lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1
InChIKey: KHMUPPCKLDUCFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.38, ALogP 3.09, HBA 7, HBD 2, PSA 95.18, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4OC)n3)c(OC)n2)cc1
InChIKey: UXOPLOGRXQONJV-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 389.41, ALogP 4.49, HBA 7, HBD 0, PSA 79.5, QED 0.48
Compound (SMILES): CC(C)n1c(S)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BIPXEDYGKRHJHF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.29, ALogP 0.29, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: SYYGCUIJYTVYGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.92, ALogP 4.33, HBA 6, HBD 1, PSA 87.95, QED 0.55
Compound (SMILES): O=C(Oc1ccc(OC(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: GQVVZYTZZMUFEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 2.74, HBA 5, HBD 0, PSA 65.07, QED 0.64
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
InChIKey: TYJIFIXXDDNTOK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.86, ALogP 5.12, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(F)cc3)ccc21
InChIKey: XEZWFOIJBOAYSC-ZROIWOOFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.33, ALogP 3.08, HBA 4, HBD 0, PSA 50.72, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1
InChIKey: AEWKQYITRYMMHD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 456.97, ALogP 2.37, HBA 6, HBD 2, PSA 115.56, QED 0.42
Compound (SMILES): CCn1c(CSc2nc3ccccc3n2C)nc2ccccc21
InChIKey: HBEOXHJIXRVGHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.44, ALogP 4.24, HBA 5, HBD 0, PSA 35.64, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCc2cccs2)cc1
InChIKey: PSZCYBPYMLGVRJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.37, ALogP 3.47, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COCCCNCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O.O=C(O)C(=O)O
InChIKey: CTRRQVNNIMQKSO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP -0.01, HBA 8, HBD 2, PSA 108.35, QED 0.48
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC)nc3)c2)cc1
InChIKey: XJHCCVOGHOSOFA-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 427.48, ALogP 3.18, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1
InChIKey: PYOGPXFQBWWJME-DHGLHQTCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 582.41, ALogP 2.61, HBA 9, HBD 0, PSA 114.81, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2
InChIKey: VDPBIFHDBGERIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.45, ALogP 2.58, HBA 7, HBD 2, PSA 126.49, QED 0.8
Compound (SMILES): COc1ccc(OCCN2CCN(C3CC(=O)N(CCC(C)C)C3=O)CC2)cc1
InChIKey: DYKLDLFQOHIPEA-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 403.52, ALogP 1.87, HBA 6, HBD 0, PSA 62.32, QED 0.59
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ZPFFRTYGVYXZNE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94099 nM (pChEMBL 4.026000022888184)
Descriptors: MW 429.46, ALogP 2.14, HBA 6, HBD 4, PSA 142.47, QED 0.32
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccc(O)c(OC)c2)c1C
InChIKey: JDEGETYTXUWVJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.79, HBA 5, HBD 2, PSA 92.16, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)cc1
InChIKey: RZRSTSDUVRZIPO-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 421.48, ALogP 0.76, HBA 6, HBD 2, PSA 117.95, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QOKMCYCCJICRHC-BZZCMJIQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 689.71, ALogP 6.38, HBA 6, HBD 0, PSA 81.08, QED 0.16
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIKey: GBXMETNVGNOLGE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.58, ALogP 4.41, HBA 6, HBD 1, PSA 93.26, QED 0.39
Compound (SMILES): CCSc1nc2ccccc2c(OCc2ccc(Cl)cc2)c1C(=O)OC
InChIKey: IMRWVMUVPWZCPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.37, HBA 5, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1Cl
InChIKey: YZEQNCRVOVLQHO-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 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.97, ALogP 4.93, HBA 3, HBD 1, PSA 31.65, QED 0.71
Compound (SMILES): CCCOc1c(Br)cc(C(=O)NCC)cc1OC
InChIKey: OSBPQXBLUYMBPD-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 316.2, ALogP 3, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21
InChIKey: LINHYWKZVCNAMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 511.6, ALogP 5.54, HBA 6, HBD 1, PSA 80.76, QED 0.38
Compound (SMILES): NC1=NC(=O)/C(=C/c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)S1
InChIKey: AIYSNOAATXHFRO-ZROIWOOFSA-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 359.43, ALogP 1.93, HBA 5, HBD 2, PSA 115.61, QED 0.81
Compound (SMILES): CCCc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2
InChIKey: MRGGURLYJWBBBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 3.35, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(N3CCCCC3)n2)cc1
InChIKey: JTVWLUARBXFHSK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 2.53, HBA 4, HBD 0, PSA 41.91, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2
InChIKey: WZUVPPKBWHMQCE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1
InChIKey: FIOBDPCCLWNSCI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.61, ALogP 2.28, HBA 7, HBD 1, PSA 60.94, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1
InChIKey: VXEREGUYMNMQJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.85, ALogP 1.57, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1
InChIKey: OXXFEMBLAKXUOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.5, ALogP 1.82, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIKey: IMOUYPOKIRKGIK-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 458.55, ALogP 3.5, HBA 7, HBD 2, PSA 101.8, QED 0.34
Compound (SMILES): Clc1ccc2nnnc(-c3ccccc3)c2c1
InChIKey: FAONSHXBPKBFFM-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 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIKey: DDXLMKGMXCUBRM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 340.43, ALogP 4.72, HBA 6, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): CCN(CC)CCCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12
