lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1cccc(F)c1
InChIKey: BROYBEXFLWWCHR-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.34, ALogP 3.73, HBA 5, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1
InChIKey: RKJUOOABWJTTNE-SUHMBNCMSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 641.6, ALogP 2.67, HBA 10, HBD 3, PSA 229.47, QED 0.23
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccc(Br)cc1
InChIKey: JBRQHRGHLMMFNY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 450.29, ALogP 4.02, HBA 5, HBD 1, PSA 83.39, QED 0.59
Compound (SMILES): O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12
InChIKey: JUDVEVHMZNKGDF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.82, ALogP 3.84, HBA 7, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)Oc2ccccc2)cc1
InChIKey: DPLYFDLIVMMJHJ-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 285.34, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Nc1[nH]ncc1-c1ccccc1
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1
InChIKey: DNQQUCRDQJQIRD-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 452.54, ALogP 3.31, HBA 8, HBD 1, PSA 76.16, QED 0.61
Compound (SMILES): Cc1cc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: TWLBIDHYBSLMSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.84, ALogP 5.11, HBA 7, HBD 2, PSA 98.72, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C)cc1
InChIKey: OBEHISVWEGNNJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.35, ALogP 3.54, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: QHKYLHMRWORFQS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.28, ALogP 4.25, HBA 6, HBD 0, PSA 73.31, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c(OC)c1
InChIKey: JIBMBHOVFJYNHL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): Cc1ccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1
InChIKey: RMNOPEFPXPCWOO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 2, PSA 68.02, QED 0.56
Compound (SMILES): O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BYHWLYWEZFXMRJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.96, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3c(=O)n2O)cc1
InChIKey: SBQRAGGWXVKOGX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 11464 nM (pChEMBL 4.940000057220459)
Descriptors: MW 321.16, ALogP 3.92, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1O
InChIKey: DWRZUXBYWJELKS-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: VIQMJBYAHSWKBD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20390 nM (pChEMBL 4.690000057220459)
Descriptors: MW 284.32, ALogP 2.52, HBA 5, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccco4)nc3oc2c1
InChIKey: GMHPGSPBKOBGJR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.35, ALogP 3.41, HBA 8, HBD 0, PSA 100.61, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)c1
InChIKey: VVECHFBENNYFCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.53, ALogP 3.45, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LCLFPXZCZVRYTI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.77, ALogP 1.11, HBA 8, HBD 2, PSA 157.85, QED 0.26
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)cc1
InChIKey: JZLBGHHKZPKFMU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.91, ALogP 2.82, HBA 8, HBD 1, PSA 114.8, QED 0.63
Compound (SMILES): CN(c1ccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VUNYEOVRACSMOO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 497.57, ALogP 4.79, HBA 6, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1-c1ccccc1
InChIKey: QZIHAXIDDYHKSR-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 393.44, ALogP 4.21, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: GNJPDUUQEVQLMQ-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 305.42, ALogP 4.57, HBA 3, HBD 1, PSA 48.71, QED 0.9
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=NC1CCCCC1
InChIKey: VGUZGFGEFYFGFT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.48, ALogP 4.52, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): Cc1nonc1C1CCCN1Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: USZJGQIGUVISAW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.77, HBA 5, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1Cl
InChIKey: AGRILMMGJONFRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.2, ALogP 2.79, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: JKHQQJHMXHTDKD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.27, ALogP 2.77, HBA 3, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1sccc1-n1cccc1
InChIKey: DHOYGLILMXKODG-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.87, ALogP 2.82, HBA 5, HBD 2, PSA 80.2, QED 0.67
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIKey: SRCXDWPVEOKNCD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 1.83, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): COc1ccc2c(C(=O)CN3CCSCC3)c[nH]c2c1
InChIKey: NFPWGQOETJPFSL-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 290.39, ALogP 2.41, HBA 4, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1
InChIKey: IXXSSMYZFJYTEP-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 282.3, ALogP 1.7, HBA 4, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1nn2c(NCCCn3ccnc3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: BTPIRKJWQCDSII-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 4.53, HBA 6, HBD 1, PSA 60.04, QED 0.48
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: KOMRTHWJNSSNLB-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 487.55, ALogP 4.22, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: NFBKSTHYXFFMKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.42, ALogP 2.05, HBA 5, HBD 1, PSA 61.34, QED 0.75
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: RJAAUVSFBKXLIN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.46, ALogP 2.8, HBA 6, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1
InChIKey: OQDXEEZTPFZKCM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: MAFVSKGUDFHXDU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.51, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: SJDOOXOUSJDYFE-VMPITWQZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 190.24, ALogP 2.91, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCCOc1ccc2ccccc2c1C=O
InChIKey: IIBSJUNEKLZMST-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 228.29, ALogP 3.83, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21
InChIKey: ZSPUQPPQMZAQDJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.89, ALogP 5.68, HBA 5, HBD 2, PSA 71.14, QED 0.33
Compound (SMILES): CC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1.O=C(O)C(=O)O
InChIKey: BYLVFPPMPQJHNP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.89, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCCN1CCOCC1
InChIKey: YQUTYJMYLVGWMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 1.94, HBA 7, HBD 1, PSA 87.46, QED 0.82
Compound (SMILES): CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: WVVDSYIOKBYXMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.33, ALogP 2.64, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): Cn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: HUVBBOPMQHAWPE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.29, ALogP 2.83, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(c1ccc(Cl)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: BCVLSNDPGDOOHP-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 366.88, ALogP 5.04, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1
InChIKey: HLHLUTRUEDIUQY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 3.09, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1OC
