lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2sc(NN=C3CCCCCC3)nc2c1
InChIKey: SHCZYNHWHJHQTP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.38, ALogP 4.42, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)C1CC1
InChIKey: BODCZIGGXYEQKC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 254.74, ALogP 2.56, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): COc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc1
InChIKey: BLRGGQBYRILMHV-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 465.35, ALogP 3.93, HBA 5, HBD 2, PSA 79.95, QED 0.34
Compound (SMILES): Cc1nc(O)c2cc3ccccc3cc2n1
InChIKey: CYCCTYUWQCTYGY-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 210.24, ALogP 2.8, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): COc1ccc(C(=S)N(C)C)cc1OC
InChIKey: ILIUOAJYRLUFQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.31, ALogP 1.94, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: JHBPOHXMGXGVKC-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 340.3, ALogP 4.41, HBA 4, HBD 1, PSA 64.4, QED 0.48
Compound (SMILES): CCC(Sc1nc2cc(C)ccc2[nH]1)C(=O)O
InChIKey: VEERFSCCRPWLDF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.32, ALogP 2.83, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: UVGDROGERLILBH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 4.25, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2
InChIKey: WWONWDKFZWLQQV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.56, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1C
InChIKey: RDOIDHBREUYMGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.36, ALogP 3.11, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=O
InChIKey: QGBHZVPOCRMPSM-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 342.38, ALogP 2.86, HBA 5, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1)oc1ccccc12
InChIKey: HCMLFCXEIXWWRQ-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 362.34, ALogP 4.76, HBA 5, HBD 1, PSA 94.61, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZFFXTMGRPCBVHP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1
InChIKey: DNSRNVQVKYHZPX-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 390.49, ALogP 3.76, HBA 8, HBD 1, PSA 90.14, QED 0.61
Compound (SMILES): CC(C)C(C(=O)NC1=NCCS1)c1ccc(Cl)cc1
InChIKey: BDZXBWOFMCKTQQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.82, ALogP 3.3, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
InChIKey: WPQLXYDMCZJLIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 1.54, HBA 6, HBD 2, PSA 110.8, QED 0.76
Compound (SMILES): CCCCn1c(=O)n(CC(=O)Nc2c(CC)cccc2CC)c(=O)c2c1nc(CO)n2CCC
InChIKey: UQJCXCKRMGOHFH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.59, ALogP 2.83, HBA 8, HBD 2, PSA 111.15, QED 0.45
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2sccn2c1=O
InChIKey: ASQMPQJCKUIFQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.32, ALogP 1.08, HBA 6, HBD 1, PSA 76.36, QED 0.78
Compound (SMILES): COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: FQAOKDLJUOIMDU-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 447.5, ALogP 2.32, HBA 8, HBD 3, PSA 122.54, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: VENYKSBIRHNTHQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 267.38, ALogP 3.25, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: WSKMNDAKLBHAKO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 583.07, ALogP 4.12, HBA 9, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): CCN(c1ccccc1)c1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIKey: HQLHBGBYYIDIPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.45, ALogP 4.65, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: PAQNCIRKVOBURI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.01, ALogP 4.96, HBA 3, HBD 2, PSA 61.77, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1
InChIKey: ATFRTVKZWSXVCM-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.37, ALogP 2.65, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1
InChIKey: DKMVGJQZEYWODS-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 505.69, ALogP 3.53, HBA 8, HBD 1, PSA 95.5, QED 0.35
Compound (SMILES): O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1ccccc1
InChIKey: GVUQRNKAEQWFMA-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 321.38, ALogP 2.33, HBA 3, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)Nc2nnn(C)n2)cc1
InChIKey: BCTCBVIEXIJXAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.23, ALogP 0.77, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIKey: HXIQYSLFEXIOAV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.55, ALogP 6.46, HBA 3, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCN3C(S)=NC(C)(C)CC3C)CC2)c1
InChIKey: YYNWZYLVLFNKLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.64, ALogP 3.89, HBA 4, HBD 1, PSA 39.15, QED 0.74
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1
InChIKey: AEXOGGYTSSLKPK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  22009 nM (pChEMBL 4.6570000648498535)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O
InChIKey: CRIISHUYFZPAIR-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 2.62, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): CCOc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
InChIKey: KPRNHZBMZXBRHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.55, ALogP 3.84, HBA 12, HBD 2, PSA 136.65, QED 0.31
Compound (SMILES): CCN(CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1)c1ccccc1
