): Cl.Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: AIJQZOIKFHECIG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1
InChIKey: VCJTZWXDMWDKAV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
InChIKey: NREFQBVXBYJUDS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.56, ALogP 4.59, HBA 5, HBD 2, PSA 49.3, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1
InChIKey: UNJZBNPKRDWKJD-HMAPJEAMSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6072 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.5, ALogP 3.8, HBA 5, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1
InChIKey: JRYJPEHYWQAAEV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.5, ALogP 3.74, HBA 5, HBD 2, PSA 83.66, QED 0.57
Compound (SMILES): COc1cc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O
InChIKey: LPBAKOPKPNPQTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.49, ALogP 5.28, HBA 7, HBD 1, PSA 78.63, QED 0.4
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: JWFBAKGMKWVJSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.44, ALogP 3.5, HBA 7, HBD 1, PSA 81.51, QED 0.64
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1
InChIKey: SPGYFZIJBSMMEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 2.72, HBA 6, HBD 0, PSA 60.15, QED 0.42
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
InChIKey: FWQCLAIJFUCLPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.42, ALogP 3.47, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1OCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: MNVPFQGLGIDIPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.36, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AEBHMQALVKZIOJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4359 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.86, ALogP 3.63, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CCOc1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)NC3=S)sc2c1
InChIKey: VFQCBFLKVRWDCF-DHDCSXOGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.93, ALogP 4.61, HBA 5, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): NC(=S)Nc1ccc(Oc2ccc(NC(N)=S)cc2)cc1
InChIKey: GPAHOGJQSCYIOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 2.79, HBA 3, HBD 4, PSA 85.33, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: AKQRIMAIGHZUEL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): NNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: XBTNRNUKBRUSJN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.29, ALogP 2.08, HBA 6, HBD 2, PSA 85.31, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIKey: HORYKKSZAGYQKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.8, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccccn1
InChIKey: RJOTVVITPQRPOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.07, HBA 7, HBD 0, PSA 71.57, QED 0.38
Compound (SMILES): N=C1/C(=C/c2cccs2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: CJXXFYAGYYIVCZ-KXXGJRMMSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 384.51, ALogP 4.26, HBA 6, HBD 1, PSA 68.88, QED 0.63
Compound (SMILES): O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCCCCC1
InChIKey: FAWVPFHQJOPOLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.51, ALogP 4.19, HBA 4, HBD 1, PSA 58.1, QED 0.81
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1
InChIKey: TYYALHMLOJAUQA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.31, ALogP 2.67, HBA 4, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZMRJSXJKEVTHDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.82, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: WJGBHWYNWNWXRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.33, ALogP 2.81, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIKey: JRHUSIMAWZEKIL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.41, ALogP 2.86, HBA 6, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCCNc4ncc(C(F)(F)F)cc4Cl)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LSBRYFBZLVLZKN-BYAHSPKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 764.24, ALogP 6.87, HBA 8, HBD 1, PSA 106, QED 0.13
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1OC
InChIKey: YTYIIPKSEJJKDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.36, ALogP 2.57, HBA 8, HBD 1, PSA 112.36, QED 0.51
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)c1
InChIKey: GMLKDFLNOCMUGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): N#CC(c1ccc(Cl)nn1)c1ccc(Cl)cc1Cl
InChIKey: FAOVXZQPGCBKSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.56, ALogP 4.09, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): COc1cccc(NSC2(Cl)C(=O)c3ccccc3OC2(C)C)c1
InChIKey: YJSNMBCYQQULAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.87, ALogP 4.74, HBA 5, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): COc1ccccc1OCC(=O)Sc1ccc(C)cc1
InChIKey: IQMBLFGTCSGJOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.37, ALogP 3.7, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1
InChIKey: IELJCNPHFSSWQX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.69, ALogP 2.55, HBA 5, HBD 1, PSA 93.83, QED 0.39
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: IRERBAPJPAMZEP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(F)cccc1Cl
InChIKey: KQBGZQDQJMSBCE-FNORWQNLSA-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 238.65, ALogP 2.13, HBA 2, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(C)cc2)cc1
InChIKey: DLXSTEDPCGWODW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.5, ALogP 3.39, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1-c1ccccc1
InChIKey: ZIPQMFCKSSOUFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.4, ALogP 4.6, HBA 6, HBD 0, PSA 81.44, QED 0.59
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMSBOTBYKOECEA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 10241.3 nM (pChEMBL 4.989999771118164)
Descriptors: MW 459.46, ALogP 3.23, HBA 7, HBD 0, PSA 106.09, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2C)c(OC)c1
InChIKey: IRTVXRMTMWIMEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 4.01, HBA 4, HBD 1, PSA 60.7, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIKey: AEUFQMMHORQIAB-QPJJXVBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.48, ALogP 2.4, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: MXMOHZZDQOVFRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 3.65, HBA 5, HBD 2, PSA 104.39, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: OSRRXHGMUNUMRB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccc(OCC(=N)NNC(=O)c2cccnc2Oc2ccccc2)cc1
InChIKey: ARIRAGBIEUJULV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.42, ALogP 3.17, HBA 6, HBD 3, PSA 105.56, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(-c3ccccc3N)nc2c1
InChIKey: LRDGQNBZALRXLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1
InChIKey: INHWSVNHNBYHTD-HEYHWPDRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.48, ALogP 2.67, HBA 6, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): c1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: XYRSIIPMFTZWDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): CC1(C)C(O)C=C[C@@]2(C)C1CC(=O)O[C@@]1(C)C3=CC(=O)OC(c4ccoc4)[C@]3(C)CCC21
InChIKey: NCNXULVCMORARX-HXHDBIJLSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 1, PSA 85.97, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: FNEJZMABDUCNBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.53, ALogP 1.94, HBA 7, HBD 0, PSA 96.23, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Cl)cc1
InChIKey: IZWOKUYAVQSMKE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.85, ALogP 3.85, HBA 5, HBD 1, PSA 76.36, QED 0.58
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C
InChIKey: MFDXKWQZOYSRTF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 455.32, ALogP 5.04, HBA 5, HBD 3, PSA 113.33, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)o2)cc(-c2nc3ccccc3o2)c1O
InChIKey: BOMXTPNZSPDNQN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.23, ALogP 5.12, HBA 5, HBD 2, PSA 88.5, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C
InChIKey: KVYUSSDPIPUYPS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 1.42, HBA 6, HBD 0, PSA 56.17, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(OC)cc2)c1C
InChIKey: JTVTYQJGAQTJPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N=C2N)ccc1O
InChIKey: OVJVVTLPOZCJIU-POHAHGRESA-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 264.31, ALogP 2.36, HBA 5, HBD 2, PSA 84.91, QED 0.87
Compound (SMILES): CCc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1
InChIKey: BJNOLMFSGRXUSF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter. In this assay, we utilize purified firefly luciferase in lieu of a cellular reporter to identify compounds interacting directly with luciferase in the primary screen. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.56, ALogP 3.44, HBA 6, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Br)cn1
InChIKey: VLKHCWKBVBYCPJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: JUKKCUYKLMQYHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.35, ALogP 1.25, HBA 6, HBD 4, PSA 133.6, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1
InChIKey: KDOLBTAMOQOYOB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.81, QED 0.71