lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Sc2ncnc3c2oc2ccccc23)cc1
InChIKey: NFFJHORGWVJSDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.34, ALogP 4.53, HBA 4, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1Cc1ccccc1
InChIKey: CTZJVESZDQPDAX-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 267.33, ALogP 1.96, HBA 4, HBD 2, PSA 53.94, QED 0.75
Compound (SMILES): COC(=O)C1=C(NC(=O)COc2ccc3ccccc3c2)CCS1
InChIKey: LBLGCUCMHDFIBU-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 343.4, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Nc1ccc(C(=O)Nc2ccco2)cc1
InChIKey: OPUZLTHGCQFFAG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.21, ALogP 2.11, HBA 3, HBD 2, PSA 68.26, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccnc1
InChIKey: NBDWNSTVBGPAOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2
InChIKey: YOLTZIVRJAPVPH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c1
InChIKey: YLCWJOKWQPDFNE-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 420.47, ALogP 5.2, HBA 6, HBD 0, PSA 73.85, QED 0.23
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: RBNUUMIAJLDDOQ-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 266.34, ALogP 3.66, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1
InChIKey: WNNYEHFPCIWBOI-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 421.25, ALogP 3.64, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1
InChIKey: NZCDKYVOTDASIH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 338.43, ALogP 3.7, HBA 4, HBD 0, PSA 48.94, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1
InChIKey: LNQHVRCKKKMURC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.37, ALogP 1.65, HBA 7, HBD 1, PSA 104.28, QED 0.86
Compound (SMILES): CCCCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1
InChIKey: HITNUVCMERHIGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.38, ALogP 1.88, HBA 8, HBD 1, PSA 97.96, QED 0.77
Compound (SMILES): OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: QCVZMJCLXHNXEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92554 nM (pChEMBL 4.033999919891357)
Descriptors: MW 372.51, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: SOHSBORZIZSDBB-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 257.29, ALogP 2.57, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: JWDFFUVSYNKJTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.51, ALogP 3.25, HBA 6, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: QKSBXUWSAFJICW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.36, ALogP 0.28, HBA 5, HBD 1, PSA 104.22, QED 0.84
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIKey: YEYSLRQBMXNGCW-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 303.15, ALogP 2.01, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): CC(=O)c1ccc(NC(=O)NC2CCCCCCC2)cc1
InChIKey: OHPZNGSCBMBTSF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.39, ALogP 4.12, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CC1CCCO1
InChIKey: HDIGQYGZYGWLSY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.42, ALogP 2.64, HBA 5, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1
InChIKey: REFFNUIWWSTIBH-CSKARUKUSA-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 307.52, ALogP 3.82, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3o2)cc1F
InChIKey: ANARPTWYEYUFMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.25, ALogP 4.02, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1
InChIKey: XRCYDXSFQHJZGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 3.62, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCN1CCOCC1
InChIKey: KIQHBMZYEZFPIQ-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 419.98, ALogP 3.31, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIKey: WRVRXSXUPNJCAC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.45, ALogP 3.05, HBA 9, HBD 0, PSA 134.28, QED 0.21
Compound (SMILES): CCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1
InChIKey: WSTFXSAIFZIREN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 451.52, ALogP 3.9, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)c(C)cc2nc1Cl
InChIKey: XRYWONZQXKFVCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.84, ALogP 4.18, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZZWYYGRPMKRHSX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.35, ALogP 4, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: BOUWNGNDHMQJOU-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 392.96, ALogP 3.27, HBA 5, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: XEQIIUKONKYJGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 1.24, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccnc1
InChIKey: NSXMQYFFOLZKDJ-KPKJPENVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.27, ALogP 2.54, HBA 5, HBD 1, PSA 108.92, QED 0.4
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: MIOKWVDFBHYCDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.52, ALogP 3.64, HBA 6, HBD 1, PSA 63.27, QED 0.71
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1
InChIKey: SBIFELRMHSAINV-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 312.37, ALogP 2.44, HBA 5, HBD 2, PSA 87.04, QED 0.77
