lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: VMIYQUADPQGXIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 1.84, HBA 6, HBD 1, PSA 81.7, QED 0.91
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: NFGVINIWJFKAFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: GTTHEKSDBORJDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1
InChIKey: COLKKSSIWGXVIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c3nonc23)ccc1[N+](=O)[O-]
InChIKey: VSNWYDXPDZKFNS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.36, ALogP 2.53, HBA 8, HBD 1, PSA 123.63, QED 0.54
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C.Cl
InChIKey: MFLVZFXCSKVCSH-OQICONIUSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N(CC)CC)c2)cc1
InChIKey: ASYZTKCBDLULEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.42, ALogP 4.15, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCC(C)Nc1nc(OC)nc(N(C)C#N)n1
InChIKey: DZIHEZJQEPDHCL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.28, ALogP 1.01, HBA 7, HBD 1, PSA 86.96, QED 0.6
Compound (SMILES): O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1
InChIKey: BARHNQIBSQCCGC-UKTHLTGXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.27, ALogP 3.51, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1C=CC(C(F)(F)F)=NCC1
InChIKey: OVKUXLHMMPVGJQ-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 313.24, ALogP 2.57, HBA 4, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)cc1
InChIKey: BCMRTPHYIZOOBT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.6, HBA 7, HBD 0, PSA 93.89, QED 0.69
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WKJQDRYXHWXZCI-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 360.44, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccc(O)cc2)N1c1nccs1
InChIKey: FRJJALRANSJEKT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 376.39, ALogP 3.7, HBA 6, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1ccccc1
InChIKey: NXWKUYHUNKLFAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.35, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: NRGWDDPDOHNQJZ-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 40767 nM (pChEMBL 4.389999866485596)
Descriptors: MW 310.78, ALogP 4.09, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CSc1nnnc2ccccc12
InChIKey: BEZAACQRPPJFMJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 177.23, ALogP 1.75, HBA 4, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2occ(-c3ccccc3)c2c1
InChIKey: YNPAHKFJBRSSCK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.27, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1cc(Nc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: MVECHRPJOUWIRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 4.88, HBA 5, HBD 1, PSA 52.61, QED 0.7
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1
InChIKey: NIKAVBDRPJWPHA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.46, ALogP 5.34, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): O=C(Nc1ccon1)c1sc2ccccc2c1Cl
InChIKey: RNAARTDCQXPEHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.72, ALogP 3.8, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1
InChIKey: LVYPAEPKTFJTIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.31, ALogP 4.28, HBA 5, HBD 1, PSA 89.65, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIKey: WDFGQSFESCWPNT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.44, ALogP 3.38, HBA 7, HBD 3, PSA 113.68, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: VEQKOWNIUMVGLZ-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 318.26, ALogP 2.76, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: ZYFYDHSWIKUVLR-ZZXKWVIFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)CC1SC(NC2CCCCC2)=NC1=O
InChIKey: MDXVLNWNJQBXFM-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 345.47, ALogP 3.24, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1
InChIKey: QDRQBIVHYKDDIV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.5, ALogP 2.64, HBA 6, HBD 1, PSA 91.05, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1
InChIKey: KWHPKNKDJIYDIP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.36, ALogP 1.39, HBA 7, HBD 1, PSA 88.69, QED 0.85
Compound (SMILES): CC(=O)CSc1nsc(SCC(C)=O)c1C#N
InChIKey: WHNUYUHLQKDZGQ-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 286.4, ALogP 2.38, HBA 7, HBD 0, PSA 70.82, QED 0.75
Compound (SMILES): Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: DXNMUBNAFDVBEY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.8, ALogP 3.48, HBA 7, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12
InChIKey: KOLIKVQLPZTLCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.45, ALogP 2.81, HBA 8, HBD 1, PSA 97.73, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: VIBXULIECXHSSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.77, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: HLULIJKZZMYKOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.52, ALogP 2.76, HBA 7, HBD 1, PSA 94.47, QED 0.79
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCC(c1cccnc1)N(C)C
InChIKey: IEQCSRRODDDUFB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 356.54, ALogP 4.02, HBA 3, HBD 2, PSA 40.52, QED 0.45
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C2CC3CCC2C3)CC1
InChIKey: LPOBNCVBSGLGFD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.43, ALogP 2.4, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cc(N2CCOCC2)n2cc(-c3ccccc3)nc2n1
InChIKey: MQDISOGMXGPOEU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.36, ALogP 2.54, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1
InChIKey: LTRCXISQOXRLRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.83, ALogP 4.76, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KDOPUKOTJDLFQA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.38, ALogP 4.07, HBA 4, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): O=C(CCC1CCCCC1)NCc1ccccn1
InChIKey: HGDFEZZHZAPWJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)c(Br)c1
InChIKey: HSSNAWADEFTHRW-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 505.39, ALogP 2.95, HBA 7, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3ccc(C)cc3)c2C1=O
InChIKey: YNGOXXOKQLEGHZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: BYAWEZSVKXBNIS-WRCDMPKQSA-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 491.37, ALogP 3.87, HBA 6, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): COc1ccc(C2/C=C\CN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: HDPOTAKAJXRKDQ-PLNGDYQASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.59, ALogP 5.04, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1
InChIKey: WLJFIYCMSRXRSE-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 481.63, ALogP 3.61, HBA 8, HBD 1, PSA 105.9, QED 0.55
Compound (SMILES): Cl.Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: QEAOELIJQRYJJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)cc(Cl)c1OC
InChIKey: WSFSGFRHPJBHFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.21, ALogP 3.15, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c(OC)c1
InChIKey: HMCMRAKWSIOFRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.63, ALogP 6.27, HBA 6, HBD 2, PSA 59.59, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N
