lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1
InChIKey: OIVHYHWKCXXORS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.68, ALogP 4.13, HBA 5, HBD 0, PSA 48.01, QED 0.59
Compound (SMILES): COc1cccc(C(=O)COc2ccccc2-c2ccccc2)c1
InChIKey: UWPKMSMHYYLLOU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.37, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: PXSDUWTWRSPGGV-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 304.3, ALogP 0.93, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCN1CCN(C)CC1
InChIKey: USCBOSAVCVJKNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.81, ALogP 2.22, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCN1CCN(c2ncnc3sc(C(=O)Nc4ccccc4F)c(C)c23)CC1
InChIKey: JENCGGVADXITAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.5, ALogP 3.53, HBA 6, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): Nc1nc(SCCO)nc(O)c1NC(=O)c1ccccc1F
InChIKey: OJGPADVCWOGJQN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 324.34, ALogP 1.24, HBA 7, HBD 4, PSA 121.36, QED 0.48
Compound (SMILES): CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: CLBSDZOLSHXGAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.56, ALogP 2.78, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12
InChIKey: PZPZFXXVYBRXHE-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 317.37, ALogP 2.92, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccc(Br)cc1
InChIKey: UCPJGMODPVBPGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 509.4, ALogP 4.36, HBA 7, HBD 0, PSA 71.05, QED 0.37
Compound (SMILES): Brc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: QGNJGCSZPBNCIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.3, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: KTVYNRVBDRUNGG-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 376.43, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=NC2CCCCC2)c1
InChIKey: IJDAFHGXEAPJLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.58, ALogP 4.06, HBA 3, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: OEISNFGIZAKQLX-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 376.45, ALogP 2.34, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(CSCc1ccccc1Cl)NN1C(=O)c2ccccc2C1=O
InChIKey: APOQTMBYXYXQGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.82, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): C=COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: LQOSUUDRLCQOFK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 1.62, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1
InChIKey: IKMDIJVCWXJXNI-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 303.33, ALogP 2.9, HBA 6, HBD 0, PSA 98.42, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)/C=C/c1ccc(OC)cc1)c1ccccc1
InChIKey: PHPIHWTXCCRADC-DTQAZKPQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.42, ALogP 4.79, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCc1ccc(OCc2cnc(Cl)s2)cc1
InChIKey: DSTJJGSFKGPALU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.75, ALogP 3.94, HBA 3, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): Cc1cc2ncn(C(=O)c3ccc4c(c3)OCO4)c2cc1C
InChIKey: GCAOJSYUHIWDPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 3.07, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)c(Cl)c1)c1ccc[nH]1
InChIKey: MUXIHWSKWVKXKA-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 253.66, ALogP 3.07, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)cc1C
InChIKey: IJJDPEBFSAZQOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1ccncc1
InChIKey: GYHJQLOQTQUOHY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.31, ALogP 2.2, HBA 5, HBD 1, PSA 43.6, QED 0.65
Compound (SMILES): O=C1NC2NC(=O)N([N+](=O)[O-])C2N1
InChIKey: JKHUCXGVGAGENO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.12, ALogP -1.83, HBA 4, HBD 3, PSA 116.61, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1
InChIKey: FUAPQTIQMIGVKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.5, ALogP 3.22, HBA 9, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NCc1ccccc1
InChIKey: LEJSXENWXKNEKG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.43, ALogP 2.94, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O
InChIKey: WEMVZPSYYDHUHT-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 418.52, ALogP 4.68, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCCc2ccccc21
InChIKey: FCEDSBXAVBZZTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.38, ALogP 1.94, HBA 5, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CNc2ccc(C)cc2C)cc1
InChIKey: VEJDHGZTEKZGOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.34, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCN=C(S)N1CCC(n2cnc3ccccc32)CC1
InChIKey: XCYKMJSLPINMKN-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 302.45, ALogP 3.37, HBA 3, HBD 1, PSA 33.42, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)OCCNC(=O)c1cccc(Cl)c1
InChIKey: ZTFKKPBCYSTZED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.76, ALogP 3.32, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1nncs1)C1CC(=O)N(CCc2ccc(F)cc2)C1
InChIKey: JSRHKSJKDVAULP-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 334.38, ALogP 1.71, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): Cc1noc(C)c1Cc1c(Cl)cccc1Cl
