lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)C2c1cccs1
InChIKey: ZFZFZUKJOKYBCA-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 376.49, ALogP 4.08, HBA 6, HBD 1, PSA 83.01, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O
InChIKey: DKMHIIJWMGGBBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.31, ALogP 0.65, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1
InChIKey: LHAWORWCGQPPAT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP 3.24, HBA 5, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(Cl)c1OC
InChIKey: ITMDGEBVQLJRMR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.86, ALogP 4.88, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIKey: MYPACKVXASKRSK-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 393.87, ALogP 3.6, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)O)o1
InChIKey: GPQVZJWVWUMJEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.3, ALogP 2.29, HBA 4, HBD 1, PSA 82.73, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)cc1
InChIKey: DWMDSMRCSHPGSU-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 373.45, ALogP 1.6, HBA 4, HBD 0, PSA 62.32, QED 0.8
Compound (SMILES): Cc1cccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)c1
InChIKey: LZKWKNUVIIOLJU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.28, ALogP 4.08, HBA 5, HBD 2, PSA 68.76, QED 0.7
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIKey: SJGPTRDNBRAKDG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 1.41, HBA 7, HBD 1, PSA 94.9, QED 0.85
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc(OC)c1
InChIKey: VQJJKDMFGIFZRZ-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 444.56, ALogP 5.57, HBA 5, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC
InChIKey: NTACZPMTJWZPSD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.42, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): c1coc(CN2CNc3nc4ccccc4n3C2)c1
InChIKey: HTINLMSMKJKWKV-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 254.29, ALogP 2.47, HBA 5, HBD 1, PSA 46.23, QED 0.76
Compound (SMILES): COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: JBCHBLJEPNNTPM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.48, ALogP 3.36, HBA 8, HBD 0, PSA 74.2, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(F)c4)CC3)CC2)cc1
InChIKey: MJZPAEAHIFSCDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCc1ccccc1-2
InChIKey: MHHKIZQIOJHGEG-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 411.91, ALogP 5.6, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CC(c1ccon1)N(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1
InChIKey: IVJYTGUUECLEPW-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 416.48, ALogP 4.47, HBA 6, HBD 0, PSA 85.26, QED 0.42
Compound (SMILES): COC(=O)CSc1nnc(COc2cccc3ccccc23)o1
InChIKey: UGNXIZQYHCIPJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 3.07, HBA 7, HBD 0, PSA 74.45, QED 0.51
Compound (SMILES): CC(=O)c1ccc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: QTWITAAHGCXTHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.38, ALogP 3.43, HBA 5, HBD 1, PSA 56.03, QED 0.75
Compound (SMILES): Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2
InChIKey: MQHLQSXZVSDXGU-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 358.23, ALogP -0.19, HBA 6, HBD 3, PSA 126.2, QED 0.69
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: WLPHFAWNPAPAMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.37, ALogP 1.22, HBA 7, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): CN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIKey: ZHAAYMOGVCKEQM-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.36, ALogP 2.47, HBA 5, HBD 0, PSA 56.3, QED 0.87
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NC1CCCCC1
InChIKey: HJOAABQJHJSFSN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 4.95, HBA 5, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1
InChIKey: STQRJOLELXIVSE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 5.09, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: KWHSTITUMRLUJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.97, ALogP 2.91, HBA 6, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): S=C(c1ccc(OCc2ccccc2)cc1)N1CCCC1
InChIKey: QQULTBOGDLMZGK-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 297.42, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1
InChIKey: PYRDHQIOPNWOIE-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 433.3, ALogP 3.29, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCCO)c1
InChIKey: KBJGIEKHSRUINA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.45, ALogP 4.33, HBA 5, HBD 1, PSA 47.92, QED 0.68
Compound (SMILES): c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1
InChIKey: IQPZUFWBHXUWBN-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 312.39, ALogP 4.26, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCC1
InChIKey: RFDQPRSWHHIYPB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.58, ALogP 3.03, HBA 6, HBD 0, PSA 89.34, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc3C2)c(OC)c1
InChIKey: VYHFJAUPUOWDHI-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.37, ALogP 3.29, HBA 3, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nccn2C)nc1C
InChIKey: MUNBMLLEXSYQRZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.43, ALogP 2.09, HBA 8, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc3nccnc3c2)n1
