lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccccn1
InChIKey: WTPMBBBSPNRCCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 2.58, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cn3)c3ccccc3n2)c1
InChIKey: ZATWCKKVBFWBES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.39, ALogP 4.47, HBA 6, HBD 1, PSA 107.25, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: GOPFIQHAWHPBAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.78, ALogP 1.44, HBA 6, HBD 2, PSA 127.64, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)Cc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: HXARLSVIKYHEHU-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 361.47, ALogP 4.7, HBA 5, HBD 1, PSA 49.25, QED 0.56
Compound (SMILES): CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1
InChIKey: FLKANEDNYWKHTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.38, ALogP 0.49, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: XRILWMTYPAJTEF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.39, ALogP 3, HBA 7, HBD 1, PSA 58.4, QED 0.74
Compound (SMILES): O=S1(=O)CC(O)C(NCCCO)C1
InChIKey: UVQDNFWQAJOWAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 209.27, ALogP -1.88, HBA 5, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1
InChIKey: DQLMVCQBOWNMLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.5, ALogP 2.65, HBA 8, HBD 1, PSA 94.3, QED 0.44
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)Nc1ccccc1C(F)(F)F
InChIKey: UYAZRYIGSWJZSD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 353.33, ALogP 3.05, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12
InChIKey: HEECIHQTQAGEGJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 325.33, ALogP 2.76, HBA 6, HBD 1, PSA 102.95, QED 0.55
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)C1C
InChIKey: HOLIECHQXGXZCZ-VQHVLOKHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.42, ALogP 2.91, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1
InChIKey: QKXPCDQSWWTJOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.58, ALogP 2.63, HBA 8, HBD 0, PSA 110.02, QED 0.37
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(OC)c1
InChIKey: JZJZDCGKQLKKKP-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 394.43, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1C
InChIKey: GJCNDUHOECKJPQ-DEDYPNTBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccco2)cc1
InChIKey: QKFVJZDETRLISU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.46, ALogP 2.36, HBA 6, HBD 3, PSA 109.15, QED 0.55
Compound (SMILES): CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccc(C(=O)OC)cc3)N2C1=O
InChIKey: NPNUPDSSANSCPH-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 388.45, ALogP 2.68, HBA 7, HBD 0, PSA 85.27, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: FMKNCMJYVMQASZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.47, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: PFYUQGIMEQOMHQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.45, ALogP 2.68, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: FEICGGIPRYQGIJ-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 423.56, ALogP 1.97, HBA 5, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4ccccc4OC)c3n2)c(OC)c1
InChIKey: HEWIFKLNTUIORE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.41, ALogP 2.31, HBA 9, HBD 2, PSA 134.61, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl
InChIKey: ZHGBNZWLUXQODF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.71, ALogP 5, HBA 5, HBD 1, PSA 73.86, QED 0.43
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2
InChIKey: SYVZDLOWVOPYTP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.37, ALogP 3.12, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1
InChIKey: XIUPRORGTIZASM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.59, ALogP 1.33, HBA 7, HBD 2, PSA 125.12, QED 0.56
Compound (SMILES): CCOC(=O)C(N)CSC1CC(=O)N(CCc2ccccc2)C1=O.Cl
InChIKey: YOYUTJROXZMONS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.44, ALogP 0.98, HBA 6, HBD 1, PSA 89.7, QED 0.56
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccccn3)ccc21
InChIKey: YMVHZSKEDGSNRM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.35, ALogP 3.62, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): COC(=O)C(CCSC)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: NCOIMZZTFNABAS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.46, ALogP 1.86, HBA 8, HBD 1, PSA 103.43, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1
InChIKey: DYKKJJAURORKBH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.74, ALogP 2.13, HBA 4, HBD 2, PSA 85.08, QED 0.9
Compound (SMILES): COc1ccc(Nc2ncnc3sccc23)cc1
InChIKey: FBEDSOXDNFUTHO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.32, ALogP 3.44, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1cc(O)n(CCc2ccccc2)c(=O)c1C#N