InChIKey: VGNJLSIZHGSJOS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.13, ALogP 4.19, HBA 2, HBD 0, PSA 26.03, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: XEWKGIAOIHGTEA-VIYPNLCUSA-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 560.65, ALogP 5.36, HBA 7, HBD 2, PSA 112.19, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WZKQMGQZLODSNQ-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 402.52, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Fc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: GGSLTSZYFQFSOE-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 261.33, ALogP 3.12, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1
InChIKey: SMFBKQJAWVCWTP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.55, ALogP 3.8, HBA 8, HBD 1, PSA 98.58, QED 0.4
Compound (SMILES): CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: YJFXFXGJPWCQFN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.42, ALogP 2.45, HBA 5, HBD 1, PSA 100.63, QED 0.86
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: CXHHRNUNYSGLMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.51, ALogP 3.28, HBA 5, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): Cc1cccc2c3c([nH]c12)C(=O)CC(C)(C)S3
InChIKey: OFUVWSAHCAVDLR-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 245.35, ALogP 3.93, HBA 2, HBD 1, PSA 32.86, QED 0.76
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccc(F)cc1
InChIKey: QAZGOWBHQPVGQC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.37, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2CCN(C(C)c2ccccc2)C1
InChIKey: NAMFTTPTHIIQRM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.42, ALogP 3.57, HBA 4, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cn1c(C(=O)NC2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: SNUABWFEUMGPLN-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 351.45, ALogP 3.48, HBA 4, HBD 1, PSA 56.03, QED 0.72
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2ccc(C)cc2Cl)o1
InChIKey: QUIXMYIKMXDKJF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.98, ALogP 5.76, HBA 3, HBD 2, PSA 40.77, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1
InChIKey: XEVHJCSSYCATMY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 417.52, ALogP 2.43, HBA 7, HBD 1, PSA 105.15, QED 0.7
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1C(=O)O
InChIKey: XNEFWSFWNJXULJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.13, ALogP 3.49, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CN(Cc1ccc(Br)cc1)CC(O)COc1cccc(Br)c1
InChIKey: ANGVEPFEISKGIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.15, ALogP 4.08, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCCCC1
InChIKey: LPHCCCSHUAKEGQ-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 275.35, ALogP 1.54, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: JMHGMQDTOZQGRO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIKey: ITBGTMPZNYGHRH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.43, ALogP 3.03, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(CCSc1ccccc1)NC1CCCC1
InChIKey: XTMPCNRNWDDESY-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 249.38, ALogP 3.23, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3)c2N)cc1
InChIKey: POGUYSKSOSLJOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.41, ALogP 3.03, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1C
InChIKey: ONBRUYQYRUKOLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NN1CCN(C)CC1
InChIKey: ZIXCSXWHDZZOOO-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 282.77, ALogP 1.93, HBA 3, HBD 2, PSA 47.61, QED 0.87
Compound (SMILES): CCN=C(S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: QXYXJIFTKRIAAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.43, ALogP 2.75, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: DJAZMKZCTDJYCP-VQHVLOKHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.79, ALogP 4.78, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Cc1cc2cc(CN(C(=O)C3CC3)C3CCCC3)c3nnnn3c2cc1C
InChIKey: YFAKSUCPWZBBNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.47, ALogP 3.58, HBA 5, HBD 0, PSA 63.39, QED 0.71
Compound (SMILES): CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(CCBr)cc1
InChIKey: CQHBCYBMQUDJCP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 397.31, ALogP 5.39, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C
InChIKey: QHMLUQXKYAZUGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 524.71, ALogP 6.58, HBA 6, HBD 1, PSA 75.71, QED 0.24
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: NRPXFILPPVNPTR-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 3.74, HBA 7, HBD 2, PSA 112.47, QED 0.78
Compound (SMILES): CCOc1ccccc1-c1cc(-c2nnc(S)n2CC)c2ccccc2n1
InChIKey: OSRYPIOEJGZMAE-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 376.49, ALogP 4.87, HBA 6, HBD 1, PSA 52.83, QED 0.51
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: PDLJYQTTWXXLFM-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 326.44, ALogP 2.54, HBA 6, HBD 1, PSA 79.19, QED 0.8
Compound (SMILES): OC(COC(c1ccccc1)c1ccccc1)CN1CCOCC1
