lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cccs1
InChIKey: KDIUXLDOFBPLPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIKey: OGCVGDICTLSPMO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.72, ALogP 3.63, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTZNBFQWMQHKP-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 270.29, ALogP 2.57, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CNC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: KLUFAKZRCDROLR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 2.17, HBA 5, HBD 2, PSA 78.92, QED 0.82
Compound (SMILES): S=C(Nc1ccc(Br)cc1)N1CCCC1
InChIKey: ITAMSJMEFRQULZ-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 285.21, ALogP 3.24, HBA 1, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: SPHWOEIHDLNOAK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1C
InChIKey: WRGNVNARAOOQBH-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 377.51, ALogP 5.61, HBA 3, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: LIJHFJPROHNTOO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.65, HBA 6, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIKey: IUMQPGNMJZOGOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.46, ALogP 2.92, HBA 6, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: KLOILKVMEUFDEC-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 434.54, ALogP 2.47, HBA 6, HBD 1, PSA 77.59, QED 0.64
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: GSBQTPRMYPOLSO-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 467.59, ALogP 1.63, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)s2)c(OC)c1
InChIKey: ATFLVBASRFUFAE-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 355.42, ALogP 3.4, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1
InChIKey: ALRFYNNXRDWKFF-QGOAFFKASA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 407.45, ALogP 4.37, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): C1CCN=C(Nc2nc3c(s2)CCCC3)CC1
InChIKey: GHUOKLVMULNZKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 3.41, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CCCN1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: YDEYZDJCXWEVSL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.42, ALogP 1.52, HBA 7, HBD 2, PSA 130.93, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Br)cc1
InChIKey: GVLLDISRPAYZPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.31, ALogP 5.68, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)ccc12
InChIKey: BPCUVPFNRWFFIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.25, ALogP 2.84, HBA 3, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc12
InChIKey: FJMOGFANZMUVGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.99, ALogP 5.41, HBA 5, HBD 1, PSA 67.18, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ccccc2oc1=O
InChIKey: COXYJHWSWKTSCZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 301.25, ALogP 3.32, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: LKHOSQNUTJPPBI-IEESQIRDSA-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 314.5, ALogP 3.05, HBA 5, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(CC(C)C)C2)C1
InChIKey: HFCAOQMJFHGRGW-SFHVURJKSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.45, ALogP 2.88, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: PKXIHIBAQGCPAB-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.37, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): COc1ccc(-n2cc(CNCC3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1
InChIKey: PALJNJMRWZIZIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.97, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: UMFXFFXEZJGCBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21
InChIKey: OJZPANNMVJWRFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
InChIKey: NDXOATUNXVCPTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): C=CCc1ccc(OCCCCNC(C)CC)c(OC)c1.O=C(O)C(=O)O
InChIKey: ZHNXBULHZGSJLE-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 291.44, ALogP 3.97, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Cc1nc(N2CCN(c3ncccn3)CC2)c2oc3ccccc3c2n1
InChIKey: LDKQBAHOVUEENH-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 346.39, ALogP 2.8, HBA 7, HBD 0, PSA 71.18, QED 0.55
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3n3c(N)nnc23)c1
InChIKey: ZGHPHSAYUJJCFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.33, ALogP 2.91, HBA 6, HBD 2, PSA 81.13, QED 0.59
Compound (SMILES): CCN(CC)CCSc1nc2ccccc2n1Cc1ccccc1.Cl
InChIKey: ANSGKLPFELZBNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.51, ALogP 4.52, HBA 4, HBD 0, PSA 21.06, QED 0.56
Compound (SMILES): Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)Oc3ccccc32)c1
InChIKey: YOYRJRDZVIQYKO-JBASAIQMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 524.67, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): CN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C
InChIKey: BVAREBUAIHEREW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 319.41, ALogP 3.02, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: YHIGYFWLDHFLQQ-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 368.39, ALogP 2.82, HBA 6, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1
InChIKey: FCEVPKDAWILUQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.81, ALogP 2.94, HBA 5, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: XQVCNAKOLLVSJF-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 405.5, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIKey: HRCVKNGPGJITCP-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 374.47, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21
InChIKey: DYHWFZJUFCNWBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.4, ALogP 3.12, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1
InChIKey: OKMAODFZGKOCAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 2.57, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12
InChIKey: JIKWXEVILBCLRY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.59, ALogP 5.06, HBA 8, HBD 1, PSA 85.59, QED 0.29
Compound (SMILES): CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: OVOJYWUNBMEBPF-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 439.57, ALogP 3.66, HBA 11, HBD 3, PSA 132.02, QED 0.37
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1nsc2ccccc12)c1ccccc1
InChIKey: SCPSXLLZKLCVES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.49, ALogP 5.04, HBA 4, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: QFGVFILLDPMYFC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.28, ALogP 4.66, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1occc1-c1nnc(S)n1CC(C)C
InChIKey: XPDKQJLFQHPHJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.33, ALogP 2.79, HBA 5, HBD 1, PSA 43.85, QED 0.83
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: MHPZAFBGDOALGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.5, ALogP 3.28, HBA 7, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Cc1nccc(-c2ccc(-n3c(C)ccc3C)cc2)n1
InChIKey: YKYCTAPCJHJHKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C)c1
InChIKey: HYOMKBGNJNFZII-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 364.47, ALogP 4.41, HBA 5, HBD 1, PSA 57.06, QED 0.88
Compound (SMILES): CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: VRGQEZHUWJGTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.39, ALogP 2.56, HBA 6, HBD 1, PSA 60.91, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)CCC2