InChIKey: FPINGFDOQFIVJE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.04, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIKey: WWKYMVNWQOSIRV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.5, ALogP 2.93, HBA 5, HBD 2, PSA 87.2, QED 0.46
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1cccc(Cl)c1
InChIKey: LYYAGVSPDZKKHJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 309.79, ALogP 2.89, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nncs2)c(Cl)cc1Cl
InChIKey: NMMDWWLKNRDWES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.32, ALogP 3.13, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1
InChIKey: VZZWYLZHWJEGPZ-XDHOZWIPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.41, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: WZDJAJUTQNAWAK-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 349.44, ALogP 4.21, HBA 6, HBD 1, PSA 79.67, QED 0.67
Compound (SMILES): CC(=O)Cn1ncc(N2CCCCC2)c(Cl)c1=O
InChIKey: LATILFWTXUENFS-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 269.73, ALogP 1.48, HBA 5, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(OC)c(C)c2C)c(OC)cc1Cl
InChIKey: QTCAKMPBKAQAHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.87, ALogP 3.78, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: MJMINEQRVVTMDR-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.19, HBA 6, HBD 2, PSA 117.84, QED 0.77
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)o1
InChIKey: BSHVJODVQWCOCC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.46, ALogP 5.4, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1c1c(Cl)cccc1Cl
InChIKey: LVRUCYFEUDJFQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.33, ALogP 6.87, HBA 3, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-ZYLWCEDLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: VCHVHFKLBMETMC-XMHGGMMESA-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 391.43, ALogP 2.5, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCC=CCCCCCC(=O)O
InChIKey: INTMXOMSWZOUOA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.68, ALogP 9.23, HBA 1, HBD 1, PSA 37.3, QED 0.14
Compound (SMILES): CC1(C)CC(=O)C(C(c2cccc(O)c2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: MQECCVSOXCCXSI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.47, ALogP 3.33, HBA 6, HBD 2, PSA 108.74, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIKey: WUPCTGPXAURMAM-VOTSOKGWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.26, ALogP 2.52, HBA 4, HBD 1, PSA 85.38, QED 0.51
Compound (SMILES): O=C1N=C(N2CCCCC2)SC1=C1CCCCC1
InChIKey: UNMBDCAEEOFVLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.39, ALogP 3.32, HBA 3, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc(Br)cc2)[nH]c1=O
InChIKey: MASVYRJFLZAGNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.1, ALogP 2.24, HBA 2, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): CC1CN(C(=O)c2cccc(COc3ccc(Br)cc3)c2)CC(C)O1
InChIKey: MFZQWORLZAHWRL-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 404.3, ALogP 4.28, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: HDYNBBDIGZPARS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.37, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)o2)c1
InChIKey: MQDAIDCUEBTDPQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.8, ALogP 4.38, HBA 5, HBD 1, PSA 76.22, QED 0.69
Compound (SMILES): COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC
InChIKey: XOJVHLIYNSOZOO-RVDKUWPISA-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 534.56, ALogP 0.47, HBA 11, HBD 4, PSA 153.37, QED 0.31
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIKey: INDOSJJRBSABMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.37, ALogP 3.1, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(C)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: OZAGQWBWALYFMS-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 408.54, ALogP 6.71, HBA 4, HBD 0, PSA 41.52, QED 0.34
Compound (SMILES): COc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br
InChIKey: MWWZJIGTYVKQKN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.27, ALogP 2.33, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): CCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4nnc(C)s4)c3)CC2)o1
InChIKey: GPEKZERSAQBFAX-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 410.54, ALogP 4.52, HBA 6, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CN(C)/C=C(\C(=O)c1ccc(F)cc1F)c1nnnn1-c1ccccc1
InChIKey: VYGPEAILNMPSRC-RVDMUPIBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.35, ALogP 2.73, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): O=C(c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1)N1CCOCC1
InChIKey: VWBCBODZBIHRHX-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 464.52, ALogP 3.56, HBA 4, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): CCCc1ccc2oc(C(=O)NCCc3cnn(C)c3)c(C)c2c1
InChIKey: DQTNUKZJLQGQHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.41, ALogP 3.4, HBA 4, HBD 1, PSA 60.06, QED 0.76
Compound (SMILES): COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: GSFQBOVSTNQOBB-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 360.44, ALogP 1.52, HBA 7, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2F)cc1
InChIKey: PVYZOFQADQEVBE-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.57, ALogP 4.33, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CCO/C=C1/C(=O)N(C)C(=O)c2cc(OC)ccc21
InChIKey: PBKDBLSEJSDHGZ-XYOKQWHBSA-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 261.28, ALogP 1.68, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCN3C.O=C(O)C(=O)O
InChIKey: DIRZDMUFEWPNAD-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 213.28, ALogP 2.12, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12
