lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(CSc2nncn2N)o1
InChIKey: UXJZSMGNMZMHBW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.3, ALogP 1.05, HBA 8, HBD 1, PSA 96.17, QED 0.49
Compound (SMILES): CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: IWVFRBHGXHODKT-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 415.4, ALogP 3.3, HBA 8, HBD 0, PSA 114.2, QED 0.15
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1
InChIKey: MXFJTWULUGMFQL-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 414.44, ALogP 2.43, HBA 10, HBD 0, PSA 97.59, QED 0.43
Compound (SMILES): CCCOc1ccc(OCCNC2CCCC2)cc1
InChIKey: DMYZPOWDKWCBMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 263.38, ALogP 3.39, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CCC1CCCCN1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12
InChIKey: LTTJJPZWSGWROU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.9, ALogP 6.73, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: RKODTNGYFUEDSI-FEGZGKEQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 490.59, ALogP 3.02, HBA 7, HBD 1, PSA 103.35, QED 0.65
Compound (SMILES): COc1cc(-c2ncc3ccccn23)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: GXIZPFFNDPGFOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 3.03, HBA 5, HBD 0, PSA 44.99, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: KJCOAUVZDAEXOK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.34, ALogP 3.92, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c1
InChIKey: PNTADTZUHJBPPW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(CSc1nnc2ccccn12)N1CCc2ccccc21
InChIKey: RQRXWCSIOYZPAT-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 310.38, ALogP 2.41, HBA 5, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: RPRKTTBEGCMEHF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2
InChIKey: MYWIWMRXJSQUAA-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 355.78, ALogP 3.57, HBA 5, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N
InChIKey: SXYLUHXVLAHSNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.38, ALogP 4.34, HBA 5, HBD 0, PSA 78.29, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2n(n1)C(c1ccccc1Cl)C(C(N)=O)=C(C)N2
InChIKey: JZACWQQHADPNHC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CC(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WTVYPWZYTWYOCC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.4, ALogP 4.1, HBA 5, HBD 2, PSA 101.19, QED 0.5
Compound (SMILES): O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(=O)oc1
InChIKey: VYWLDBZAVCHREI-DHHPTOIESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.29, ALogP 0.84, HBA 4, HBD 2, PSA 88.41, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: GQYNQHXEXRNBOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.89, ALogP 2.26, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CC(=O)NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: WVGZHHUXTMLFKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.52, ALogP 2.9, HBA 4, HBD 2, PSA 91.65, QED 0.73
Compound (SMILES): Brc1ccccc1OCCCn1cnc2ccccc21
InChIKey: RGWSIEYSALUDMG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.21, ALogP 4.27, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: WNLWEUWNALYSQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.73, ALogP 3.66, HBA 7, HBD 0, PSA 108.36, QED 0.39
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: ARSZRBOJGVPDNV-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 455.89, ALogP 5.34, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1
InChIKey: ZJIBWKZURHWSHP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 7.06, HBA 6, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1OC
InChIKey: KLZYYAUCHQIJQC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 2.6, HBA 8, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): C=CCc1cccc2cc(C(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc12
InChIKey: CZEAVIWYXFZWAF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 2.44, HBA 5, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): Cc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1
InChIKey: XPIFPPZUGUVUFL-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 253.69, ALogP 3.63, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cnn(CC)c3C)CC2CCO)cc1
InChIKey: WKMKKECVIGGMJO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 386.54, ALogP 2.68, HBA 6, HBD 1, PSA 53.76, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: JPZMGPQYYAFHPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.07, ALogP 5.92, HBA 5, HBD 0, PSA 50.48, QED 0.34
Compound (SMILES): C=CCOc1ccccc1CN1CCCN(C)CC1
InChIKey: ZEJNVFYOUQQBTC-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 260.38, ALogP 2.39, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC
InChIKey: FALQYEIDTDYXKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.35, ALogP 2.43, HBA 6, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): O=c1oc(-c2ccco2)nc2sc3c(c12)CCCC3
InChIKey: KMQQFEKETJAEDE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.31, ALogP 3.39, HBA 5, HBD 0, PSA 56.24, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1
InChIKey: BKMZFAXGFMQQTG-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 498.63, ALogP 4.49, HBA 10, HBD 2, PSA 107.1, QED 0.28