InChIKey: CIEQXPVGNWIUSP-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 327.42, ALogP 2.49, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CC(C)(C)P(=O)(c1ccncc1)N1CCCC1
InChIKey: RCOYOLLLPZYRFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.3, ALogP 2.88, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1noc2c1C(c1ccc(N(C)C)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: OJTVSEDPPHPOJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.9, HBA 5, HBD 1, PSA 61.86, QED 0.84
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1CN1CCN(Cc2ccccc2)CC1
InChIKey: NVJZBSZPMXCVBY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.52, ALogP 3.64, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ZPOVNLLVNQGTJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.47, ALogP 1.44, HBA 7, HBD 3, PSA 96.64, QED 0.28
Compound (SMILES): CCN(CCO)c1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: PNOAVVDOXZYJEN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.55, ALogP 4.03, HBA 7, HBD 1, PSA 71.37, QED 0.7
Compound (SMILES): COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)c1
InChIKey: AJNYBWGJDCFVOJ-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 489.36, ALogP 4.42, HBA 5, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIKey: UXZZTFKWCVJUHQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.77, ALogP 2.85, HBA 4, HBD 2, PSA 92.7, QED 0.87
Compound (SMILES): CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1.Cl
InChIKey: MZABMNVRQHCMFC-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 315.41, ALogP 3.93, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: KHSXMAFXDHVKQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.19, ALogP 4.1, HBA 4, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nc2ccccc2s1
InChIKey: LIEBNEQNPMWFSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.92, ALogP 3.96, HBA 7, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(OCC(O)Cn2c(C)nc3ccccc32)c1
InChIKey: DKYJTKHSEXXRHB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.74, HBA 5, HBD 2, PSA 76.38, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1
InChIKey: JXLVHCHNPQWTAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 339.36, ALogP 2.08, HBA 7, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): COc1ccc(-c2cnn3ccc(-c4ccccc4O)nc23)cc1OC
InChIKey: SAOSKEQDVBMJSI-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 347.37, ALogP 3.79, HBA 6, HBD 1, PSA 68.88, QED 0.61
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCCN2CCOCC2)cn1C
InChIKey: IJBJXMAFIMTSSN-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 331.39, ALogP -0.58, HBA 7, HBD 1, PSA 89.87, QED 0.7
Compound (SMILES): O=C(CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: IKIUVOLJOXHYMA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.59, ALogP 4.22, HBA 7, HBD 2, PSA 102.32, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIKey: MUKRPRXKJHYNFL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.52, ALogP 1.73, HBA 9, HBD 1, PSA 103.11, QED 0.58
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)NCCN1CCOCC1
InChIKey: HEJYDCLMVPYVQC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.36, ALogP 0.43, HBA 6, HBD 1, PSA 76.71, QED 0.84
Compound (SMILES): COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(Cl)cc2)n1
InChIKey: OINGUWIIIHDMOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.79, ALogP 4.16, HBA 7, HBD 0, PSA 79.77, QED 0.46
Compound (SMILES): CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: UQARCQFUQKJFPE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 354.5, ALogP 2.71, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(S)=NC2CCCCCCC2)c1
InChIKey: UCQCWWFGBFXAHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.46, ALogP 4.7, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C(c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1
InChIKey: FLQWKEPDMWSDAF-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 480.61, ALogP 5.04, HBA 6, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1
InChIKey: MUWSZTORMHQARQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.66, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIKey: XEMFSKXFWNHKIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1
InChIKey: SHOZXINXIKCWMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.56, ALogP 4.15, HBA 7, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): CCc1ccccc1N=C(S)NCc1cccn1C
InChIKey: KOBUAWHIPXCZAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.41, ALogP 3.29, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): COc1ccccc1C1CC(c2ccco2)=NN1S(C)(=O)=O
InChIKey: CJLYWTYGYJEARI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.37, ALogP 2.4, HBA 5, HBD 0, PSA 72.11, QED 0.87
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FYZRITFMVQVLTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.41, ALogP 2.91, HBA 8, HBD 1, PSA 112.18, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1
InChIKey: YTKSLZYLSSSLRD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 523.55, ALogP 1.43, HBA 9, HBD 1, PSA 132.3, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1OC
InChIKey: UXKJXCOZJHPVEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 2, PSA 76.66, QED 0.89