lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CSC(CCc2ccccc2)N1
InChIKey: OFMACPNNROAUSV-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 237.32, ALogP 1.73, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)N2CCc3ccccc32)cc1
InChIKey: HNQAMJPNGVKODD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.4, ALogP 3.68, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1OC
InChIKey: DNTZOWPFAIEOAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.94, ALogP 5.82, HBA 5, HBD 1, PSA 60.45, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: RDOUWSBVPKUHGD-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 471.54, ALogP 2.87, HBA 7, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1
InChIKey: WRBUDWDUKVSBNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.41, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CC(CCCC(C)(C)O)NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: GMDKSMQBBACPJY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.56, ALogP 3.53, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NZZKHBAIOKVFPR-QGOAFFKASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.49, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: QRHAHDRSXMWKPA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.5, ALogP 4.32, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1
InChIKey: VGXQLRPRTMNFJL-FQEVSTJZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.45, ALogP 3.23, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1
InChIKey: OJCNLBWMVLAYRR-HAGWKEGXSA-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 427.5, ALogP 0.65, HBA 7, HBD 4, PSA 110.46, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3
InChIKey: ROCYUXASGCDEKB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.56, ALogP 4.7, HBA 6, HBD 2, PSA 80.48, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)o3)c2)cc1
InChIKey: CIZDNKXSULGGJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.32, ALogP 2.93, HBA 6, HBD 3, PSA 126.74, QED 0.45
Compound (SMILES): COCCCNC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2
InChIKey: HHGGNKDDWPOEGR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 3.04, HBA 6, HBD 1, PSA 87, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BZEQKGPLESLWSU-IQGXZWDMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 657.76, ALogP 4.35, HBA 7, HBD 0, PSA 105.99, QED 0.26
Compound (SMILES): Br.CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.O
InChIKey: NNMVLXXREKXRBD-QCUBGVIVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
InChIKey: BYIUTBBPZFVDJL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1ccccn1
InChIKey: WPCGHEHQWKUEHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.39, ALogP 1.9, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1
InChIKey: TUSOBNUCXBKNQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 2.42, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)Cc1ccccc1
InChIKey: USVKTOQVEQJTNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.37, ALogP 1.04, HBA 10, HBD 1, PSA 125.19, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)s1
InChIKey: NVPFPKQDZLJHCH-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 467.57, ALogP 1.88, HBA 7, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: GTCNFIYRHSJUQB-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 423.43, ALogP 2, HBA 8, HBD 0, PSA 97.74, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FIGJPPPBXJXISW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.41, ALogP 1.62, HBA 6, HBD 3, PSA 122.6, QED 0.4
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN(CC)CC)C(=O)NC3CCCCC3)cc2c1
InChIKey: CWZHTOZIXFJCPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.61, ALogP 4.69, HBA 4, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC
InChIKey: TUALTBBNKOKQIN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.58, ALogP 2.72, HBA 8, HBD 1, PSA 107.81, QED 0.44
Compound (SMILES): CC(C)n1c(SC2CCOC2=O)nc2ccccc21
InChIKey: ZQFHMDYMDJKKLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.36, ALogP 3.02, HBA 5, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: XNQVXFFWWFFRDV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.47, ALogP 2.95, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CCOC(=O)c1c(C)c(C)n(Cc2ccc(OC)c(OC)c2)c1C
InChIKey: GVBBFHWECSZWLR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.41, ALogP 3.66, HBA 5, HBD 0, PSA 49.69, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: DYQPUQRBHVGFNB-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 359.39, ALogP 3.44, HBA 6, HBD 1, PSA 81.41, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O
InChIKey: NHWRTLRYGLPIGJ-WDZFZDKYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.26, ALogP 1.94, HBA 6, HBD 0, PSA 74.19, QED 0.48
Compound (SMILES): CN1CCN(C(=O)C(N)Cc2ccccc2)CC1
InChIKey: RWTLIEHGUJVESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.34, ALogP 0.33, HBA 3, HBD 1, PSA 49.57, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12
InChIKey: ZXXDKMMETGPUSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.3, ALogP 1.39, HBA 8, HBD 0, PSA 104.29, QED 0.53