InChIKey: GCZMWCPKGCNKSV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.43, ALogP 3.78, HBA 6, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): Fc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WUZZBYHDTSHXFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.54, ALogP 3.83, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): COc1ccc2c3c(cccc13)NN=C2C
InChIKey: MXCNJRIUQVTTPS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)nc1
InChIKey: OIGIHTXHGCAIOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.51, ALogP 3.11, HBA 7, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): NC(=O)c1c(-c2cccs2)csc1N
InChIKey: AOKUOQRFZXRQBM-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 224.31, ALogP 2.16, HBA 4, HBD 2, PSA 69.11, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: RAZFCMDURMUDAA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.56, ALogP 3.21, HBA 5, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)ccc1Br
InChIKey: YYOZBJVGXCNIDH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 6701 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.17, ALogP 3.17, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C(NC1=Nc2cccc3cccc(c23)N1)c1ccccc1
InChIKey: PJKBIJNPOJPHAR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 287.32, ALogP 3.68, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: IHOWGNSDOKKWMZ-DHZHZOJOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.45, ALogP 3.83, HBA 5, HBD 2, PSA 93.5, QED 0.34
Compound (SMILES): CCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: IWJNZBHQCCLWEI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.48, ALogP 3.06, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: SYIWCBQTPBPHJQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Clc1nnc2ccc(-c3ccccc3)nn12
InChIKey: IWCCSYIXLLUUAF-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 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: FNUBPCQDJJOKAG-GHOUJFAYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.49, ALogP 3.46, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): c1cncc(-c2nnc(SCc3cccc4ccccc34)o2)c1
InChIKey: YMJNUXHEAVJPKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.58, HBA 5, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CN2CCN(Cc3ccc(C(=O)OC)o3)CC2)o1
InChIKey: XLYLYBYBDCLOKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.38, ALogP 1.76, HBA 8, HBD 0, PSA 85.36, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1
InChIKey: CQFJZOFIFSPGIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): Cc1c(O)c(=O)n(-c2ccccc2)n1C
InChIKey: SKVPTPMWXJSBTF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 204.23, ALogP 1.19, HBA 4, HBD 1, PSA 47.16, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: COAYUHPRTKSKLA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.3, ALogP 2.81, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): O=C(c1nc[nH]n1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: WSIHVCBLCRRHIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.41, ALogP 1.89, HBA 6, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): O=c1[nH]c(-c2ccccc2O)nc2ccccc12
InChIKey: OVVWPYNVWLHEGE-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 238.25, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1
InChIKey: WRORGQPCSCCUKP-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 494.62, ALogP 3.75, HBA 6, HBD 0, PSA 83.05, QED 0.47
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)/C=C/c1ccccc1
InChIKey: YUWYISGPLQXRTG-VAWYXSNFSA-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 310.35, ALogP 2.98, HBA 4, HBD 2, PSA 71.41, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1
InChIKey: BWTBZOLHOSVREZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.56, ALogP 5.36, HBA 7, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1
InChIKey: RSCGYCXDXYXZMC-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 346.84, ALogP 3.7, HBA 6, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): O=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3
InChIKey: QLMBHOQBBXZBQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.22, ALogP 1.56, HBA 5, HBD 1, PSA 85.37, QED 0.61
Compound (SMILES): Cl.NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IKMXJMNRHREPOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccc2ccccc12
InChIKey: NCNXKHROOPHKLM-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 444.56, ALogP 4.77, HBA 4, HBD 1, PSA 62.54, QED 0.41
Compound (SMILES): COCCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: IGSJJAQNZDDBFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.53, ALogP 2.64, HBA 5, HBD 2, PSA 52.99, QED 0.37
Compound (SMILES): COc1ccc(CNCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(OC)c1.O=C(O)C(=O)O
InChIKey: IRHTUCLFLBPVOG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.42, ALogP 4.72, HBA 4, HBD 2, PSA 55.51, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: IJAMPUSKECGEIE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4483.57 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.41, ALogP 4.38, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C(O)C1CSC(c2ccc3c(c2)OCO3)N1
InChIKey: XFGXAJCIOOXIGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.28, ALogP 1.2, HBA 5, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1
InChIKey: FOLFRFSOJLKHEX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)c[nH]c12
InChIKey: LDHJESZJVUTQSL-CSKARUKUSA-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 379.41, ALogP 3.88, HBA 5, HBD 2, PSA 88.62, QED 0.37