InChIKey: GJZRYLIDOYMMKF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.32, ALogP 3.26, HBA 6, HBD 2, PSA 85.61, QED 0.86
Compound (SMILES): COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: RBBRARUOJXIYLC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.38, ALogP 6.07, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21
InChIKey: SJUDUXAHWIDCRO-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 331.42, ALogP 1.32, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1
InChIKey: VRERRRRVEGQDFG-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 425.56, ALogP 3.65, HBA 7, HBD 0, PSA 72.5, QED 0.6
Compound (SMILES): Cc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GGHOFJIMHMKOOT-IZZDOVSWSA-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 342.42, ALogP 3.82, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): N=C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: MRLJNOVOXJRVDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.31, ALogP 4.03, HBA 3, HBD 2, PSA 70.02, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1
InChIKey: ZLCYTEYQQQOMJD-DEDYPNTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.47, ALogP 4.03, HBA 7, HBD 2, PSA 129.03, QED 0.27
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1
InChIKey: DJJZXCFGYUQBPP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.42, ALogP 2.03, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: ZYFUZXMIUZMRMS-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 357.5, ALogP 4.32, HBA 5, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O
InChIKey: DJRZIPLCKFJXHA-YBEGLDIGSA-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 436.54, ALogP 2.8, HBA 7, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YYPIXZMSBXDHKL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 4.37, HBA 7, HBD 1, PSA 122.91, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: HDOYMMIUGNIHII-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 372.85, ALogP 4.35, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MXISODGGJKNSQD-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 348.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: DAAGKQUHFREDNY-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 371.44, ALogP 2.99, HBA 6, HBD 1, PSA 93.3, QED 0.46
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1
InChIKey: MUTNBANEJCEGOY-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 395.44, ALogP 4.13, HBA 6, HBD 1, PSA 79.98, QED 0.64
Compound (SMILES): CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIKey: PGLWMWSPUUOAMJ-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 323.37, ALogP 1.72, HBA 5, HBD 1, PSA 84.71, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FEQNTUXIYYKDDE-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 382.49, ALogP 1.86, HBA 7, HBD 3, PSA 123.41, QED 0.67
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)NC1=O
InChIKey: OGBYAZKZKCZBGR-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 248.28, ALogP 1.11, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: AAPHQYXAECGYTE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 361.45, ALogP 3.65, HBA 5, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2ccccc2)c(N)c1
InChIKey: OTEVRRCPEAELJM-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 291.33, ALogP 1.89, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: WKKOBEPTXJLDBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.56, ALogP 4.65, HBA 6, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1
InChIKey: LGWXYXCCLQPWLJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.31, ALogP 4.07, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIKey: HHHXDQBIMDEZSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.74, HBA 3, HBD 2, PSA 81.57, QED 0.66
Compound (SMILES): CCOc1cccc2sc(NN)nc12
InChIKey: JMUUSQSFBDDCHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.27, ALogP 1.98, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C
InChIKey: BQZOHKHCHOLDMC-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 432.53, ALogP 2.95, HBA 10, HBD 1, PSA 111.89, QED 0.45
Compound (SMILES): CC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: ZDAPLZCKWHZNPX-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 220.3, ALogP 2.7, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): CCCCCCOC(=O)NCC(O)c1ccccc1
InChIKey: HPWDTVIFHQPZAF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.35, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCCCC1
InChIKey: HJKHNSJNTZRQTH-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 398.51, ALogP 1.5, HBA 5, HBD 2, PSA 83.44, QED 0.66
Compound (SMILES): COCCN(C(S)=Nc1ccc(OC)c(Cl)c1)C1CCN(C(C)C)CC1
InChIKey: SRTTYBAVYDRRIC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.99, ALogP 4.09, HBA 4, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: UYMKSOUAEXWFOT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 278.7, ALogP 3.19, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: ZXZXCIDJOGCTSX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.61, ALogP 3.33, HBA 7, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): CCc1ccc(C2=NN(C(C)=O)C(c3ccco3)C2)cc1
InChIKey: INLHUJOPRREWHD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 45.81, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc[n+]([O-])cc2)ccc1N1CCCC1
InChIKey: DNZIERWNTSBSCO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.54, ALogP 2.98, HBA 6, HBD 2, PSA 114.68, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: IYDLXJKXXFJVDU-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 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DFMRSLQEHPZNJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.58, ALogP 1.98, HBA 6, HBD 2, PSA 86.68, QED 0.42
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1
InChIKey: MCHQDBWILLVKTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.44, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: UWKOCCKCVRXQLY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.4, ALogP 5.52, HBA 4, HBD 4, PSA 107.09, QED 0.22
Compound (SMILES): CCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: RMYXFRCJEAPNDU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.4, ALogP 3.68, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CC(C)n1cnc2c(S)ncnc21
InChIKey: WTCXEFRFVUGSIS-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 194.26, ALogP 1.7, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: OWWCEZIHTQGTGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.57, ALogP 4.25, HBA 9, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2
InChIKey: DSAPQAATBSTRJC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.58, ALogP 3.47, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1C
InChIKey: VBGTUEQILKCBNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.58, ALogP 5.06, HBA 6, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): Cl.O=C(c1ccc(F)cc1F)N(Cc1ccccn1)Cc1ccco1
InChIKey: GRFKTOWBVJSXRI-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 328.32, ALogP 3.8, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc[nH]n2)c([N+](=O)[O-])c1
InChIKey: XRSOJFIZMPDDOV-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 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.33, ALogP 1.84, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1
InChIKey: RIOGLTAJVBMJIU-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 439.56, ALogP 4.75, HBA 5, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIKey: WEUUUEQOXFWQSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 4.53, HBA 4, HBD 1, PSA 75.48, QED 0.52