lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)o1
InChIKey: QCQDJZKFYBCOKK-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.98, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: DSTKAXBTHYRORR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC
InChIKey: VLCGMWOTEWSJRJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.4, ALogP 4.45, HBA 4, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIKey: COKWDXDLRHMQJS-CSKARUKUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.35, ALogP 3.21, HBA 5, HBD 1, PSA 78.92, QED 0.59
Compound (SMILES): CC(Cc1ccco1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIKey: BMADKVZKOZTBGN-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 336.41, ALogP 1.89, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: GVLXTBMWZDIKCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.45, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC(CNCC1CCCO1)COc1cccc2ccccc12
InChIKey: VOHCIXMVPQJCBT-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 299.41, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIKey: BBDXIMDSJRRLGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.83, ALogP 3.08, HBA 5, HBD 2, PSA 108.03, QED 0.65
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1
InChIKey: KXAHTHUGPBSXNS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 488.57, ALogP 3.88, HBA 6, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): Cc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)Cl)cc1F
InChIKey: HVZZCOGLJCDBBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.26, ALogP 3.8, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: ZNFVRFACFLNXFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.81, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
InChIKey: TZZITLDHICFNEX-SDNWHVSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.4, ALogP 2.07, HBA 7, HBD 2, PSA 106.2, QED 0.56
Compound (SMILES): Cl.Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1Cl
InChIKey: YKVDEYVZTISPPL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.76, ALogP 4.42, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): Cn1c(CNc2ccc(F)cc2)nc2ccccc21
InChIKey: MWMHJOBJEKQQIB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.3, ALogP 3.32, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)C(=O)C(F)(c1ccccc1)C(=O)N2
InChIKey: LMERJRVGFBHEIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  7030 nM (pChEMBL 5.1529998779296875)
Descriptors: MW 319.72, ALogP 3.35, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1
InChIKey: FJTHCMKBDIJNFI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.5, ALogP 2.98, HBA 6, HBD 0, PSA 93.89, QED 0.67
Compound (SMILES): CCOc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: WFNVXQSKBQAFMR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.48, ALogP 5.11, HBA 3, HBD 4, PSA 58.01, QED 0.24
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc21
InChIKey: NCDWMTHMSKAXPG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.42, ALogP 3.77, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOCCCn1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIKey: GUXPDSLNXQVYEN-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 411.55, ALogP 4.73, HBA 7, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CCc2ccccc2C1
InChIKey: VGPXRFXMBOMBDW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.54, ALogP 3.59, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): CC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: JWBABAFTULPGIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.38, ALogP 3.46, HBA 4, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC
InChIKey: ZVJBPVOVKFEUJZ-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 544.94, ALogP 4.42, HBA 8, HBD 1, PSA 120.37, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: AMNSXTYBGBTLBP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 0.88, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1
InChIKey: UKKBGPOSCXKRAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.7, HBA 5, HBD 1, PSA 75.44, QED 0.73
Compound (SMILES): COCc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: YWIQHRNOJXUJIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.85, ALogP 5.09, HBA 4, HBD 0, PSA 35.01, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: GYICFNXDEQEEFQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.46, ALogP 5.17, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Cc1nc2oc3c(O)ncnc3c2c2c1COC(C)(C)C2
InChIKey: CCGSXAGOXGTTEN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 285.3, ALogP 2.64, HBA 6, HBD 1, PSA 81.27, QED 0.68
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: HDTAHVQUGITXLL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.47, ALogP 3.82, HBA 6, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIKey: JUQDSFRVKMETHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XLNBGXSUYFKJFF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: FKMQPNLAOTYLQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.49, ALogP 3.91, HBA 5, HBD 0, PSA 49.15, QED 0.79
Compound (SMILES): COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: CONKVTOMAUDLAB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.55, ALogP 4.16, HBA 8, HBD 1, PSA 91.41, QED 0.35
Compound (SMILES): Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nccs1
InChIKey: VYQNSCQBALXPSO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.45, ALogP 4.29, HBA 6, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: AOCOTVKZUPGBBT-UQBPGWFLSA-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 448.52, ALogP 4.44, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c1
InChIKey: HPLUGDRVHQZUOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccco2)c(OCC)cc1-n1cnnn1
InChIKey: RNOVWKKVYMDOTA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.43, ALogP 1.53, HBA 9, HBD 1, PSA 121.37, QED 0.58
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: SCNANPLSNGDYJM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.47, ALogP 1.75, HBA 7, HBD 1, PSA 107.36, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: BRNSTQBPNYQXDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 2.46, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: WWPDFQGBFIREKS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1=CCS(=O)(=O)C1
InChIKey: SKVXXLKCNIDAQW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.3, ALogP 0.64, HBA 4, HBD 0, PSA 71.52, QED 0.59
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2cccc3ccccc23)cc1
InChIKey: FSPCMCVKNSABLN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.55, ALogP 4.73, HBA 5, HBD 0, PSA 66.81, QED 0.57
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(-n2cnc3ccccc32)c2ccccc21
InChIKey: SLLKJHBUGBFIIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.31, ALogP 2.79, HBA 6, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1
InChIKey: CWOPWWUKVCBCML-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.4, ALogP 1.11, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: XRSWUUNDRHPQNZ-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 455.58, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): Cc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)s1
InChIKey: DCKMIMBFLXFUSV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.63, ALogP 4.83, HBA 7, HBD 0, PSA 53.86, QED 0.36
Compound (SMILES): CCCCCCCc1nc2nc(C)c(Br)c(O)n2n1
