lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: JVWSQCKKVSZJIJ-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 261.31, ALogP 2.99, HBA 5, HBD 0, PSA 68.92, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1
InChIKey: FCGSWXUSHHPLBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 1.82, HBA 5, HBD 0, PSA 69.15, QED 0.62
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(F)cc2s1.Cl
InChIKey: VJKBUXSHQIMVMU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.49, ALogP 4.8, HBA 4, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): CCOc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)on2)cc1
InChIKey: TUKVDZFQAHSSHK-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 352.35, ALogP 3.9, HBA 6, HBD 2, PSA 91.07, QED 0.74
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccccc1
InChIKey: CPBAHTZRJQATEJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.27, ALogP 3.15, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CC2)n1)C1CC1
InChIKey: ZCASESWHDUPOFL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 1.78, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: QMFFURYTODMABB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.74, ALogP 5.32, HBA 7, HBD 2, PSA 106.2, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1
InChIKey: JQRDMZORPHSEIF-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 400.48, ALogP 3.66, HBA 4, HBD 1, PSA 78.19, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1
InChIKey: WOWKKRUEUYGHSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccco1
InChIKey: GVCRVIWLIVSDJW-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 293.71, ALogP 3.35, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C
InChIKey: AHZKLLCOCOJCAQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.49, ALogP 3.81, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIKey: YAPHWQFSXRJHAD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3092.45 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.71, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N
InChIKey: JHSXWROZVJCVMI-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 303.75, ALogP 2.96, HBA 5, HBD 0, PSA 67.91, QED 0.81
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: GUTHIXWGJHPZKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.51, ALogP 4.36, HBA 7, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: RZKJJJGXPVYJKY-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 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C
InChIKey: FCJRQMCRMRWABV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: LKHLGOWMYMBTMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.46, ALogP 3.71, HBA 7, HBD 1, PSA 97.8, QED 0.39
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C
InChIKey: RYYXAUPBMYZAKG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.41, ALogP 4.21, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1
InChIKey: ZTBSBZICMYTTFT-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 329.4, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CN1CCCC(OC(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: OGCTXBHSXAENPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1C
InChIKey: LGTVYVLZISBMNX-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 331.46, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1ccc(OCCSc2nnc(-c3ccncc3)n2C)cc1
InChIKey: YPFVVHZIRRLEJZ-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 326.43, ALogP 3.36, HBA 6, HBD 0, PSA 52.83, QED 0.51
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AJTGNBOPXRSPMR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.35, ALogP 2.65, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): O=C(OCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: UNEIADXOBNBOGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.9, ALogP 1.97, HBA 6, HBD 1, PSA 105.14, QED 0.55
Compound (SMILES): Cc1cc(N)n(C2CCN(C)CC2)n1
InChIKey: NNBQKNVCHRPVFE-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 194.28, ALogP 1.04, HBA 4, HBD 1, PSA 47.08, QED 0.73
Compound (SMILES): COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21
InChIKey: OBPOZRICFAECJI-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 313.35, ALogP 2.16, HBA 4, HBD 1, PSA 59, QED 0.92
Compound (SMILES): CCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: YUEOONHLUJHTHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 431.47, ALogP 2.09, HBA 7, HBD 0, PSA 107.05, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2F)cc1
InChIKey: HBIBQWZCFISHMD-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 416.47, ALogP 3.23, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)OC(C)CN2CCCCC2)cc1.Cl
InChIKey: DPANRFFGZNCUSJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.39, ALogP 3.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(OCc3ccccc3)nn2)n1
InChIKey: ONRQQTWBEMCQBF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.36, ALogP 2.05, HBA 9, HBD 2, PSA 120.96, QED 0.67
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O
InChIKey: UBECOFGYMGFXNF-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 384.46, ALogP 4.35, HBA 5, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)NC1CCCCC1