Compound (SMILES): O=C(Nc1cccn2ncnc12)c1cccc(C(F)(F)F)c1
InChIKey: KDRIIIKIBMSCMM-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 306.25, ALogP 3, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: FXSPDOUCUXSMCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.42, ALogP 1.99, HBA 6, HBD 1, PSA 118.05, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: GJYBDSUBCSNSCQ-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 367.45, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21
InChIKey: VZYFQOIINYECGT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.34, ALogP 1.65, HBA 6, HBD 1, PSA 97.05, QED 0.63
Compound (SMILES): Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)nn12
InChIKey: SZLADEYLCZPWAO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.4, ALogP 3.18, HBA 6, HBD 1, PSA 89.25, QED 0.57
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccco1
InChIKey: PNBZKYDGPJZLDH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.27, HBA 8, HBD 0, PSA 72.87, QED 0.45
Compound (SMILES): CCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: MYACCQSIUQFGFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.47, ALogP 2.18, HBA 6, HBD 2, PSA 102.42, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: XCZPUTHBWBNNIL-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 416.46, ALogP 3.07, HBA 8, HBD 1, PSA 107.73, QED 0.47
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)N(C)C1=S
InChIKey: QPDQBBHIWIIBOP-WJDWOHSUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.42, ALogP 3.43, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HZITZKDYVZAMLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 3.55, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: WBLFHWXWXNSAHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 4.71, HBA 4, HBD 1, PSA 55.13, QED 0.55
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccco1
InChIKey: RQZDXANBAOIMKD-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 306.39, ALogP 2.14, HBA 5, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1Br
InChIKey: YFPAMSLHQBZVLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.36, ALogP 4.08, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccccc1
InChIKey: SKYWRIUZQXTRGB-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 303.41, ALogP 3.41, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIKey: XZGWRSCGNNAMQH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.59, ALogP 3.34, HBA 9, HBD 0, PSA 119.67, QED 0.27
Compound (SMILES): CCN1C(=O)C2(C(C#N)=C(N)Oc3[nH]nc(COC)c32)c2ccccc21
InChIKey: FJRMTJLFHXLZPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.37, ALogP 1.29, HBA 6, HBD 2, PSA 117.26, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C
InChIKey: LIFYMRLKGFHAIM-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 389.4, ALogP 3.7, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1cc(C)cc(-c2cc3c(c(-c4c(O)c(-c5cc(C)cc(C)c5)cc5c4CCCC5)c2O)CCCC3)c1
InChIKey: RSHMDLJRFPHHRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.7, ALogP 9.09, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): CCc1cc2c(SCC(=O)c3cccs3)ncnc2s1
InChIKey: FYACVTKOHSCYNY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.46, ALogP 4.29, HBA 6, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4
InChIKey: VOTMZYIMJUXJCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.57, ALogP 2.31, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Cl.OCCN1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: UAYFNRVVLARMRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.44, ALogP 2.34, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: SSOBTHGPSUDJKP-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 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIKey: DRKDSRUAKICHHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.45, ALogP -0.24, HBA 8, HBD 3, PSA 152.67, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccccc1
InChIKey: HHGORLDOGRMFEH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.44, ALogP 2.4, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)CCS2
InChIKey: ZNDLTGRPYWWGKC-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 495.07, ALogP 2.85, HBA 6, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C.[I-]
InChIKey: QFEQOHZHCPRNTR-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 246.37, ALogP 3.85, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O
InChIKey: KKUHGIRBJQHDOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 2.91, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC
InChIKey: CVNCBFNKRVRPCC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.84, ALogP 2.63, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COCC1CCCN(Cc2c[nH]nc2-c2cc3ccccc3o2)C1
InChIKey: FTECPQPNOZGHIP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.41, ALogP 3.68, HBA 4, HBD 1, PSA 54.29, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(C/C=C/c2ccccc2)C1
InChIKey: YOKBPLZKZAGVRJ-YRNVUSSQSA-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 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIKey: OYBPNKPXXAKELN-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 486.64, ALogP 4.58, HBA 9, HBD 0, PSA 73.27, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)N4CCN(c5ccccc5)CC4)sc3c2c1