InChIKey: XDHLOZVUUYVELM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.51, ALogP 4.88, HBA 5, HBD 1, PSA 63.99, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(C)cc1
InChIKey: ADIMOWRGNKKUGJ-FOCLMDBBSA-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 404.51, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC1(C)C(c2ccccc2)=NC(c2cccnc2)N1O
InChIKey: ILDXDHGIXWBHLY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.33, ALogP 3.05, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIKey: JYWSPOJUWGPPLL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.37, ALogP 2.93, HBA 6, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: YFILBTXVPJBVBG-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(S(=O)(=O)c3ccccc3)c12
InChIKey: CEGFCDUXCKLRIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 9921 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.6, QED 0.71
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(F)c1
InChIKey: WUBVOKGXZIFEJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: NGOFOBLLILMQNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.21, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1C
InChIKey: HAUUEJYWPQJHCJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 3.6, HBA 5, HBD 1, PSA 76.49, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)NCc3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: CMUQSAXLRBUJKO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.49, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): COCCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: WYBQDRVXGHKBEW-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 413.48, ALogP 1.69, HBA 9, HBD 1, PSA 104.73, QED 0.44
Compound (SMILES): COC(=O)CCCc1[se]c2ccccc2c1I
InChIKey: TXZNQBRXDXOQRQ-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 407.11
Compound (SMILES): COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1
InChIKey: AOMDZDYGAMGUFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.32, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: NNANDQTUQDGXHX-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 345.4, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: NCLPSSAAUMRJND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.34, ALogP 2.14, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)c1
InChIKey: YRQOGDMOWWQBIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.97, ALogP 4.92, HBA 5, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2s1
InChIKey: TVUFPZOJUJGDDD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 193.23, ALogP 2.3, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2cccnc2)cc1NC(C)=O
InChIKey: DYLRKTOOIFUKTL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.41, ALogP 1.54, HBA 6, HBD 2, PSA 106.62, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C
InChIKey: PFLZUNKGOCNYLI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.46, ALogP 2.59, HBA 5, HBD 1, PSA 77.4, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1
InChIKey: HNYYJPNLHIOQDO-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 235.24, ALogP 1.46, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): Cc1cccc(NCc2cccc3ccccc23)n1
InChIKey: CIWDBJDPJSIWRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.33, ALogP 4.16, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc(OC)c1OC
InChIKey: FDNYKQWJTPETSG-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 517.8, ALogP 7.14, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=S)sc3c(O)nc(C)nc32)cc1
InChIKey: RYRJXZBTCYDOJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 3.4, HBA 8, HBD 1, PSA 77.24, QED 0.58
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O
InChIKey: FHLUUTSUZYZHJY-KPKJPENVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.35, ALogP 2.2, HBA 8, HBD 0, PSA 116.05, QED 0.33
Compound (SMILES): Cc1ccc(-c2nnc(SCC(C)C)n2C)cc1
InChIKey: VSGLKXRKPVGBOY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.39, ALogP 3.54, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CCN1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1
InChIKey: FUXSGSZTAFLMFZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 3.84, HBA 7, HBD 0, PSA 78.67, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: QUQBPXUDNLUFHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.46, ALogP 2.59, HBA 6, HBD 2, PSA 101.05, QED 0.88
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1
InChIKey: VOYIYLAZUFYTGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 64310 nM (pChEMBL 4.190000057220459)
Descriptors: MW 331.44, ALogP 2.9, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21
InChIKey: GJZSNXLJROOMEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c(C)c1
InChIKey: FTTJXQSMGBMESD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 554.65, ALogP 3.55, HBA 7, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ODRZTJPGDYKFAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.93, ALogP 5.72, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1
InChIKey: BXWCSOZBXHGZIF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.89, ALogP 3.42, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)n(Cc3ccccc3)c(=O)c2c1)C1CC1
InChIKey: ZEHPKNYJMXGALT-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 359.43, ALogP 3.67, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc(Br)ccc1Cl
InChIKey: GOQWOURZYDWKIA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.75, ALogP 7.32, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1
InChIKey: NKIKANOKTSXHAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.45, ALogP 2.49, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CC(=O)c1c(O)cc(C)n(Cc2ccccc2)c1=O
InChIKey: OCTSBGDMFHHREW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C
InChIKey: ICTXHFFSOAJUMG-LASHMREHSA-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 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O
InChIKey: RBAZTIAUAYNQOK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 485.58, ALogP 5.43, HBA 6, HBD 0, PSA 65.82, QED 0.28
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)c2ccco2)CC1
InChIKey: MNEMUPNVNKZZNP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.39, ALogP 2.16, HBA 4, HBD 0, PSA 41.62, QED 0.87
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)c(=O)c2cc1OC
InChIKey: PEQPITJUESDYTQ-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 528.61, ALogP 3.33, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCCC1
InChIKey: QNPRMNJMVMLNHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.37, ALogP 2.18, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: MQHQFWKWWRFTOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.48, ALogP 3.24, HBA 5, HBD 3, PSA 100.43, QED 0.45
Compound (SMILES): COCCSc1ccccc1C(=O)NCc1ccco1
InChIKey: HUIQTTDZNBLRIC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.37, ALogP 2.95, HBA 4, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3c(OC)cccc3OC)cc12
InChIKey: RDILIKWYDQVTMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.41, ALogP 3.78, HBA 8, HBD 0, PSA 93.43, QED 0.31
Compound (SMILES): O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1
InChIKey: VHQFQNQWVLNTBG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  38028 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.43, ALogP 1.23, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: SUEJGYILKDAFBF-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.18, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.89