InChIKey: ZAWJFWINTRTJRS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 = 3033 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.32, ALogP 1.31, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC1CCCC(NC(=O)CSc2nnnn2C)C1C
InChIKey: ZMRNCTBRRWUBNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.4, ALogP 1.24, HBA 6, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SPNICQMLNQWDJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.56, ALogP 1.54, HBA 6, HBD 3, PSA 144.66, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NCC3CCCO3)o2)c1
InChIKey: JICIZDMBKWZYFD-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 283.33, ALogP 3.11, HBA 5, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)CCn3cncn3)C2)cc1
InChIKey: HUXLAAAMFYLARN-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 358.47, ALogP 2.51, HBA 6, HBD 0, PSA 68.09, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1
InChIKey: VVPSKCSMQYZZOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.51, ALogP 3.12, HBA 7, HBD 0, PSA 98.15, QED 0.29
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/N1CCCc2ccccc21
InChIKey: MNFWQASJLJPACM-SAPNQHFASA-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 361.4, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1
InChIKey: RCDAPEDRAMDRSP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.48, ALogP 3.07, HBA 5, HBD 0, PSA 65.07, QED 0.7
Compound (SMILES): CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: BFJMLSQDUXDYEI-TXTKFYIRSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 460.37, ALogP 4.84, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2)o1
InChIKey: PGJHCSLMLVAFSE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.87, ALogP 4.08, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COCc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: CHFVXNNLTWYPPG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.35, ALogP 0.63, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cc1cc(N)ccc1NC(=O)c1ccccc1
InChIKey: NBDOSEUNJLCDLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.28, ALogP 2.83, HBA 2, HBD 2, PSA 55.12, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)n1
InChIKey: GZXXYOGQURAPNS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 8127 nM (pChEMBL 5.090000152587891)
Descriptors: MW 351.16, ALogP 4.68, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1
InChIKey: UKXCYGBXBDHLAD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.48, ALogP 2.32, HBA 7, HBD 1, PSA 99.52, QED 0.67
Compound (SMILES): Cc1c(Cl)c(C(=O)NC2C3CC4CC(C3)CC2C4)nn1C
InChIKey: NCDCAWFRXZOHQC-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 307.83, ALogP 2.94, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Nc1ccc2c(c1)ncn2CCCn1cnc2cc(N)ccc21
InChIKey: LJQZPEGKKBNBEZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.37, ALogP 2.64, HBA 6, HBD 2, PSA 87.68, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIKey: DLGJPVGBRQIVMQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.43, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: TZUMYVUKJFQLHJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1190.47 nM (pChEMBL 5.923999786376953)
Descriptors: MW 535.69, ALogP 4.61, HBA 7, HBD 1, PSA 100.31, QED 0.2
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O
InChIKey: DRTNEMOLKLVAML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 3.52, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: FPTRIRLZNAUFJZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.39, ALogP 4.11, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: YLNHOUUJLKNPFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(OC)c1
InChIKey: UJTKPRROZALPSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 2, PSA 86.47, QED 0.89
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccncc3)CC2CCO)o1
InChIKey: UCTXCMVBDKEYNC-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 315.42, ALogP 2.05, HBA 5, HBD 1, PSA 52.74, QED 0.88
Compound (SMILES): COc1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1OC
InChIKey: WNTLCXGICFIALY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.44, ALogP 3.98, HBA 3, HBD 2, PSA 42.85, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCO1)c1nnc(-c2ccncc2)s1
InChIKey: YRCUQJYXDHTKBK-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 290.35, ALogP 1.74, HBA 6, HBD 0, PSA 68.21, QED 0.86
Compound (SMILES): CCOCCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: ZDSHWDZMPJAVPI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 32970 nM (pChEMBL 4.480000019073486)
Descriptors: MW 415.61, ALogP 3.81, HBA 5, HBD 2, PSA 52.99, QED 0.3
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1
InChIKey: VOKFQCTWWPVMOH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 358.41, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(F)cc1
InChIKey: ZCDIJGKQRUZYPP-LICLKQGHSA-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 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: TXMBUYMROYEJQC-SAPNQHFASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1
InChIKey: FFGHSFKXZWSLNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 4.18, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)Nc3c(C)cccc3C)c2c1
InChIKey: PZVMFLARDASJIX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.49, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)C(C)C)cc2)cc1
InChIKey: GDTXUEISIGTSKV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.65, ALogP 4.92, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: GGELKXVVOOVMHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)C(Cc2ccccc2)c2nn[nH]n2)c1C
InChIKey: CIWTVNQVIAPPAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 2.78, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
InChIKey: KLSSRSFUZAHREQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.4, ALogP 2.58, HBA 7, HBD 1, PSA 95.97, QED 0.72
Compound (SMILES): CCCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: YLQDDZPDBBXCHC-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 327.47, ALogP 4.5, HBA 4, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: VEXAKEBSBMAIOB-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 1.67, HBA 6, HBD 1, PSA 123.39, QED 0.52
Compound (SMILES): CC(C)(C)n1nnnc1CN1CCSCC1.Cl
InChIKey: RBUOWWGZCMCOIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.36, ALogP 0.98, HBA 6, HBD 0, PSA 46.84, QED 0.77
Compound (SMILES): COc1ccc(N=Nc2[nH]c3ccc(C)cc3c2O)cc1
InChIKey: VKVDQOAZEBMDRJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 281.31, ALogP 4.61, HBA 4, HBD 2, PSA 69.97, QED 0.69
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: MLSHTWUWWSUIAI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.16, ALogP 4.37, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: HHKFBKSTTXPTIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP -0.15, HBA 9, HBD 0, PSA 98.48, QED 0.4
Compound (SMILES): Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: AEFDHGJQUSAVJD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.59, ALogP 2.02, HBA 11, HBD 0, PSA 90.84, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3ccc(O)cc3oc2=O)cc1C
InChIKey: KCIUGRNFJVRBOL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.36, ALogP 2.95, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccccc1Cl
InChIKey: XPSUDEBHSZFILW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.88, ALogP 4.83, HBA 6, HBD 0, PSA 64.97, QED 0.59
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1OC
InChIKey: XHKGYQDSBLEHCQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.52, ALogP 3.9, HBA 5, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C
InChIKey: IHLPKRMCJLYIRZ-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 499.59, ALogP 3.33, HBA 7, HBD 0, PSA 102.18, QED 0.49
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccccn2)cc1
InChIKey: HBUFWQVISOCXCM-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 261.33, ALogP 3.12, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Cc1nn(-c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)c(C)c1Cl
InChIKey: CNSXEMIKHXNKGO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.87, ALogP 4.12, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CC=CCC1
InChIKey: DNVJXIFJZBUYNV-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 252.32, ALogP 3.63, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccccc4C)S(C)(=O)=O)cc3)sc2c1
InChIKey: VSLHHVHNJZKHJC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: PUEXCUHMONZMHG-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 394.43, ALogP 4.15, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: FFEYGVPRULMULX-QHHAFSJGSA-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 408.24, ALogP 3.96, HBA 5, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1
InChIKey: OIDXSLPVWBTSOA-JWGURIENSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.47, ALogP 3.22, HBA 4, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21
InChIKey: UHGSYTAGTHFJRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.48, ALogP 1.77, HBA 6, HBD 0, PSA 75.76, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: QFWYQUSAASCTEE-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.3, ALogP 4.37, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1OC
InChIKey: CSWBYAVKATVLIH-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 364.4, ALogP 3.95, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): CCn1ncc(N=C(S)Nc2ccc(OC)c(OC)c2)c1C(N)=O
InChIKey: XUZNBVQUSODSHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.42, ALogP 2.05, HBA 6, HBD 3, PSA 103.76, QED 0.42
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: JQDFMCSUKNAZNP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.37, ALogP 3.25, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIKey: FPWGGTZNLQQSQH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.4, ALogP 1.55, HBA 8, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): COc1ccc2nc(NC3=NC(=O)CC(C(=O)Nc4ccc(C)cc4)N3)nc(C)c2c1
InChIKey: LEIYHXRDTOTMQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.46, ALogP 2.55, HBA 7, HBD 3, PSA 117.6, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCCCO
InChIKey: SFDJCJAKXXNEMM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.46, ALogP 3.6, HBA 5, HBD 2, PSA 75.36, QED 0.47