lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)no1
InChIKey: SKFPWCKWKYZETO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.46, ALogP 2.03, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)NC(=O)NC1CCCC1
InChIKey: AWLIHRQNBCIVNX-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. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.49, ALogP 2.75, HBA 6, HBD 3, PSA 113.18, QED 0.35
Compound (SMILES): SC1=NC[C@H](c2ccccc2)N1CC1CCCCC1
InChIKey: HOVRZQNHIWAQSR-OAHLLOKOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 274.43, ALogP 3.91, HBA 2, HBD 1, PSA 15.6, QED 0.83
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: FNSMKAFZZJLDNY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 438.56, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12
InChIKey: RNINQQCBKGHMIO-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 410.5, ALogP 5.06, HBA 6, HBD 1, PSA 88.37, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: DPRVXDXIGIWYJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.27, ALogP 4.7, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCCCCCC(C)OC(=O)Nc1cccc2ccccc12
InChIKey: AAMFJRVOHLKXLD-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 299.41, ALogP 5.75, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1
InChIKey: WREAHJIUMZROIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.39, ALogP 3.44, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O
InChIKey: WTKFWIYMYJOQHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.94, ALogP 2.54, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
InChIKey: LXWLOFYIORKNSA-GZTJUZNOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 622.71, ALogP 3.15, HBA 12, HBD 2, PSA 171.96, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1)NC(NNc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIKey: CHXUOWUWBLMGEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.32, ALogP 3.78, HBA 3, HBD 3, PSA 53.16, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(SCC#N)nc3ccccc3c2=O)cc1OC
InChIKey: UMURVRSKWBHUHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.56, ALogP 3.17, HBA 8, HBD 1, PSA 106.24, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1nc(C)cc1C
InChIKey: CRBNLIHFKGJOMK-DEDYPNTBSA-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 378.52, ALogP 5.11, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1
InChIKey: BABCXYYBWFBPBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 3.94, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CSc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIKey: VZQMIQSAUKNDSF-JLHYYAGUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6153 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.43, ALogP 3.76, HBA 5, HBD 1, PSA 72.19, QED 0.72
Compound (SMILES): CC(=O)NCCC(Cc1ccccc1)c1ccco1
InChIKey: KJWGMMNAWZVAAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.33, ALogP 3.13, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1
InChIKey: QIMNYLNORLTPRB-CMDGGOBGSA-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 377.44, ALogP 2.53, HBA 6, HBD 0, PSA 74.3, QED 0.54
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1
InChIKey: MFUCBYRUQFMVJU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2cccnc2O)C1
InChIKey: ZEADELJNDAXDOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 1.2, HBA 5, HBD 1, PSA 79.73, QED 0.84
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: UJSPOGZSUSQIOC-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 345.4, ALogP 2.94, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)cc1Cl
InChIKey: UGJOCIWDCPDIPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.94, ALogP 3.08, HBA 3, HBD 2, PSA 81.26, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nncc3ccc(OC)c(OC)c23)cc1
InChIKey: BLHYKQNIPXYPPI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.46, ALogP 3.16, HBA 8, HBD 1, PSA 99.64, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)no2)cc1
InChIKey: QKSRBSYXABXFTH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.47, ALogP 4.63, HBA 5, HBD 0, PSA 76.3, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VGIDRYMGPXPSQL-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 487.56, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2c(N)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
InChIKey: MENRJWVRGJKCQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.26, HBA 6, HBD 2, PSA 82.05, QED 0.73
Compound (SMILES): CSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1
InChIKey: OPOAZAFXRMLGBM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.54, ALogP 4.41, HBA 3, HBD 1, PSA 18.51, QED 0.63
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1
InChIKey: XKZOKNSLLJTPEF-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 293.35, ALogP 2.35, HBA 5, HBD 2, PSA 98.22, QED 0.88
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: GJBSINNAPVZPID-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 500.51, ALogP 0.18, HBA 11, HBD 2, PSA 148.13, QED 0.38
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1
InChIKey: XRCSHZVVBDREGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.47, ALogP 2.77, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCCCOc1ccccc1NC(=O)c1ccco1
InChIKey: UAKYOIIWFFYIDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.31, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): O=C(NCCCN1CCOCC1)c1c(F)cccc1F
InChIKey: BPENAVNDCDLNGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 1.42, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CSc1nc3cc(C)ccc3[nH]1)OCO2
InChIKey: YWKDFQXJUUSBGN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.43, ALogP 3.53, HBA 6, HBD 2, PSA 93.31, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)CC1
InChIKey: JDJVNFKZHYYOEI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.69, ALogP 4.15, HBA 5, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: GNOKHMGLRUDVDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.92, ALogP 3.53, HBA 5, HBD 2, PSA 76.12, QED 0.46
Compound (SMILES): Cc1cc2c(c(=O)n1C1CC1)C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIKey: GBBRRWHDGZLYNT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.81, ALogP 3.36, HBA 5, HBD 1, PSA 81.04, QED 0.9
Compound (SMILES): O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
InChIKey: HCOLIVYGXAABOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 2.29, HBA 4, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: WANDSSMDLLHHCJ-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 237.1, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCc1n[nH]c(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C
InChIKey: LKBRXLLEVKIBLH-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 330.41, ALogP 3.14, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OCC)cc2)c1C
InChIKey: LWTZRUWFVYZFEH-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 4, HBA 5, HBD 1, PSA 92.18, QED 0.35
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: NTBYDQWJYWLNKC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CCC1CCCCN1C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1O
InChIKey: XOZVFZAQYCHIDJ-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 488.01, ALogP 4.82, HBA 5, HBD 1, PSA 90.81, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIKey: CCGZJDDMHMBMDT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.36, ALogP 1.1, HBA 4, HBD 2, PSA 74.57, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)=NCC2
InChIKey: OVLGDRCDLSLUAP-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9412 nM (pChEMBL 5.03000020980835)
Descriptors: MW 295.38, ALogP 3.68, HBA 3, HBD 0, PSA 30.82, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)c(C)c1
InChIKey: YCZBUCDIDAZHQA-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 312.41, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIKey: YDYXCGAALCDSHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.54, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: JKWGHKVNZIJKJV-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 303.29, ALogP 2.66, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): CC(C)(CO)NCc1cc(Br)ccc1OCc1ccccc1.Cl
InChIKey: WVRYRWRTCYTUIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.28, ALogP 3.89, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: SIJCPHYOQRJORU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.46, ALogP 4.19, HBA 4, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: QVUOMTCXKNUSCN-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 503.6, ALogP 3.11, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): NC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1N
InChIKey: DSLDRNSDVGXMPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.23, ALogP 2.71, HBA 5, HBD 2, PSA 74.04, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIKey: VFFHCKSFASCABF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.51, ALogP 3.21, HBA 9, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIKey: XACYTACCRYOQML-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.31, ALogP 0.47, HBA 4, HBD 2, PSA 78.87, QED 0.82
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2
InChIKey: VSYWXZHKEIDEDF-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 300.41, ALogP 0.74, HBA 5, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1
InChIKey: FHNNPKDIVZWGGK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.56, ALogP 4.56, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): CCOC(=O)c1csc(NC(=O)COc2ccc(Cl)cc2Cl)n1
InChIKey: GLAYGJFYVNSHQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.23, ALogP 3.64, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1
InChIKey: ICTUESRHUIFFEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 3.92, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1
InChIKey: NHBSFQFAQIGBGU-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 469.56, ALogP 3.33, HBA 6, HBD 0, PSA 92.95, QED 0.55
Compound (SMILES): COc1ccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)cc1
InChIKey: XKFHHOBYJADYLZ-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 359.45, ALogP 3.08, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: IYWAWMLPAXYKLU-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nc2c1
InChIKey: YSBLPVMDKFJGEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.59, ALogP 2.74, HBA 7, HBD 3, PSA 129.87, QED 0.45
