lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C(=O)C3CC3)c[nH]2)cc1
InChIKey: CTRXMCCBXJKMGI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.34, ALogP 2.55, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: JZIGRGOUNOYEPX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.56, ALogP 3.09, HBA 4, HBD 1, PSA 73.48, QED 0.67
Compound (SMILES): CCC(C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: VZAVOSFBTVXPDT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 428.48, ALogP 0.91, HBA 6, HBD 1, PSA 109.85, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UWRMWYZDQSRRCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.4, ALogP 2, HBA 8, HBD 1, PSA 149.75, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\NC3CC3)C2=O)cc1
InChIKey: SYHBWNBVUTVBMR-XYOKQWHBSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.3, ALogP 0.91, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: ROTUDRXMXAXNGS-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 409.49, ALogP 3.86, HBA 5, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCO)Cc1ccccc1
InChIKey: QDWDBIKMQJRUMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 3.06, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCc1ccc(C)n1C
InChIKey: OPYNZWVIZQSOPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.78, ALogP 3.62, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1
InChIKey: MRXPVZNUMFKYQT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.44, ALogP 4.03, HBA 6, HBD 1, PSA 112.21, QED 0.66
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: XPPLROHMKAFTSZ-WUKNDPDISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 3.08, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1
InChIKey: KMHOUFSOQJOPJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.9, ALogP 5.33, HBA 3, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): OCC1(Cc2cccc(Cl)c2)CCCN(Cc2ccc3cc(F)ccc3n2)C1
InChIKey: JJNLXONZPYBNTJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.91, ALogP 4.84, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): CN1CCC(=NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIKey: UVQVBFOFZQKVTJ-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 373.46, ALogP 3.35, HBA 5, HBD 1, PSA 62.52, QED 0.71
Compound (SMILES): CCc1ccccc1N=C(S)N(CCN(C)C)C(C)c1ccccn1
InChIKey: OCLRGTIXSVAMNR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.54, ALogP 4.19, HBA 3, HBD 1, PSA 31.73, QED 0.46
Compound (SMILES): CC(c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: AWPCEWWPJOKOCD-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 384.92, ALogP 4.24, HBA 6, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc5c(c4)OCCO5)C3)ccc21
InChIKey: KOISEORWVICCOV-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 473.51, ALogP 1.94, HBA 8, HBD 1, PSA 120.08, QED 0.61
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccnc1
InChIKey: GYCYOOGVCZWCIV-SNAWJCMRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.2, ALogP 0.75, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1
InChIKey: DIFPVFJQOLGZTK-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 306.31, ALogP 2.64, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1
InChIKey: BIYQIRBZPDLSDZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 1.05, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIKey: OOEYAIQTMIWBEP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.41, ALogP 1.6, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO
InChIKey: YWNYUYQHCSHYHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.38, ALogP 1.15, HBA 6, HBD 1, PSA 58.36, QED 0.9
Compound (SMILES): Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O
InChIKey: CEKKTPSGEJKGNH-MOHJPFBDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 470.6, ALogP 4.46, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl
InChIKey: FIBDGLKOUFQOOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.2, ALogP 2.52, HBA 5, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1
InChIKey: XTIIOSLWVQCIIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.43, ALogP 3.96, HBA 6, HBD 1, PSA 80.66, QED 0.59
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: LXJUNISILYTPLU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.5, ALogP 2.24, HBA 6, HBD 3, PSA 140.06, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YIUOCQNDNUKQFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.27, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccco2)[nH]n1
InChIKey: GKPSFQIKCROJOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 178.15, ALogP 1.37, HBA 3, HBD 2, PSA 79.12, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1
InChIKey: RBGBHKBLHATRQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.43, ALogP 4.01, HBA 5, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: WRCHTDQYXSMUBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.36, ALogP 1.62, HBA 6, HBD 2, PSA 85.37, QED 0.83
Compound (SMILES): C=C(C)c1ccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIKey: XNIUJNBFHCAGOF-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 388.51, ALogP 5.96, HBA 2, HBD 1, PSA 45.48, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1
InChIKey: MJINYBDLMAFFCO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.39, ALogP 0.84, HBA 10, HBD 1, PSA 138.31, QED 0.55
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2.Cl
InChIKey: MWOKEVBJKQEJCZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIKey: IFMWLPFSEBXNRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 3.11, HBA 8, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(OC)cc1
InChIKey: LDXPOVCGXSESCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 2.19, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
InChIKey: FXSBQPPAYQMIHR-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 322.41, ALogP 3.25, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3)o2)n1
InChIKey: JLAITMMLSQIJGW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.39, ALogP 3.09, HBA 7, HBD 1, PSA 94.32, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: LNPYHYKNSCSKDK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.37, ALogP -0.46, HBA 7, HBD 4, PSA 138.52, QED 0.4
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIKey: QSXWYSPZLNPGFA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.38, ALogP 2.36, HBA 6, HBD 1, PSA 79.98, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Cl)cc1
InChIKey: NHLDSWNAMMISMW-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 354.22, ALogP 3.74, HBA 4, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccn2)c(Cl)c1
InChIKey: WSUJUPXWZXVFTI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.72, ALogP 2.97, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: PAOBIEDEOYFDOP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.4, ALogP 3.82, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(C(N)=O)ccc21
InChIKey: BDFKILCKIHZXQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.25, ALogP 1.46, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1CCc1c[nH]c2ccccc12
InChIKey: WVXBCWGSQQPBGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.85, ALogP 4.66, HBA 3, HBD 2, PSA 58.02, QED 0.52
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1
InChIKey: SVDLNXUUCNUOAJ-KEBSVHQNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.56, ALogP 2.77, HBA 9, HBD 1, PSA 130.71, QED 0.45
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HYERSUVLJHMFMW-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 467.6, ALogP 4.24, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: IIICXVINTTYMIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.54, ALogP 3.44, HBA 7, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl
InChIKey: MODPUOQDWPSKGD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 2, PSA 110.53, QED 0.51
Compound (SMILES): CC(CCc1ccco1)NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: LQANTUFIIQGLOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 4.32, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: XEYLXLPCHWVQBK-UNOMPAQXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.51, ALogP 3.71, HBA 9, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: QBOLASORVWGADA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.26, ALogP 5.7, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(C)C(=O)N3)c1
InChIKey: DEZUFYGDHPJGOZ-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 297.31, ALogP 2.3, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: JYIZFHJLKVGCNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.5, ALogP 1.03, HBA 4, HBD 2, PSA 109.57, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: VFYUIQRWYIRJRQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.42, ALogP 2.7, HBA 6, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: FDHSVWMNHLNYSI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.42, ALogP 3.45, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O
InChIKey: ZHQOPCRBZJDVJM-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.41, ALogP 3.22, HBA 7, HBD 2, PSA 114.79, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: UPTWMHNXWYNWIE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 478.98, ALogP 3.66, HBA 7, HBD 2, PSA 112.49, QED 0.58
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1
InChIKey: AEVDRZDDTJFCPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.64, ALogP 4.16, HBA 9, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): Fc1ccc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)cc1
InChIKey: NUVIKTFIUDCSBH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.44, ALogP 1.92, HBA 6, HBD 0, PSA 50.08, QED 0.83
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCCC1
InChIKey: ZBJUPKBJHWBBGX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.37, ALogP 4.27, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1
InChIKey: VYCFOVWEBMKFIY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.04, ALogP 4.93, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: YGKXKJBNCNUBEB-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 350.24, ALogP 3.17, HBA 5, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccco1
InChIKey: FOVCLSNJVDVHKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.48, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC(C)C2CCCO2)cc1
InChIKey: VZNJKBBAYIQBMP-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 306.48, ALogP 4.47, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIKey: AQBLHXAPPAUPCH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1cccc(CCNc2nc3ccccc3n3nnnc23)c1
InChIKey: OCTZEJNLAQCHGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.36, ALogP 2.64, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2
InChIKey: DJFIQLKIRFLHOF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.59, ALogP 3.63, HBA 6, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1snnc1-c1ccccc1
InChIKey: SPSPOWPZVGSPNH-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 331.78, ALogP 3.82, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-]
InChIKey: KQMWGMYCERRTFP-FMIVXFBMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.42, ALogP 4.56, HBA 8, HBD 0, PSA 117.86, QED 0.23
Compound (SMILES): CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1
InChIKey: YYRIJWMJGYFVFV-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 485.63, ALogP 4.46, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1
InChIKey: XSGUPXLAJNUKTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.37, ALogP 3.81, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: KJRNDMHZWDGEQZ-QPEQYQDCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.94, ALogP 1.97, HBA 6, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: MLAOUTBTCZMDDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.29, ALogP 2.66, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)o1
InChIKey: QVRZMUFOHNANGY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 212.2, ALogP 3.28, HBA 2, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1cccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c1
InChIKey: VZDDORRTNBZBBM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1
InChIKey: KDUVOFHYVVPNLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.49, ALogP 2.35, HBA 7, HBD 1, PSA 110.97, QED 0.76
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1F
InChIKey: OINSFFBJMAWIPI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.3, ALogP 2.35, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1
InChIKey: PECVTSDTSAXAPF-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 381.48, ALogP 3.15, HBA 6, HBD 1, PSA 81.7, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C
InChIKey: CTALCSJNAZILLT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.77, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1
InChIKey: QFEMSYSDJIMCLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.94, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc(O)c3nnn(Cc4ccco4)c3n2)CC1
InChIKey: HHHVTURQCNOIJO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.32, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: ZBYOXWZXVBQBBZ-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 295.34, ALogP 3.86, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O
InChIKey: VMSKOAGXQIHPAV-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 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 252.7, ALogP 2.54, HBA 3, HBD 1, PSA 45.47, QED 0.79
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UZLRUAWYBPPWPB-SEYXRHQNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.72, HBA 6, HBD 2, PSA 101.05, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)N1CCOCC1
InChIKey: AFXMPUQPBNHIHU-SNAWJCMRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.3, ALogP 4.24, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1OC
InChIKey: KLTARYXREWEAKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.8, ALogP 4.43, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccco2)[nH]n1
InChIKey: UAWKPSCIJRJUMP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.36, ALogP 4.04, HBA 3, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: RPDXVMBCIRAVCV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.38, ALogP 2.33, HBA 5, HBD 1, PSA 66.02, QED 0.84
Compound (SMILES): CCc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: YGXWXNIXGWPINU-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 312.37, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIKey: XRMAAVNEDRGJKQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9375 nM (pChEMBL 5.03000020980835)
Descriptors: MW 292.43, ALogP 3.26, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1
InChIKey: LXMTXTWDKWLXOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 288.78, ALogP 2.28, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(=O)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIKey: KEOHSZCHSVGGCN-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 402.44, ALogP 3.15, HBA 7, HBD 0, PSA 72.45, QED 0.68
Compound (SMILES): CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1
InChIKey: AZEIHPLUTGPGQX-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 454.56, ALogP 2.6, HBA 10, HBD 0, PSA 91.09, QED 0.43
Compound (SMILES): CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@@H]2C1=O
InChIKey: JCFYTADPSAYBSU-SSMNLRGMSA-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 365.22, ALogP 2.59, HBA 4, HBD 0, PSA 58.97, QED 0.72