lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1
InChIKey: ACCCNIRLLPIOTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.46, ALogP 3.39, HBA 5, HBD 0, PSA 69.46, QED 0.69
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIKey: HTQPOVOYPJSQTA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35852 nM (pChEMBL 4.445000171661377)
Descriptors: MW 434.52, ALogP 3.96, HBA 7, HBD 1, PSA 97.01, QED 0.43
Compound (SMILES): Cn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIKey: SWQBUISJAVRRGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.2, ALogP 3.65, HBA 4, HBD 2, PSA 50.08, QED 0.77
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: HQBAIWLZZUAUBA-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.47, ALogP 5.31, HBA 4, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1c(C)cccc1OC3)CC2
InChIKey: BYBZEJVMDIQQLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.55, ALogP 5.39, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KZKZYJUMDCTQPK-PICNGLBESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 571.67, ALogP 3.29, HBA 7, HBD 1, PSA 101.31, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)NCCCc2ccccc2)cc1
InChIKey: OFUIGASSRLGSBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.36, ALogP 3.75, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1
InChIKey: KFWBPLWYFUKRBD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.84, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1
InChIKey: HUSWUBDMYRAXRD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.63, ALogP 4.16, HBA 4, HBD 0, PSA 31.72, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: XSAHSIVQAXEDMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.81, ALogP 2.66, HBA 6, HBD 0, PSA 71.7, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: QBRHVORBTKVOQZ-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 304.42, ALogP 3.37, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: WKPYAPIEMDFBJN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.58, ALogP 4.34, HBA 9, HBD 1, PSA 89.19, QED 0.4
Compound (SMILES): O=C(Nc1ccccn1)c1sc2cccc(F)c2c1Cl
InChIKey: QJFIHMHMBUXRIV-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.75, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: XHWIRFKQZFSILU-GSYLNVQSSA-J
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): COc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ZBVCNQAFVKYWNM-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 300.31, ALogP 3.29, HBA 5, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCc1cc(C(=O)c2ccc(C)cc2)c(NC(=O)CCl)s1
InChIKey: RUOYSSXJCXTPGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.83, ALogP 4.03, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2CCc2ccccc21
InChIKey: JRIIWQDUIYRONJ-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 461.52, ALogP 5.34, HBA 6, HBD 0, PSA 68.46, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
InChIKey: ABRBJPZAPLWUTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.42, HBA 5, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccc(C)o1
InChIKey: OTGMPWBYIOQHKI-GHTZIAJQSA-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 352.43, ALogP 2.99, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)C1
InChIKey: XAQKOFTZMLYQIU-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 394.52, ALogP 4.95, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1ccc2c(COC(=O)c3[nH]nc4ccccc34)cc(=O)oc2c1
InChIKey: QEBQHORXCHPIBE-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 350.33, ALogP 3.03, HBA 6, HBD 1, PSA 94.42, QED 0.45
Compound (SMILES): CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
InChIKey: GGNWMCKZFWBJHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.96, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.55
Compound (SMILES): COc1cc(OC)c(OC)cc1CNC1CCCCCC1
InChIKey: XMPQULBLBNXUGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.41, ALogP 3.52, HBA 4, HBD 1, PSA 39.72, QED 0.81
Compound (SMILES): COc1ccccc1N=C(S)NCCSc1ccc(C)cc1
InChIKey: MKENOLOEEAQRKB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.49, ALogP 4.3, HBA 3, HBD 2, PSA 33.62, QED 0.27
Compound (SMILES): CCCCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: QRHDRZYONPQAIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.81, ALogP 3.7, HBA 5, HBD 1, PSA 39.94, QED 0.86
Compound (SMILES): CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIKey: LBUHCSVNJBTURK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.43, ALogP 2.78, HBA 5, HBD 0, PSA 49.15, QED 0.8
Compound (SMILES): c1ccc(C(c2ccccc2)N2CC[C@@]3(CCCNC3)C2)cc1
InChIKey: MLPZKWWCKPWSQF-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.45, ALogP 3.85, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2nccs2)cc1
InChIKey: ZRSKTGHUIKKPAF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.29, ALogP 2.8, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: UTAPERXSJDJQRV-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 417.38, ALogP 4.57, HBA 6, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1
InChIKey: PWIJPZHKOASTAK-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 416.91, ALogP 4.98, HBA 5, HBD 1, PSA 52.49, QED 0.51
