lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: XEAPSOKHKJKAKG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.39, ALogP 2.65, HBA 6, HBD 2, PSA 115.07, QED 0.69
Compound (SMILES): CCOC(=O)COc1nc(-c2ccco2)cc(-c2ccco2)c1C#N
InChIKey: GKHZPDMBUPZYJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.32, ALogP 3.42, HBA 7, HBD 0, PSA 98.49, QED 0.63
Compound (SMILES): Cc1ccccc1/C=C/c1nc(O)c2ccccc2n1
InChIKey: QPUZYTNHVRHXCN-ZHACJKMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: IUTVDIBUWNAFGS-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 381.48, ALogP 2.77, HBA 6, HBD 1, PSA 91.14, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: PHGYBCZBJXLDND-ZHACJKMWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.44, ALogP 4.61, HBA 5, HBD 2, PSA 80.3, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1c1cccs1
InChIKey: SEOVFPNGIRFJCB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.89, ALogP 4.37, HBA 6, HBD 0, PSA 100.83, QED 0.25
Compound (SMILES): CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: GKZXTQKXPBQGQS-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 442.57, ALogP 4.13, HBA 9, HBD 2, PSA 93.3, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCCC1
InChIKey: AWBQUIPHVAALHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 4.16, HBA 5, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1
InChIKey: MBVXHTCGSYJFQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.4, ALogP 3.36, HBA 6, HBD 0, PSA 51.14, QED 0.74
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)c1ccc(Br)o1
InChIKey: GYSPTSJMEMQPTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.25, ALogP 4.05, HBA 3, HBD 2, PSA 58.03, QED 0.53
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21
InChIKey: FYTGONPMHCFUDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.85, ALogP 4.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: UGPDILCTUXQXNZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.36, ALogP 2.48, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1
InChIKey: ROIHCWDGULWXSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: YHJCZDRJNFPONS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.34, ALogP 3.99, HBA 5, HBD 1, PSA 80.12, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: HEKUMTWUINMLJB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.47, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Fc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: POLPVUKHHMPOEY-YFHOEESVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.33, ALogP 4.98, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: MMJZMJYHLOUXFC-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 387.44, ALogP 4.62, HBA 4, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N2CCCCC2)C(=O)N(C)C1=O
InChIKey: PRTVRVNASWOYCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.5, ALogP 2.32, HBA 7, HBD 0, PSA 82.93, QED 0.56
Compound (SMILES): CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: OBDUPIOTDXCZQA-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.46, ALogP 3.81, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: AUAFVGXISBLFSK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.33, ALogP 3.03, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): CCn1cc(C(=O)NCC2COc3ccccc3O2)c2cc(OC)c(OC)cc2c1=O
InChIKey: SVSZEMWTJLPMQD-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.45, ALogP 2.61, HBA 7, HBD 1, PSA 88.02, QED 0.65
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: NMHLSJWHWXOVII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.48, ALogP 2.95, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1ccc2nc(SCC(C)=O)c(C#N)cc2c1
InChIKey: QRXSQVYWOHPGET-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 272.33, ALogP 2.8, HBA 5, HBD 0, PSA 62.98, QED 0.8
Compound (SMILES): Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: WLQLQOARHVMJPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.4, ALogP 4.25, HBA 5, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): Cl.Oc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1O
InChIKey: UBJSGMXYKDIPSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 5.12, HBA 5, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1
InChIKey: XPSGCFSWDPKUMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.4, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: AUSKZVRLAMRTAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.29, ALogP 5.26, HBA 2, HBD 2, PSA 57.25, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: RHYXKXKUDZTGNB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.64, ALogP 3.38, HBA 6, HBD 1, PSA 64.51, QED 0.42
Compound (SMILES): COc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: DRHISYLJSSOZKF-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 314.41, ALogP 3.91, HBA 6, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: WMLJTAJNVWOKDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.95, ALogP 3.5, HBA 6, HBD 1, PSA 112.86, QED 0.49
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIKey: NEEBMKDOWDJSIQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.44, ALogP 5.02, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1
InChIKey: LKHGORAMRGNIKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.51, ALogP 2.24, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c1Cl
InChIKey: BELLOUTXMCRZJZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 18228 nM (pChEMBL 4.739999771118164)
Descriptors: MW 428.27, ALogP 3.23, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1
InChIKey: XWQIXJKJALVGEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.23, ALogP 3.31, HBA 4, HBD 2, PSA 50.72, QED 0.8
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIKey: HGNGTSGNVMTWLY-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 403.6, ALogP 4.83, HBA 7, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: AHHKXDMBYGANLC-NXVVXOECSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.47, ALogP 2.2, HBA 7, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccccc3)C2=C(O)C1
InChIKey: INCVOMVGYBBLFG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.44, ALogP 5.46, HBA 3, HBD 1, PSA 49.66, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1Nc1ccccc1
InChIKey: WPEIBXMRVIDMLJ-RAXLEYEMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.41, ALogP 3.31, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: CLPZQGXGPKJOMN-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 269.71, ALogP 3.04, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1
InChIKey: BONGLMPHHVQSIR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.48, ALogP 2.03, HBA 9, HBD 2, PSA 116.07, QED 0.69
Compound (SMILES): Cc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)[nH]n1
InChIKey: KRTGAVXTNVIROC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.22, ALogP 3.86, HBA 6, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CSc1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: MITBQBBTYPDEMW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.79, ALogP 4.67, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21.[I-]
InChIKey: IOEHCJUIQJJNHF-UHFFFAOYSA-M
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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: JJIZGFRMYDAVKA-YRNVUSSQSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.33, ALogP 3.8, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: JOLJOMVHPGBAPS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1
InChIKey: LPLCBNCVKAXFBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 2.55, HBA 8, HBD 3, PSA 133.39, QED 0.48
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: XWDWGHIUUHWGCH-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 354.44, ALogP 2.34, HBA 6, HBD 1, PSA 63.15, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: BMQFHNRBXLDKPP-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 357.7, ALogP 4.49, HBA 4, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1
InChIKey: MAQHNJPNBXBTGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.53, ALogP 4.41, HBA 7, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: JTOPEVWGGXIPMH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.61, ALogP 6.33, HBA 7, HBD 0, PSA 59.92, QED 0.17
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: UDHIMDSNSOMCIB-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 397.5, ALogP 2.85, HBA 7, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: WZVCVWIYUKEBFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.87, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: IQXRVKPAGTURSD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.68, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1.[Cl-]
InChIKey: SNDQMFSNJSSHKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.37, ALogP 1.59, HBA 4, HBD 3, PSA 85.8, QED 0.38
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: CKUQSDRZKMUIRQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 440.5, ALogP 2.64, HBA 6, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c(C)c1
InChIKey: PMHDEKPSSFITSW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.4, ALogP 2.99, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1
InChIKey: AQBKKIJDBGDJKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.43, ALogP 4.24, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: BCOKENSPGQCKLE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.47, ALogP 1.28, HBA 8, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: AFSDHMBEJDMIIF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.81, ALogP 3.65, HBA 6, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RWKGLAAFPMCMRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.44, ALogP 5.03, HBA 6, HBD 1, PSA 101.17, QED 0.42
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)c1
InChIKey: OYBFKXJCLJHRCG-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.46, ALogP 3.89, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: ZLPWXVRACXNZGE-YVLHZVERSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.36, ALogP 2.06, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: PYEXRXZPKBZQMI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.59, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CC(=O)c1ccc2noc(-c3ccc(C)cc3)c2c1
InChIKey: BFDRTFJBJCJMOB-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 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
InChIKey: CILFZGCNSJVUNB-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 289.29, ALogP 2.21, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2c1ccc1ccccc12
InChIKey: LQHXIHRCPQYPDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): COc1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: PZCDNWLGSCLQCC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.33, ALogP 3.12, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC
InChIKey: SAADZRJBOQGELC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.42, ALogP 2.88, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: YQNOQZALLOQMPY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1cc(Br)cc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIKey: BFVRIUDNVCSMTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.16, ALogP 3.82, HBA 5, HBD 2, PSA 84.63, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(S)=Nc2cccc(C)c2)c1
InChIKey: DFRKKXPHBSZWPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.56, ALogP 4.06, HBA 4, HBD 2, PSA 71, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIKey: QQMGVLUWEANAQL-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 488.53, ALogP 1.25, HBA 9, HBD 1, PSA 139.79, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: ASPBUUVBTWTTAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.6, ALogP 3.43, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: ASVVJSABVKPZKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.52, ALogP 4.11, HBA 7, HBD 1, PSA 90.87, QED 0.47
Compound (SMILES): CCCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC
InChIKey: BLYSRVMJHGAIMN-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.52, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1
InChIKey: ZRZHUTCJVMOEDT-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 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S
InChIKey: PCDSJXDRRITFCZ-OUKQBFOZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.52, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C1C2=C(N=C(S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: DDYQKZUSGWNVSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.85, ALogP 6.12, HBA 4, HBD 3, PSA 56.73, QED 0.37
Compound (SMILES): Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GZPBSMPILJHKDP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.59, ALogP 5.62, HBA 5, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: PIINYFIBEOHSPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.56, ALogP 2.63, HBA 8, HBD 1, PSA 114.9, QED 0.51
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: SFAPBYVIAPGZNP-XSFVSMFZSA-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 505.96, ALogP 5.04, HBA 7, HBD 1, PSA 113.43, QED 0.22
Compound (SMILES): COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: MRQTVZBGUZCLOQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.33, ALogP 2.22, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: IBWBJYBDNQFYOX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.42, ALogP 2.54, HBA 11, HBD 1, PSA 146.69, QED 0.19
Compound (SMILES): CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl
InChIKey: GJGHBJCMOWRRSZ-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 348.96, ALogP 5.45, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIKey: LJQUHLGVZYCMOX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 16707 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.38, ALogP 5.08, HBA 6, HBD 1, PSA 101.54, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-KZZDLZNXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIKey: XRDOQFVKEXQRKF-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 475.57, ALogP 3.91, HBA 6, HBD 1, PSA 95.33, QED 0.44
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccc(Cl)cc3)c2)n1
InChIKey: LZYDGSHJACEGJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.87, ALogP 3.27, HBA 5, HBD 3, PSA 84.2, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCN4CCOCC4)c3nc12
InChIKey: HSGJGKRYIUTTKS-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 412.52, ALogP 0.79, HBA 8, HBD 2, PSA 101.64, QED 0.47
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N3[C@H](c4ccccc4Br)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1ccccc1Br
InChIKey: YGMXIMZNJPPKHM-ZNVGPNBVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccncc1
InChIKey: PHFZUAFDRUJDIE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 3.24, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: AWMXVXSTGPACIP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.33, ALogP 2.63, HBA 4, HBD 1, PSA 36.75, QED 0.88