InChIKey: PRUKBSHAOKNJRU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.23, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.83
Compound (SMILES): CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PLOBYVFMAYCJEK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.48, ALogP 3.18, HBA 3, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: QPSZHFMJGUIKJD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.31, ALogP 2.97, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NQIADKADQQLSDB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.31, ALogP 3.21, HBA 8, HBD 0, PSA 112.27, QED 0.29
Compound (SMILES): Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBDLCLFELXXBIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: NVPULQRBTOUZRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.79, ALogP 3.83, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1
InChIKey: DKGRKRGSRLZGFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: DNRLQICTDSCQPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.34, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIKey: DMEQLNWEKHKODN-VQHVLOKHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.43, ALogP 2.54, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1
InChIKey: MZLUIFVHGMCKKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.3, ALogP 2.71, HBA 5, HBD 2, PSA 110.57, QED 0.62
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(S)n1
InChIKey: JXIYNECIGZSIKR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.31, ALogP 2.39, HBA 5, HBD 1, PSA 43.08, QED 0.53
Compound (SMILES): Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIKey: YSFAXDHDPRZXTB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.36, ALogP 4.71, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1
InChIKey: DLLSRTZFILREBO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.38, ALogP 3.33, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1
InChIKey: JGYZDKDCKPRYSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.55, ALogP 2.74, HBA 8, HBD 0, PSA 72.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
InChIKey: WVBAHJMVSSFBHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.33, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: RKUUFWNFWUYYCQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1
InChIKey: WGQRWSAUNWIKKA-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 452.97, ALogP 5.57, HBA 6, HBD 0, PSA 72.12, QED 0.34
Compound (SMILES): O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIKey: DKFMYTUWVPWBLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.19, ALogP 4.13, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIKey: PEGAJXDFGSTJQX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.45, ALogP 4.99, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cc1nc(S)sc1Cc1cc(Cl)ccc1Cl
InChIKey: TYGYNYXIPWEXDP-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 290.24, ALogP 4.64, HBA 3, HBD 1, PSA 12.89, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: OYWGYVDFICLTAO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.87, ALogP 4.66, HBA 4, HBD 0, PSA 70.83, QED 0.41
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: DFDMNGZABIACOI-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 452.57, ALogP 3.38, HBA 4, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: JYVWHTQFEMVQIJ-HMMYKYKNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 4.22, HBA 3, HBD 1, PSA 69.97, QED 0.7
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2coc(C(N)=O)c2)cc(C(=O)OC)c1
InChIKey: PVNRZXULFXKQQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.35, ALogP 0.75, HBA 8, HBD 2, PSA 155, QED 0.69
Compound (SMILES): CCc1c(O)n2c(nc1=O)sc1ccccc12
InChIKey: GIYZNZJPDWQHGJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.29, ALogP 2.18, HBA 5, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)cn1
InChIKey: IDMUQYGLMFJSDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508, ALogP 5.39, HBA 5, HBD 1, PSA 88.6, QED 0.35
Compound (SMILES): CCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WEQSKGVQKRPOPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.79, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCC(CC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UNSIDJBKRBHJGF-FMIVXFBMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.5, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C1/C(=C\Nc2ccccc2)CCN1c1ncccn1
InChIKey: AHQZCMJYBADUCL-QXMHVHEDSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.3, ALogP 2.21, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: IQWQGQREZKOSCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP 4.14, HBA 4, HBD 1, PSA 80.65, QED 0.57
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cc1ccccc1
InChIKey: FBNGFCAKZRBBBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.48, ALogP 3.01, HBA 5, HBD 0, PSA 80.06, QED 0.56
Compound (SMILES): COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: QQVGDCDFDWZVKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.47, ALogP 2.7, HBA 7, HBD 1, PSA 81.91, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1
InChIKey: FZCGJEZSWYCTDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.33, ALogP 2.32, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: MNJKMJKTRMPDET-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.62, ALogP 2.86, HBA 7, HBD 3, PSA 131.41, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: QESWEESSKUXCAJ-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 533.65, ALogP 5.92, HBA 8, HBD 0, PSA 82.48, QED 0.37
Compound (SMILES): C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1
InChIKey: AEOYDZOBAHWZDT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.57, ALogP 3.19, HBA 7, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: KDBMTBGGSOYBFT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.59, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: TYHFTTTVSAFYBK-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 296.33, ALogP 3.01, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C
InChIKey: INILPAGOLCXMPO-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 257.72, ALogP 3.47, HBA 3, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): Cl.c1ccc(CSCc2cn3ccccc3n2)cc1
InChIKey: NKUTYGSIQGYESS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.36, ALogP 3.77, HBA 3, HBD 0, PSA 17.3, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1cccnc1O2
InChIKey: BTVAOBBQDICNNN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.81, ALogP 5, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): CCc1cccc2cc3c(N)c(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)sc3nc12
InChIKey: WPUYSONSJIOUHI-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 480.62, ALogP 4.63, HBA 6, HBD 2, PSA 105.39, QED 0.43
Compound (SMILES): O=C1C2CCC(C(O)C2)N1Cc1ccccc1
InChIKey: SZZBRBACJAEQMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.29, ALogP 1.56, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)=O)CC1
InChIKey: LBHUKJXZUPVPAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.88, ALogP 3.98, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1
InChIKey: DEPJJVFCCCOBAS-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccn3)c3ccccc3n2)c(OC)c1
InChIKey: SGACHMFTBXALDC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.47, ALogP 4.32, HBA 6, HBD 2, PSA 85.37, QED 0.47