InChIKey: CKCKORVQZDAKBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.63, ALogP 6.14, HBA 6, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccccc3)nc2c1
InChIKey: WBPKHRRMXOKPKS-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 469.61, ALogP 5.41, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: RTUHRLPKTRDLJO-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.4, ALogP 3.52, HBA 6, HBD 2, PSA 86.01, QED 0.82
Compound (SMILES): CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIKey: SMVUYUWPKIKFKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.16, ALogP 2.2, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: AHJLESCWKWSVKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.96, ALogP 4.02, HBA 6, HBD 0, PSA 79.54, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1
InChIKey: KJYLJEDQLXFMCH-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIKey: KDRUGMTZTHCODH-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 437.53, ALogP 4.01, HBA 9, HBD 0, PSA 87.97, QED 0.3
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3cc(O)nc(O)n3)n2-c2cccc(OC)c2)s1
InChIKey: FYSXOMVDOMKSQP-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 500.57, ALogP 2.21, HBA 13, HBD 3, PSA 161.06, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1
InChIKey: VBMDMPFISDBZOO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.38, ALogP 1.65, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NJUZQSRTCYBCJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.45, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2Cl)cn1
InChIKey: MBCNDHFSZXPCHC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.78, ALogP 3.51, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(OC)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: BOLAVKZMXUFBHB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 575.71, ALogP 4.97, HBA 8, HBD 0, PSA 89.37, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1
InChIKey: UPRDAVHBTTWDOY-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 474.38, ALogP 2.21, HBA 5, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccccc1
InChIKey: LKYHWUIHARVDTO-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 380.43, ALogP 3.64, HBA 6, HBD 2, PSA 97.12, QED 0.53
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C)on2)o1
InChIKey: IWAIJHBZCTWVRP-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 220.23, ALogP 2.39, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): Fc1ccccc1-n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: NQTQFHVRCWNMKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.37, ALogP 3.91, HBA 5, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): CCC(NN=C(S)Nc1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: RCCZNSVIPYBENB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.37, ALogP 0.92, HBA 5, HBD 5, PSA 111.69, QED 0.14
Compound (SMILES): CCOC(=O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: ALKQCJAYMDFGMJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.85, ALogP 2.63, HBA 5, HBD 1, PSA 84.83, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIKey: KMJWXIYWRPUSNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 5.25, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: ZHIQFBRCXPMETE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.22, ALogP 2.03, HBA 6, HBD 1, PSA 128.52, QED 0.66
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2F)n1
InChIKey: MJDDDMKIORFGEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.35, ALogP 4, HBA 3, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): Cc1cccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C(N)=O)c1
InChIKey: YIQNOWLIMQHRIF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.88, ALogP 4.37, HBA 5, HBD 3, PSA 98.21, QED 0.57
Compound (SMILES): Cc1ccccc1OCCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: FLRYLEABFGXJAV-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 419.57, ALogP 5.05, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1
InChIKey: XILWEASNBDKGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 2.61, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CCCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C
InChIKey: VXNMNLMJXRQZEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.46, ALogP 2.03, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-UGYDUONOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl
InChIKey: FFNMBRCFFADNAO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): Cc1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIKey: AKHJDZVBFHMWQC-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 340.43, ALogP 4.38, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): c1ccc(OCCn2c(COc3ccccc3)nc3ccccc32)cc1
InChIKey: PXPUUPDZKHCVCS-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 344.41, ALogP 4.69, HBA 4, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: ACNFJXXLBZYEOU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 3.44, HBA 7, HBD 1, PSA 77, QED 0.55
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccccc3F)ccc21
InChIKey: NNQRONSDKQWYLT-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 2.13, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1
InChIKey: PAUICUBCWHEEDI-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 432.53, ALogP 1.1, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: FEJOYOGTSQOFHE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.17, ALogP 5.27, HBA 4, HBD 1, PSA 76.38, QED 0.51
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NN)c([N+](=O)[O-])c1
InChIKey: BGLHJJCPPXMESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.24, ALogP 0.84, HBA 7, HBD 2, PSA 116.08, QED 0.36
Compound (SMILES): Nc1[nH]nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JWPUMLMBTPMEQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.29, ALogP 3.33, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): O=S(=O)(NC1CCCCC1Oc1ccccc1)c1ccc(Cl)cc1
InChIKey: SEBPEQPYVYKFRC-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 365.88, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)(CCC(=S)N1CCOCC1)C1CCCCC1
InChIKey: WKCDVCXAFLGQKV-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 283.48, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: NRQADWUYGDRSNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.21, ALogP 1.94, HBA 5, HBD 2, PSA 97.41, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: PIBOADZKTZGTNI-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 268.36, ALogP 3.31, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1nnc2c3ccccc3nc(Nc3ccccc3C(=O)O)n12
InChIKey: FGKCOXBMXOSUHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.32, ALogP 3.03, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C
InChIKey: KYXFOXZXGPRVNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.61, ALogP 2.87, HBA 7, HBD 2, PSA 105.44, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1
InChIKey: RCFKUTRLMMLYRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.48, ALogP 3.97, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: ZNUAJXOPSREYMT-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 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.48, ALogP 3.84, HBA 6, HBD 1, PSA 73.17, QED 0.59
Compound (SMILES): CC1CN(C)C(C)CC1NCc1ccc2c(c1)OCO2
InChIKey: RSTSMVMSMDWOHJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.38, ALogP 2.23, HBA 4, HBD 1, PSA 33.73, QED 0.92