Compound (SMILES): Fc1ccc(N=C(S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIKey: VENVMYXONUZHIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 15556 nM (pChEMBL 4.809999942779541)
Descriptors: MW 382.75, ALogP 4.57, HBA 3, HBD 3, PSA 49.31, QED 0.24
Compound (SMILES): Nc1nc(C23CC4CCC(CC(C4)C2)C3)cs1
InChIKey: XMOFXXWQTOIWRT-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 248.39, ALogP 3.58, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): COC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(F)cc1
InChIKey: QVDPDANEYOQMGY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.5, ALogP 4.01, HBA 6, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N
InChIKey: YELCHODZDWVQND-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.53, ALogP 5.12, HBA 5, HBD 2, PSA 91.22, QED 0.56
Compound (SMILES): CCn1c(CN(C)c2ccccc2)nc2ccccc21
InChIKey: KWWSXYCFVNTAIJ-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 265.36, ALogP 3.69, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: QEXWIBSUYZXMOH-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 433.49, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C#N)c(S)nc1C
InChIKey: YMUNSRSFLNLDAF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 222.27, ALogP 1.73, HBA 5, HBD 1, PSA 62.98, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CN2CCC(O)(c3ccccc3OC)CC2)s1
InChIKey: CQPZPAFZQZQNTI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.48, ALogP 2.03, HBA 7, HBD 2, PSA 87.58, QED 0.8
Compound (SMILES): COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: VHAYYWDVAURVRW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.47, ALogP 0.62, HBA 9, HBD 3, PSA 123.4, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc[nH]n1
InChIKey: QHEZFVSKYPVNPI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.1, ALogP 2.42, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1C
InChIKey: INCXESDLWXEKAU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.38, ALogP 3.21, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCCN4CCOCC4)ncnc32)cc1
InChIKey: QHHVWYVPRYQOIB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.86, ALogP 2.27, HBA 7, HBD 1, PSA 68.1, QED 0.72
Compound (SMILES): COc1ccc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)cc1OC
InChIKey: SYSZABOMWWCLJK-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 368.46, ALogP 3.79, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1
InChIKey: DMVMYPJFXWYROQ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.41, ALogP 3.04, HBA 5, HBD 0, PSA 35.64, QED 0.79
Compound (SMILES): Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
InChIKey: JOEFLFBYWXCHIZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.32, ALogP 4.37, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc3c(cc12)CCC3
InChIKey: DSSZVKQNSQZUPQ-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 328.82, ALogP 4.25, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): Oc1nc2ccccc2cc1-c1noc(-c2cccnc2)n1
InChIKey: MQEFITHSGHATBD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.28, ALogP 3.05, HBA 6, HBD 1, PSA 84.93, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)no1
InChIKey: JYCYWWSDZJILCW-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 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): CCc1nc(Nc2ccc(OC)cc2OC)c2oc3ccccc3c2n1.Cl
InChIKey: DSOGUDUIAKDJNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 4.7, HBA 6, HBD 1, PSA 69.41, QED 0.56
Compound (SMILES): COC(=O)CSc1ccnc2cc(Cl)ccc12
InChIKey: KXWTYTYYOMNTAN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.74, ALogP 3.15, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: AUKGEVZMXPNOHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.18, ALogP 4.42, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WELOGPWHNSAOHP-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 330.35, ALogP 1.39, HBA 8, HBD 1, PSA 124.32, QED 0.63
Compound (SMILES): COc1ccc(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIKey: OSZAJYODVQGSCR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.48, ALogP 3.04, HBA 6, HBD 1, PSA 101.78, QED 0.53
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1CCc1ccccc1
InChIKey: IKSFBJNKHSJYMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.61, ALogP 3.99, HBA 6, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1Cl)c1ccncc1
InChIKey: JYBLWNCFHGQZGF-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 457.72, ALogP 4.41, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: XCYLWUWLERJBHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.44, ALogP 3.04, HBA 5, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: RKHBBSUBYAXBDP-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 340.4, ALogP 2.06, HBA 7, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: KAEFULNBVYFMFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.43, ALogP 2.72, HBA 5, HBD 1, PSA 78.78, QED 0.69
Compound (SMILES): Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HQQPWBLJSLTCET-OQKWZONESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc3ccccc13)oc1ccccc12
InChIKey: HNEJUHOFYMZIQN-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 398.49, ALogP 6.78, HBA 3, HBD 2, PSA 46.76, QED 0.2
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1