InChIKey: OIUCYBOEOOSATB-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 312.4, ALogP 3.64, HBA 5, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): O=C1CC(Sc2ncccc2C(=O)O)C(=O)N1
InChIKey: ZQEHVTSYKKEULQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.25, ALogP 0.29, HBA 5, HBD 2, PSA 96.36, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)c2ccccc2C1=O
InChIKey: GECBRYOXGAPTBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.28, ALogP 1.56, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(COc2ccccc2)cc1
InChIKey: RRWXLRNHKQVOSZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.35, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COc1ccc(C2N(c3ccccc3)C(=O)C2(F)F)cc1OC
InChIKey: LCELUMWCPIMRDF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.31, ALogP 3.43, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1OC
InChIKey: BKQCVAYICJIEKI-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 406.44, ALogP 3.6, HBA 8, HBD 1, PSA 132.14, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: XPUZMHHMBHAQDP-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 402.52, ALogP 3.82, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccccc2)cc1
InChIKey: VAAUTKOGNVLRTH-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.56, ALogP 5.74, HBA 2, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NCCN(C)C)c(C)c1
InChIKey: NEYKIQGSEQXLLS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 220.32, ALogP 1.59, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCOC(=O)NC(=O)C(=CNc1ccc(C)cc1)C(=O)NC(=O)OCC
InChIKey: QVHSZVBCDFTMES-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.37, ALogP 1.84, HBA 7, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): Fc1cccc(C2CCCCN2Cc2nc(C3CC3)no2)c1
InChIKey: LCPUFJWGLUNZDO-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 301.37, ALogP 3.81, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1
InChIKey: NWNFOKUQNLSYDM-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 314.36, ALogP 2.15, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: FEYQUAUVLDTFOY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.41, ALogP 1.99, HBA 6, HBD 3, PSA 135.79, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIKey: QHVUJDQFWAVOOU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.44, ALogP 2.38, HBA 7, HBD 3, PSA 124.16, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VNQDZLNPSSQAHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 4.12, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(N(C)C)nc(N(C)C)n1
InChIKey: QWRKHNIMMKWFED-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 224.27, ALogP -0.04, HBA 6, HBD 1, PSA 74.25, QED 0.78
Compound (SMILES): C=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1
InChIKey: JBGGSCIGZQKMET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.47, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1
InChIKey: UODXUDLOVSMZEQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.55, ALogP 4.07, HBA 11, HBD 2, PSA 158.47, QED 0.25
Compound (SMILES): COC(=O)C1CSc2nc(O)sc2C1c1ccc(OC)c(OC)c1
InChIKey: MTNHKYDMODWZOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 2.89, HBA 8, HBD 1, PSA 77.88, QED 0.83
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
InChIKey: PBGMONRFPQNYDY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.4, ALogP 1.01, HBA 6, HBD 1, PSA 90.17, QED 0.9
Compound (SMILES): Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl
InChIKey: LHJFPOXAUPTDKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.16, ALogP 3.41, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F
InChIKey: UCAGFGNKPLAKJD-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 371.29, ALogP 3.59, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1
InChIKey: LBLOJANXTVKNIY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.93, ALogP 5.14, HBA 5, HBD 1, PSA 57.05, QED 0.66
Compound (SMILES): [O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1
InChIKey: SZSQCHUSFQKHOD-OQLLNIDSSA-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 277.12, ALogP 3.11, HBA 2, HBD 0, PSA 38.96, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CCN(CC)CC2)c(C(=O)OCC)c1C
InChIKey: KIXWJXQGZKHFMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.55, ALogP 2.38, HBA 8, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CN1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: NWWQQIRLVSPCSS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.49, ALogP 2.86, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIKey: RVUYFYNIENPZIO-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 338.41, ALogP 3.78, HBA 4, HBD 1, PSA 64.24, QED 0.72
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(-c5ccccc5OC)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: GMIIGYPYJWLDKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.51, ALogP 5.9, HBA 8, HBD 0, PSA 83.91, QED 0.29
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(-c2ccccc2)c1=O
InChIKey: DQKKCWSSLPAIAV-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 336.4, ALogP 1.24, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2S)c(OC)c1
InChIKey: PRXYEBPSTONXNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.39, ALogP 3.85, HBA 5, HBD 1, PSA 36.28, QED 0.74
Compound (SMILES): Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)c2ccccc21
InChIKey: JCRUNEMYOKOKDJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 4, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O
InChIKey: MWLLPWDTZSMLHN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 465.51, ALogP 3.74, HBA 4, HBD 2, PSA 99.34, QED 0.45