InChIKey: GVGXPYMQGSPIQA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.51, ALogP 4.01, HBA 4, HBD 1, PSA 56.41, QED 0.55
Compound (SMILES): O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)SC2C1
InChIKey: DEVCPJJPBHURQL-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 428.91, ALogP 3.89, HBA 5, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): COc1cc(-c2ccccc2)nc(N)n1
InChIKey: NVXGRADJIFIBIO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 201.23, ALogP 1.73, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)CO2
InChIKey: OKLYYVYKEXSXIP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.5, ALogP 1.15, HBA 6, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): COCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIKey: WHEZABRAPZXZKL-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 377.47, ALogP 1.43, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: MGNMAHHEAVTQLK-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 485.4, ALogP 4.23, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Oc1ccc(CCc2ccccc2F)c2cccnc12
InChIKey: NCBLZYJMQIHFKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12893 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.3, ALogP 3.86, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(CC(=O)Nc2ccc(C(C)C)cc2)nn1
InChIKey: MMGPXYCIISKSDA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.36, ALogP 2.22, HBA 6, HBD 1, PSA 86.11, QED 0.83
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OCC
InChIKey: RMSYWAHYSPWIEV-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 3.76, HBA 7, HBD 2, PSA 119.76, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12
InChIKey: LOQUVEWCPHKFJK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.32, ALogP 3.94, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): NC(=NS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: LJKWNYJRAZCTOO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.31, ALogP 1.69, HBA 4, HBD 1, PSA 115.66, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1Cl
InChIKey: JFPHITMSFIFPPS-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.89, ALogP 4.85, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: KQHCYSPQLCJYQP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.33, ALogP 3.54, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl
InChIKey: AEKQGQZMSUKLFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.82, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(OC)c4)cc3)CC2)cc1
InChIKey: KGDRHPOODDYWJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.6, ALogP 3.14, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(Cc2cccc(Br)c2)c1=O
InChIKey: CNESTORWFZPVOM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.35, ALogP 5.14, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)CCn2cnc3ccccc3c2=O)c1
InChIKey: ZBJFCVFICZUYIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 2.11, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: APEMDYGKQCPWOU-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 510.66, ALogP 5.3, HBA 6, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): S=C(NCc1ccccc1)N1CCn2cccc2C1c1cccnc1
InChIKey: YOAIBBLBNWRYDS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.48, ALogP 3.36, HBA 3, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)c1
InChIKey: YUVIOVYVCDREKO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.5, ALogP 3.69, HBA 5, HBD 1, PSA 76.38, QED 0.67
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)c(OC)c3)C(=O)N=C2S1
InChIKey: GCCTWLSZRYSUPR-KXYLLZDBSA-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 521.6, ALogP 4.53, HBA 8, HBD 2, PSA 125.67, QED 0.35
Compound (SMILES): CN(CCc1ccccc1)Cc1nc(-c2cnccn2)no1
InChIKey: NHIFBZSNGDVVJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.35, ALogP 2.2, HBA 6, HBD 0, PSA 67.94, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc3cccc[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1.[Cl-]
InChIKey: NBGNRXUEZTUTCT-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.36, ALogP 4.58, HBA 4, HBD 0, PSA 90.38, QED 0.3
Compound (SMILES): COc1ccccc1C1CC(=O)Oc2cc(C)c(Cl)c(C)c21
InChIKey: UQPGBARLIPEHCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.78, ALogP 4.41, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: ZYJBLSZUDQLMBN-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 378.26, ALogP 4.87, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(O)CCCC1=N2
InChIKey: WBPXHPJYPAAUDP-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 344.42, ALogP 4.2, HBA 6, HBD 1, PSA 63.3, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: CXSYFYVLPDKUFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 4.91, HBA 4, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): CCCCn1c(-c2ccc(F)c(F)c2)nc2cc3nc(O)c(C(C)C)nc3cc21
InChIKey: GHQQXDMGLDCFJQ-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 396.44, ALogP 5.55, HBA 5, HBD 1, PSA 63.83, QED 0.48