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: UBLIZOJZBMXEFU-KCWXNJEJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.63, ALogP 5.52, HBA 6, HBD 3, PSA 96.47, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc(F)cc1
InChIKey: NCLMXWPRYXKUCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.28, ALogP 2.68, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2cc(F)ccc2Cl)CCCCC1
InChIKey: SBYNFXVVCCYFAX-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.78, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1
InChIKey: ILQCJXOWVVXPGM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): OCCCCNc1cccc2ccccc12
InChIKey: ZHKPFNWNKYUXFV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.3, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1
InChIKey: ZAKYCQCVKIRTES-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.94, ALogP 3.17, HBA 9, HBD 2, PSA 124.81, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCOCC1
InChIKey: WACMTZHSSNRMKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 2.77, HBA 4, HBD 1, PSA 54.71, QED 0.88
Compound (SMILES): COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIKey: FCMWHUORSXJOFF-SFQUDFHCSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6322 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.45, ALogP 2.21, HBA 6, HBD 2, PSA 109.74, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21
InChIKey: TZAQRNSDGYTCJU-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 417.49, ALogP 3.66, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: ZYQNHTKIMUNBEK-GOTSBHOMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 643.78, ALogP 4.23, HBA 9, HBD 4, PSA 177.81, QED 0.14
Compound (SMILES): O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1
InChIKey: RYTKPLVJKXVZHL-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 357.8, ALogP 4, HBA 5, HBD 0, PSA 72.37, QED 0.71
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1
InChIKey: VZOWNBMSFQRTJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.34, ALogP 3.14, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: BKFIBMYNIKHYPV-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 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)N(c1ccccc1)CC2
InChIKey: DCCKMZCHOVMDSU-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 295.77, ALogP 4.16, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2
InChIKey: VFRDXCBWVINWGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.53, ALogP 4, HBA 7, HBD 0, PSA 56.07, QED 0.48
Compound (SMILES): CCOC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OCC)c1ccccc1)c1ccccc1
InChIKey: CABAQZWAZHBNOX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.55, ALogP 3.74, HBA 6, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIKey: UFMCKVMKMODNOM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1
InChIKey: BEKCWACWOPMDFW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.46, ALogP 4.19, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: CEZPASRHUVNIKD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.88, ALogP 1.94, HBA 6, HBD 2, PSA 98.15, QED 0.58
Compound (SMILES): c1ccc2oc(-c3csc(NCC4CCCO4)n3)cc2c1
InChIKey: UVSBYNGALMGSBW-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 300.38, ALogP 4.15, HBA 5, HBD 1, PSA 47.29, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1
InChIKey: GGZDMHAPFHRWSV-GXDHUFHOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 1, PSA 48.46, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC
InChIKey: LQQWORHSZPYRNR-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 452.58, ALogP 5.09, HBA 6, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): C=CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1
InChIKey: HVDXZIBASMBCTQ-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 407.5, ALogP 4.51, HBA 6, HBD 0, PSA 76.3, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccccc1Cl
InChIKey: SGYFCHZPCQWDEF-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 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)c2cc3ccccc3o2)nnc1-c1ccccc1
InChIKey: BLNIIISLHWDRRU-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 349.42, ALogP 4.2, HBA 6, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): C=C(C)Cn1c(SCC#N)nc2ccccc2c1=O
InChIKey: MXDHGZSHTZBWLN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.35, ALogP 2.59, HBA 5, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): CCN1CCN(c2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])CC1
InChIKey: FNMGVKIIWMNOLV-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 371.45, ALogP 2.47, HBA 8, HBD 2, PSA 113.45, QED 0.61
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: QAKZCVAYLPANQK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1719.41 nM (pChEMBL 5.760000228881836)
Descriptors: MW 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIKey: XULGGNHFYJNCBE-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 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: NFCHWZKKGORPAT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.57, ALogP 2.12, HBA 10, HBD 1, PSA 117.34, QED 0.43
Compound (SMILES): COC(OC)c1ccc(C#N)c(O)n1
InChIKey: XUBFOTULRCXHJD-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 194.19, ALogP 0.95, HBA 5, HBD 1, PSA 75.37, QED 0.72