InChIKey: KNJDFOJTZWZPLC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.29, ALogP 1.98, HBA 4, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccco2)cc1
InChIKey: OXJJVSUMNJBHTR-RMKNXTFCSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.38, ALogP 1.64, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: SJOVSWOAZWNOCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.53, ALogP 3.53, HBA 8, HBD 0, PSA 102.83, QED 0.39
Compound (SMILES): CCCCN=C(S)N(CCN(CC)CC)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: PKVKGLLTPPWOKM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.62, ALogP 3.94, HBA 6, HBD 2, PSA 70.42, QED 0.25
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: FMTAGIGSDDZOKT-XYGWBWBKSA-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 499.57, ALogP 4.32, HBA 5, HBD 3, PSA 101.68, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)cc1
InChIKey: BCZCNORUKCXEQJ-CYVLTUHYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.61, ALogP 3.44, HBA 6, HBD 1, PSA 70.08, QED 0.49
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC
InChIKey: XYEPPNLYJKMVIO-ZHZULCJRSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.54, ALogP 2.93, HBA 9, HBD 2, PSA 157.18, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1O
InChIKey: URRMWXNYCJQSOJ-WEVVVXLNSA-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 468.92, ALogP 2.5, HBA 7, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIKey: RGQZTWKZPUNLEG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.27, ALogP 1.96, HBA 7, HBD 1, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: OTYUWRLRYMWTLE-UYRXBGFRSA-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 458.54, ALogP 5.28, HBA 6, HBD 1, PSA 69.68, QED 0.41
Compound (SMILES): CC(=O)O.Cc1nc2scc(-c3ccccc3)c2c(=O)n1N=C1C=CC(=O)C=C1
InChIKey: VPCKZQXZZUBGAD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 347.4, ALogP 3.33, HBA 6, HBD 0, PSA 64.32, QED 0.67
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: YLZGIRMJYJWJFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 4.45, HBA 6, HBD 1, PSA 85.13, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: BNTZQUMZCLHIDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.63, ALogP 2.32, HBA 6, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: RYRVQVALQWHMRK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6591.18 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.39, ALogP 3.18, HBA 6, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-]
InChIKey: HHWVIDZNGFRYPT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.29, ALogP 0.47, HBA 8, HBD 0, PSA 129.88, QED 0.44
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: MPPXCWSYKFTQGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.42, ALogP 2.6, HBA 6, HBD 0, PSA 49.56, QED 0.57
Compound (SMILES): COc1ccc(CN=C(S)NC2CCCC2)cc1
InChIKey: CVXLPSXZPALUPH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.39, ALogP 3.01, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: BRBXTLRLQUYYIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.79, ALogP 3.66, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(=O)c1ccc(-[n+]2cc(-c3ccc(C(C)(C)C)cc3)n3c2SCCC3)cc1.[Br-]
InChIKey: KQICCHORSREPJH-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.56, ALogP 5.43, HBA 3, HBD 0, PSA 25.88, QED 0.44
Compound (SMILES): CC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIKey: DXIGZJOOCQGMCY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CC1=NC(=O)C(N=Nc2ccccc2C(=O)O)N1c1ccccc1
InChIKey: HJTDGVIUYDRAOX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 9924 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.26, HBA 5, HBD 1, PSA 94.69, QED 0.87
Compound (SMILES): Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: WNNVCUBRMUPPQE-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 358.47, ALogP 2.53, HBA 6, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: VHAMNSPFYGVWQT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.47, ALogP 3.25, HBA 8, HBD 1, PSA 112.4, QED 0.44
Compound (SMILES): C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIKey: PAKZMZASZJSLLT-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 349.44, ALogP 2.92, HBA 5, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)CCc2ccccc2)cc1
InChIKey: OVYLJYDIBGEEID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 1.96, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): c1ccc(CN(Cc2cccs2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIKey: YIQKXVVJKRXCDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.62, ALogP 5.7, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: CAVIARHZIDKSEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.96, ALogP 4.01, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: MDBPWUBAVKPIAN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3670 nM (pChEMBL 5.434999942779541)
Descriptors: MW 409.53, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCN1CC(CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1=O