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIKey: QUDYRPVPCIBYAT-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 555.86, ALogP 5.03, HBA 5, HBD 1, PSA 86.63, QED 0.45
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: RFVKSOSOQSPNCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.57, ALogP 4.61, HBA 5, HBD 2, PSA 104.54, QED 0.41
Compound (SMILES): CCCC1CCC(=NN=C(S)NCCc2ccccc2)CC1
InChIKey: MGVCRIARJDLWPT-JZJYNLBNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.5, ALogP 4.45, HBA 2, HBD 2, PSA 36.75, QED 0.35
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O
InChIKey: OUYFSZNFCWTUFO-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 3.81, HBA 6, HBD 1, PSA 59, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIKey: OQUKXIHLWYORRF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.33, ALogP 4.32, HBA 6, HBD 0, PSA 82.81, QED 0.45
Compound (SMILES): COc1cccc2cc(-c3nc(-c4cccs4)cs3)c(=O)oc12
InChIKey: KBDDDYILGDJCJK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 4.65, HBA 6, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)ON=C(N)c1cccc([N+](=O)[O-])c1
InChIKey: ZMOPJWITUABQFJ-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 299.29, ALogP 2.38, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1
InChIKey: FCMPDIBNLHZMBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.61, ALogP 5.77, HBA 6, HBD 1, PSA 75.01, QED 0.33
Compound (SMILES): O=C1CC(O)(C(F)(F)F)Oc2c1ccc1ccccc21
InChIKey: MJJKQQXGJLQESS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.22, ALogP 3.06, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2
InChIKey: UGBVQJDTOZWKNQ-DHZHZOJOSA-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 356.26, ALogP 4.93, HBA 2, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=[N+]([O-])/C=C\c1cc2ccccc2[nH]1
InChIKey: ZUQXVMIIRIIGTQ-WAYWQWQTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 188.19, ALogP 2.42, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1
InChIKey: VMCJSHQXHMQQPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64565 nM (pChEMBL 4.190000057220459)
Descriptors: MW 470.53, ALogP 1.54, HBA 10, HBD 2, PSA 151.09, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1
InChIKey: LCNIAVSNLNTAEV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 25438 nM (pChEMBL 4.590000152587891)
Descriptors: MW 490.63, ALogP 1.15, HBA 7, HBD 2, PSA 110.87, QED 0.51
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1
InChIKey: VQEGHBUQNBKNNQ-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 303.75, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): CC1CSc2nc3sc4c(c3c(=O)n21)CCCC4
InChIKey: YRODXWLZIGKRGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.4, ALogP 3, HBA 5, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2
InChIKey: RPHAAJGBADUATP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.21, ALogP 4.44, HBA 7, HBD 1, PSA 91.29, QED 0.58
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-KYJSFNMBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccc2cc(-c3nc4cc(C(=O)O)ccc4[nH]3)c(=O)oc12
InChIKey: KWXWMCCANYPQOT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.3, ALogP 3.34, HBA 4, HBD 2, PSA 96.19, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIKey: SIJVQXJNIUPMQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 3.17, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: BIOUSJOPDJBUNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 3.11, HBA 7, HBD 2, PSA 96.03, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccc(C)cc2)cc1
InChIKey: KOTJYSOBVFDHCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 5.07, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: AOVUGFYXLDXERK-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 395.46, ALogP 4.58, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: LXJGLXAANUMNTH-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 3.7, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: SKQZFDQDFMIXOW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.36, ALogP 2.79, HBA 6, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N1CCCCC1
InChIKey: DFSWOSHAUYBFPN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.82, ALogP 3.59, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc(OC)c1OC
InChIKey: WJOLZTUGNYMJRR-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.41, ALogP 4.27, HBA 8, HBD 1, PSA 108.85, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: VMGMGPVPZKBODE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.52, ALogP 3.08, HBA 7, HBD 1, PSA 98.19, QED 0.61
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: UECLTTCHOWHNIS-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 324.34, ALogP 3.15, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc2cc(C)ccc2cc1C#N
InChIKey: XGFSMZXKICHIGP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.36, ALogP 3.07, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12
InChIKey: KYJSUKDFCORLNT-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 371.84, ALogP 4.06, HBA 4, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1
InChIKey: OEWQSBAJHSFBIS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.41, ALogP 4.83, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): COC(=O)c1sccc1NC(=O)CCC1CCCCC1
InChIKey: OGXDZYWFTHCCAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.4, ALogP 3.83, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIKey: WEKHSHMCROYTRB-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 366.45, ALogP 3.76, HBA 7, HBD 0, PSA 90.17, QED 0.52
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: YXLQSOVWTVXWET-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.57, ALogP 3.84, HBA 8, HBD 0, PSA 59.31, QED 0.41
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: XGGVLWHXNJQLBM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.88, ALogP 3.73, HBA 5, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): c1csc(-c2nc3ccccc3s2)c1
InChIKey: CNDVGJHQJAJTJK-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 217.32, ALogP 4.02, HBA 3, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CN1C2=CC=CC=CC2=[N+](C)C12C=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]
InChIKey: CWMIMOPIOOXSEA-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 314.3, ALogP 0.9, HBA 5, HBD 0, PSA 98.52, QED 0.31
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN.O=C(O)/C=C\C(=O)O
InChIKey: KFEAUMZKRNJEDU-BTJKTKAUSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2cc3ccccc3cc2[nH]1
InChIKey: PORHSMPSOZWUIV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc(Br)cc2)c1
InChIKey: ZHXOPHDZULCEBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc2c(s1)CCCC2
InChIKey: UAIHFEJUGDIRJE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 3.89, HBA 6, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4F)cnc32)c1
InChIKey: UOVXYDKZYGNNEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.34, ALogP 2.17, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCCCC3)C2=O)c1
InChIKey: GTVMVQFZEJEDKO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.8, ALogP 2.51, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1
InChIKey: HBXZIRFOKDTKEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.46, ALogP 3.71, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: FBMDIOSRZDGNGB-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5896 nM (pChEMBL 5.230000019073486)
Descriptors: MW 336.39, ALogP 3.53, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: OWDZBMLBXSAWSZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.47, ALogP 3.87, HBA 5, HBD 1, PSA 96.69, QED 0.51
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O
InChIKey: WOPOMJOPBWTLLP-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.57, ALogP 3.17, HBA 7, HBD 1, PSA 96.77, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)o1
InChIKey: SSPIACVNXSPAPC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.27, ALogP 3.25, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CC1CC(C)CN(c2oc(-c3ccco3)nc2C#N)C1
InChIKey: AMVIYBUBHKBEIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 3.29, HBA 5, HBD 0, PSA 66.2, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1
InChIKey: DRUPZSCBBKRSEA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: XMGUUCBOUCQYNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.3, ALogP 0.59, HBA 4, HBD 1, PSA 73.74, QED 0.86
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4cccnc4)cc23)cc1
InChIKey: UZJSAPPYHUBPAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: WVSVHWLLYNJIRR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 4.1, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc(C)n3nc(C(N)=O)cc3n2)cc1
InChIKey: BXIZJGZAEAKYFL-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 296.33, ALogP 2.2, HBA 5, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1C
InChIKey: QOZWQFMYHONVDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.45, ALogP 4.84, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1csc2ncnc(NNC(=O)c3ccc(Cl)cc3)c12
InChIKey: HDNOCCUXMJJHHW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 318.79, ALogP 3.41, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1cccc(OCCCCCn2ccnc2)c1
InChIKey: MGRHNVRMNBVYCG-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 244.34, ALogP 3.44, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Br.Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: MHANZVRGTZNWGZ-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 255.14, ALogP 3.15, HBA 3, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2n1C
InChIKey: YZQQOOJLHUZTNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.31, ALogP 3.33, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: VPJLGNLOUKDTMN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.4, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CC1N(P(=O)(c2ccccc2)c2ccccc2)CC(O)(c2ccccc2)CC12CC2
InChIKey: FNLHLKPQZWPTTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)c1
InChIKey: WVFPPHIGFIIWSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 4.24, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: RMCVPFPCKDTWRN-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 332.72, ALogP 2.91, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O
InChIKey: VCNDHJFYRZQMHX-KPKJPENVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.32, ALogP 3.07, HBA 5, HBD 1, PSA 64.99, QED 0.88