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: DRNPIMYAKQRAGV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.47, ALogP 2.68, HBA 4, HBD 2, PSA 93.78, QED 0.51
Compound (SMILES): CN(C)C(=O)C1C2N=C(S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12
InChIKey: PINDIICJUTUIRU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.36, ALogP 4.65, HBA 4, HBD 1, PSA 45.14, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1
InChIKey: CQJGWHPBQJCLIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.48, ALogP 3.06, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: SPDAVRRYWNJMGU-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 502.55, ALogP 3.65, HBA 6, HBD 1, PSA 87.79, QED 0.44
Compound (SMILES): FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12
InChIKey: UGTWCHZZXZJXIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.27, ALogP 1.96, HBA 8, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): O=C(c1cccs1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NBVVNZLNBWSLDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.5, ALogP 3.47, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(=C/C(=O)O)/C(=C\c1ccc(Br)o1)C(=O)O
InChIKey: OYFRNRSXSAUPJE-QXMOYCCXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.09, ALogP 2.54, HBA 3, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): NNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: AZUGLFMLLVJEIJ-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 300.3, ALogP -0.13, HBA 6, HBD 2, PSA 135.64, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: SWFZXNKGCHCKNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.45, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC
InChIKey: UBJKPKOOEDJLNM-VOTSOKGWSA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.5, ALogP 2.56, HBA 9, HBD 0, PSA 107.92, QED 0.42
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21
InChIKey: YEVMYZBKILWGFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.4, ALogP 2.99, HBA 5, HBD 1, PSA 70.87, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1F
InChIKey: BFRTUKXWVUJYTL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.47, ALogP 5, HBA 6, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O
InChIKey: SIJCJCOPAZBUEN-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 345.4, ALogP 4.28, HBA 5, HBD 2, PSA 92.16, QED 0.74
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: IAPGKVDUIMQERQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.48, ALogP 4.54, HBA 7, HBD 0, PSA 86.05, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCCC2
InChIKey: BIWJEFHETPCONI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.44, ALogP 3.92, HBA 6, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1CCc1ccccc1
InChIKey: YSJKCYIGWLIDOQ-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 449.56, ALogP 4.32, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): CC1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: KSGDXABZHFQDTK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.89, ALogP 4.18, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1
InChIKey: LEOPPMHUMJRAHV-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 362.39, ALogP 2.15, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIKey: NGNNGLRXLWDTDH-KBXCAEBGSA-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 346.38, ALogP 1.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCCc2ccccc2)n(C)c1=O
InChIKey: SCQNNOQXJWPOTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.24, ALogP 1.83, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: PUJUCKUAEKEREH-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 347.4, ALogP 2.46, HBA 6, HBD 2, PSA 97.39, QED 0.78
Compound (SMILES): NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1
InChIKey: JEUOZRHTLUPANV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.28, ALogP 3.86, HBA 5, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: KRRDZJHKXIGFFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.57, ALogP 1.65, HBA 5, HBD 1, PSA 103.86, QED 0.72
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1
InChIKey: LBQUDZOYACZYJV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.87, ALogP 2.81, HBA 6, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)Nc2cccs2)c1
InChIKey: TZJDXYAPOCJVKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 3.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)N(C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2)C(C)C
InChIKey: AMWOJIJWPXQCFJ-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 363.44, ALogP 2.13, HBA 8, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): CCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: JFFQPYAEEVGZGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 3.17, HBA 6, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIKey: KECMZASBKJCDSY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 260.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.35, ALogP 4.24, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: PWKQDVVKYZCFLE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 0, PSA 74.18, QED 0.55
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: YVQULGCTJAIVKM-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.52, ALogP 4.92, HBA 3, HBD 1, PSA 54.34, QED 0.62