InChIKey: XNWWKAJPIRNYFQ-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 485.54, ALogP 2.8, HBA 7, HBD 3, PSA 126.43, QED 0.52
Compound (SMILES): Cc1nc(S)n(-c2ccccc2)n1
InChIKey: XQWCFPGCYIZPGL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 191.26, ALogP 1.86, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1ccc(C(C)Nc2ncccc2C#N)cc1
InChIKey: WGYYFSNWBGOEAH-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.36, ALogP 4.08, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: UBMAWPQLLCCKAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.41, ALogP 4.26, HBA 6, HBD 2, PSA 123.53, QED 0.28
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: WYKJFCMEPXHSQV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.83, ALogP 3.29, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(C)=O)ccc1OCCO2
InChIKey: NKJAIYNYGWCZQV-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.46, ALogP 2.85, HBA 7, HBD 2, PSA 104.35, QED 0.75
Compound (SMILES): CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: UVMBIUGTNDGJPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 3.39, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1
InChIKey: LZDOXAAFZQJGPI-UIOOFZCWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.65, ALogP 3.91, HBA 5, HBD 2, PSA 68.17, QED 0.51
Compound (SMILES): CCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: LDANTJAENASOOT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29916 nM (pChEMBL 4.52400016784668)
Descriptors: MW 293.41, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1OC
InChIKey: KZVZTTGFJSSNIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.86, ALogP 4.01, HBA 4, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): O=C(NCCNC(=O)c1ccc(Br)o1)c1ccc(Br)o1
InChIKey: FLYILVFZVOXZDO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.03, ALogP 2.56, HBA 4, HBD 2, PSA 84.48, QED 0.75
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccc(Cl)cc1
InChIKey: QPXJBBNYPRGNOB-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 368.82, ALogP 3.98, HBA 6, HBD 1, PSA 77, QED 0.66
Compound (SMILES): Cc1cccc(NC2SC(=O)NC2=O)c1
InChIKey: PUQNPNSSJGZZIS-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 222.27, ALogP 1.72, HBA 4, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1
InChIKey: IJFOWPLTGQWATI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.3, ALogP 2.81, HBA 3, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: JWBZDJHUHBRAOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.32, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: BUMOHRRBGZQJGJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.35, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2
InChIKey: CUIMFHYVLPETHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1
InChIKey: SZZVWACUPHPHBD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.7, ALogP 3.86, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIKey: PELOEQDOYIGWOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.75, ALogP 3.75, HBA 5, HBD 1, PSA 73.63, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)C(C)OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: ACVXRZGBYCHEAE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.88, ALogP 3.43, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1
InChIKey: PFQXOMOYWYNFRN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.54, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: ZVCDBHMUIAEATN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCCCc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: KHVBLAZBHLHPDV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.38, ALogP 3.75, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1cccn1C
InChIKey: YXBWIGKJSWRGRW-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 293.82, ALogP 3.69, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
InChIKey: VROZZQPUKPEVGI-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 314.34, ALogP 3.61, HBA 5, HBD 0, PSA 74.37, QED 0.46
Compound (SMILES): CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIKey: AGXYSEDAORTYFH-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 341.44, ALogP 2.89, HBA 6, HBD 0, PSA 63.39, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ncccn3c2Cl)cc1
InChIKey: LUDWEWDXBCVPAT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: ZUILNSXTIWTQSH-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 373.41, ALogP 1.22, HBA 6, HBD 0, PSA 81.08, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: YKNRTTIADBCIMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.33, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cl.O=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1
InChIKey: ZGMSKGPRVAUZCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.42, ALogP 1.89, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OC)cc2c1C
InChIKey: YCNOQQLJJARXLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 2.14, HBA 6, HBD 2, PSA 106.87, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1
InChIKey: IVCIQZKVLKGZAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 3.41, HBA 4, HBD 1, PSA 45.91, QED 0.86
Compound (SMILES): Cc1cc(C)nc(NC(=O)CCC2CCCC2)c1
InChIKey: PMDQHGLZXZWLKR-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 246.35, ALogP 3.61, HBA 2, HBD 1, PSA 41.99, QED 0.88