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3c2=O)cc1
InChIKey: AZCLJVHXQPITCS-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 498.58, ALogP 3.73, HBA 7, HBD 0, PSA 76.9, QED 0.4
Compound (SMILES): CCOCCCNC(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIKey: IZIZXNHWKTWMMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.39, ALogP 1.98, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): CCCCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCCC)C(=O)C2C31
InChIKey: CQTGTFWTWVGWGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.48, ALogP 1.85, HBA 4, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CCOc1ccc(F)cc1
InChIKey: CRZWLCACFNDRAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.38, ALogP 2.85, HBA 3, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1
InChIKey: NNLXUOHCCNJYIT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.34, ALogP 3.8, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1
InChIKey: GXHCYLBSTKBISE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 1.24, HBA 8, HBD 0, PSA 80.68, QED 0.55
Compound (SMILES): CCC12CN(C(=O)c3ccc(OC)cc3)CC(CC)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O
InChIKey: QHOUPFHXJUWWDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.56, ALogP 3.68, HBA 5, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): COc1ccc(CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c(OC)c1
InChIKey: SRFBZBAXEYTQMZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.46, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)c1
InChIKey: OCSWRTNGWASDQL-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 433.35, ALogP 2.46, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1
InChIKey: MKTGXEHXRMZICT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.47, ALogP 5.09, HBA 3, HBD 2, PSA 86.29, QED 0.47
Compound (SMILES): Cc1cccc(CC2SC(Nc3ccccn3)=NC2=O)c1
InChIKey: WWUGFEQZEJQMEN-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 297.38, ALogP 3.04, HBA 4, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4sccc4C)c3c2N)c1
InChIKey: KDVSTWWGKYTXBI-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 556.71, ALogP 7.35, HBA 7, HBD 3, PSA 106.34, QED 0.2
Compound (SMILES): O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccc(F)cc1
InChIKey: BMAHCCANEXGLGB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.91, ALogP 6.45, HBA 3, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): COc1ccc(C2/C=C\CN(Cc3ccccc3)C(C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: FZJPBLUXGQUAOK-TWGQIWQCSA-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 444.55, ALogP 5.36, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): NCCNc1ncnc2ccc(Cl)cc12
InChIKey: HYMRIWWOGDIJHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.68, ALogP 1.65, HBA 4, HBD 2, PSA 63.83, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: GSJUUPQLRIDLIX-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 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): COc1ccc(NC2=CC(c3ccc(OC)c(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: WJZOKOUQLAGZTP-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 446.5, ALogP 4.8, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)Nc1nccs1
InChIKey: VGDLUEGDBRKNKL-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 303.41, ALogP 3.66, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: HBRNHWFXLRFTDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.56, ALogP 2.46, HBA 7, HBD 1, PSA 113.22, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1Oc1nccc(N(C)C)c1C#N
InChIKey: XEJVOVDZHOXUAT-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 287.75, ALogP 3.77, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1
InChIKey: BZKFDPXZEDASMT-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 411.52, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3
InChIKey: KALVAYLDEONZIZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.58, ALogP 4.09, HBA 7, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCc1ccc2c(c1)OCO2
InChIKey: GEMUQRGRXILOHI-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 432.48, ALogP 3.71, HBA 6, HBD 1, PSA 86.75, QED 0.49
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1
InChIKey: XGGUGBDPKPNNFT-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 421.55, ALogP 4.53, HBA 8, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2ccc(Cl)cc2)N2CCCCC2)cc1
InChIKey: CXFJGKOXAWBBHM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.92, ALogP 4.7, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(CSc2ccccn2)cc1
InChIKey: IFMSZWZZIGZAKQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.29, ALogP 4.39, HBA 2, HBD 0, PSA 12.89, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN(C)CCC3CCCCO3)n2)cc1
InChIKey: LXOPSGVTZNUZJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 2.91, HBA 7, HBD 0, PSA 77.69, QED 0.7
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc2c(c1)OCO2
InChIKey: KDQGSOCWIUYTNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.8, ALogP 3.86, HBA 7, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)C
InChIKey: AVUBZFRBLCZZPY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 502.61, ALogP 4, HBA 7, HBD 2, PSA 123, QED 0.45
Compound (SMILES): COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIKey: CFXRYLUCMISZTF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 3.94, HBA 5, HBD 2, PSA 59.31, QED 0.75