Compound (SMILES): CCOc1cccc(OCCNC2CCCC2)c1.O=C(O)C(=O)O
InChIKey: FONLSCVPGZJYBP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.35, ALogP 3, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1c(O)n(-c2ccc(F)cc2)c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc1=O
InChIKey: JFSYWNJNKGRFON-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 461.52, ALogP 4.37, HBA 6, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(NCc1ccco1)c1ccc(C(=O)NCc2ccco2)s1
InChIKey: BAUSLVZPMPHTHQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.36, ALogP 2.79, HBA 5, HBD 2, PSA 84.48, QED 0.73
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1
InChIKey: YNWANGCBWPKHPC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.65, ALogP 3.73, HBA 7, HBD 0, PSA 70.39, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC
InChIKey: BWGHWNYEJUPTPC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.46, ALogP 3.62, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SWAZLLQZWWMZFL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.43, ALogP 2.45, HBA 5, HBD 1, PSA 78.41, QED 0.67
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1Cl
InChIKey: LQLPPASEHIZDHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.44, ALogP 6.19, HBA 5, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIKey: DLLZXWNMQDZIII-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 5.8, HBA 3, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: DCAJGYFTQKWZBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.34, ALogP 1.82, HBA 6, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: XVFXRRBPBDCTPH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.35, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC
InChIKey: HFEMNXBPKYRZJR-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 432.54, ALogP 3.45, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1ccccn1)Cc1ccccc1Cl
InChIKey: LRDUMMRCSWWHSH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.93, ALogP 5.66, HBA 2, HBD 1, PSA 28.49, QED 0.35
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCCC2)n1
InChIKey: AZAOVFIBBQKZDL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 201.27, ALogP 2.17, HBA 3, HBD 0, PSA 39.92, QED 0.7
Compound (SMILES): CC(Sc1nc(-c2ccccc2)nc2c1COC(C)(C)C2)C(=O)N1CCOCC1
InChIKey: LDIMZXXJCUAZKH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.54, ALogP 3.33, HBA 6, HBD 0, PSA 64.55, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C.O=CO
InChIKey: IXMAJQHNPSDSAQ-SZIOFJSKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)oc2c1
InChIKey: LONQWRKAVJOLJU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.85, ALogP 5.48, HBA 5, HBD 1, PSA 73.59, QED 0.47
Compound (SMILES): O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccccn1
InChIKey: JZCCIQVTVRFHIS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.38, ALogP 4.7, HBA 3, HBD 0, PSA 50.27, QED 0.49
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1)NCC1CCCO1
InChIKey: UNWCYWRBSBSXGG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.54, ALogP 2.95, HBA 8, HBD 1, PSA 125.47, QED 0.28
Compound (SMILES): CCN(CC)c1ccc2c(c1)CCCN2.Cl
InChIKey: UAQLQJUTBWGJBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.32, ALogP 2.89, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1Br)c1ccccc1
InChIKey: SCFODPXEYDUTGB-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CN1C(=O)C2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccccc1
InChIKey: QLIULDQFCJBSBF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.97, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c1
InChIKey: SZEAPMQKQDLLFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIKey: QOMSPJQOCKHRIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.51, ALogP 3.91, HBA 4, HBD 2, PSA 99.34, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1
InChIKey: IJWXSKWIASJQNF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.48, ALogP 4, HBA 6, HBD 0, PSA 66.63, QED 0.47
Compound (SMILES): CCOC(=O)c1oc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: GVONFQICPIJSDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 2.44, HBA 6, HBD 1, PSA 87.58, QED 0.85
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)N1CCCC1
InChIKey: GBTPWXIMDOZOMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.94, ALogP 4.23, HBA 5, HBD 1, PSA 70.99, QED 0.38
Compound (SMILES): Cc1cc(C)cc(N2CC(c3nc(-c4ccccc4C)no3)CC2=O)c1
InChIKey: JCEORFYGCXZTKF-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 347.42, ALogP 4.18, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2)cc1
InChIKey: LQOQXDPQVORXGJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FOMKGMQOOYENGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.34, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1
InChIKey: BXMRXVKGPLBXLZ-BHVANESWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 843.09, ALogP 1.58, HBA 17, HBD 4, PSA 220.47, QED 0.06
Compound (SMILES): CCc1cccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)c1
InChIKey: BDQJVUIQYASUDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.38, ALogP 3.11, HBA 4, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1
InChIKey: JEEWRTJYBDZVBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 3.19, HBA 3, HBD 2, PSA 66.4, QED 0.91