InChIKey: JHWQMNBODWCIEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.53, ALogP 4.29, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: QTDRXQPLMSUZKD-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 335.38, ALogP 2.73, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CCNc1nc(NCc2ccccc2)nc(Oc2ccc(O)nn2)n1
InChIKey: VEXKKSCUJDTNDT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.36, ALogP 2.2, HBA 9, HBD 3, PSA 117.97, QED 0.59
Compound (SMILES): O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1
InChIKey: NGQFJEHJSIBBFM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=C(C)C)C2)cc1
InChIKey: SECXEOVINOSVNR-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.48, ALogP 2.18, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIKey: XPVACSAPTYZVCV-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 309.13, ALogP 4.85, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: ZKCBGVCZJLZTNQ-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 439.16, ALogP 2.71, HBA 6, HBD 1, PSA 83.86, QED 0.73
Compound (SMILES): O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: MSMHFHPSRVLNIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)CCc3ccccn3)no2)cc1C
InChIKey: GYGXDYWVQCWFGR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.43, ALogP 3.58, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: KZVWVTUKJMAEAG-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 406.23, ALogP 2.44, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)ccc1C
InChIKey: WOKAHUFKHZPQDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.61, ALogP 2.75, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2.Cl
InChIKey: ACTCWRUIJYNRJJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.56, ALogP 2.63, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)Nc1c(C)nn(C)c1C
InChIKey: UGZVACNTWCNZCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.48, ALogP 2.58, HBA 5, HBD 1, PSA 84.3, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)cc1OC
InChIKey: YYJDQVLZNONKNX-WJDWOHSUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 4.01, HBA 7, HBD 0, PSA 83.15, QED 0.48
Compound (SMILES): Cc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: MKQFZLQXJHMDEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 5.05, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: POMDLWRDCJAIJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.38, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(OC)c1
InChIKey: WSPHESGCBQZWAE-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 424.46, ALogP 1.49, HBA 8, HBD 3, PSA 133.39, QED 0.47
Compound (SMILES): CCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC(O)CO
InChIKey: OYTJAOJMSXMYPC-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 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 58.28, QED 0.64
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1
InChIKey: STPJWKSVXPZEBD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.3, ALogP 3.64, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: BDWJQTNJPVRXKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.84, ALogP 3.18, HBA 5, HBD 3, PSA 96.89, QED 0.67
Compound (SMILES): CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1
InChIKey: BVHXWPADPPSRTE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.62, ALogP 1.62, HBA 5, HBD 1, PSA 82.19, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1
InChIKey: DLRNFWLVBNDPQN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.4, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccccc2)C1
InChIKey: NYVWRXLXPDDXAN-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 338.41, ALogP 3.14, HBA 4, HBD 1, PSA 62.13, QED 0.93
Compound (SMILES): CCn1c(C)nc2cc(N)ccc21.Cl
InChIKey: LFTMVTBKCXZUHZ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4593 nM (pChEMBL 5.340000152587891)
Descriptors: MW 175.23, ALogP 1.95, HBA 3, HBD 1, PSA 43.84, QED 0.67
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIKey: BTESXMIIZJMVPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.42, ALogP 2.49, HBA 8, HBD 2, PSA 98.99, QED 0.53
Compound (SMILES): CN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: DLGMZHWSPLJKLC-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 1.11, HBA 8, HBD 1, PSA 117.38, QED 0.58
Compound (SMILES): CCOCCCNCc1ccc(OCc2ccccc2C)c(OC)c1.Cl
InChIKey: LPTJPSQYKDZQND-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.47, ALogP 4.1, HBA 4, HBD 1, PSA 39.72, QED 0.62
Compound (SMILES): CCC(Sc1nc(O)cc(-c2ccccc2)n1)C(=O)O
InChIKey: ZQGHKROKTTUQHF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.34, ALogP 2.8, HBA 5, HBD 2, PSA 83.31, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: XXXKWCTXBFCXMH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 2.45, HBA 7, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)o1
InChIKey: HFTYVGIWIKMWGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.32, ALogP 4.4, HBA 4, HBD 1, PSA 70.75, QED 0.56