InChIKey: QNAGZQHUKLXZAC-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 389.43, ALogP 4.52, HBA 5, HBD 1, PSA 56.36, QED 0.6
Compound (SMILES): CC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: VIXLSWMMRJHAKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.59, ALogP 5.52, HBA 8, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: OEIRVOVJVCFESB-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 339.44, ALogP 2.48, HBA 4, HBD 3, PSA 83.7, QED 0.43
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIKey: QOZALNOHRPCVTH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.49, ALogP 4.99, HBA 6, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1csc(C)n1
InChIKey: YSQFAIQKCHQLMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 3.04, HBA 8, HBD 0, PSA 65.72, QED 0.67
Compound (SMILES): Cc1cccc2cc(COC(=O)C3CCCO3)c(O)nc12
InChIKey: OIGUSYVQYLDHDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])cc1
InChIKey: UOFNITYEMNBIPA-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 318.29, ALogP 2.62, HBA 7, HBD 1, PSA 111.79, QED 0.51
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C
InChIKey: WLZSLVVFUCSGOJ-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 408.46, ALogP 2.14, HBA 8, HBD 1, PSA 95.44, QED 0.7
Compound (SMILES): CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIKey: GHXVOJCMKPUIPO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.45, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccco1
InChIKey: HGXFKPINWJTKBM-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 227.27, ALogP 1.67, HBA 6, HBD 2, PSA 68.02, QED 0.6
Compound (SMILES): C=CCNc1nc(-c2ccc(OC)cc2OC)cs1.Cl
InChIKey: FGQAKTRLJLGYHD-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 276.36, ALogP 3.43, HBA 5, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3ccccc3)ccc12
InChIKey: LTFYMMZDJUEFMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.65, HBA 4, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1
InChIKey: BZWKJYAYPVJKBR-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 354.45, ALogP 2.37, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1.Cl
InChIKey: BVMCCFGNRZLATK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.5, ALogP 2.25, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC
InChIKey: DALCSVMFPHHLRR-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 = 2221.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.3, ALogP 3.01, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CC(C)(C)CC3=O)ccc21
InChIKey: WTJDAIUHHYUASO-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 327.38, ALogP 2.32, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIKey: NRAQATONRXEMJO-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 395.82, ALogP 1.35, HBA 5, HBD 2, PSA 118.8, QED 0.81
Compound (SMILES): CCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: CSUOOXBTBJFALG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.37, ALogP 2.4, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: NXPLOWTYCPHLMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.89, ALogP 5.8, HBA 5, HBD 1, PSA 62.7, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)NCCN(C)C)cc23)cc1OC
InChIKey: WMXYUAQNTGSLRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.49, ALogP 2.61, HBA 7, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCC3CCCO3)ccc2N1
InChIKey: FXYPFPLLQKDSMF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.55, ALogP 1.76, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C)c3n2)CC1
InChIKey: WDXDUXXCVWPLGE-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP -0.52, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NC3CCCc4ccccc43)n2)cc1
InChIKey: KLRATFSBDNMNMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 2.84, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1nc(C)c2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WSWKTGGWKWOTTN-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 251.29, ALogP 3.01, HBA 4, HBD 1, PSA 58.9, QED 0.72
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(OC)c1OC
InChIKey: WBGQNXNTMIHTOU-DHZHZOJOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.47, ALogP 2.98, HBA 6, HBD 1, PSA 86.33, QED 0.65
Compound (SMILES): O=S(=O)(Cl)c1ccccc1
InChIKey: CSKNSYBAZOQPLR-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 176.62, ALogP 1.61, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DINSBPGJMCGVAB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 1, PSA 84.66, QED 0.43
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: BWGMZIBVLUMQGX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.46, ALogP 3.56, HBA 3, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1
InChIKey: SOZKGUMLCRCAIQ-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 1.66, HBA 5, HBD 3, PSA 100.55, QED 0.68
Compound (SMILES): O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1
InChIKey: UGLSIBHPOIMFEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.11, ALogP 1.9, HBA 5, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIKey: NKFNYMLSWOYBRB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.87, ALogP 3.12, HBA 5, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: PJDZTGNRJOUUCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.36, ALogP 4.94, HBA 6, HBD 1, PSA 81.7, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: IZJOMOXYSOKWMZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.3, ALogP 2.47, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccccc1
InChIKey: IFRNCPCEYVINIK-CMDGGOBGSA-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 291.3, ALogP 0.97, HBA 5, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: QVGPTFJVVDPZLT-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 357.91, ALogP 2.5, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21
InChIKey: RQRZNPFREUJHFQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.33, ALogP 3.45, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): Cc1cccc(N=C(S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1C
InChIKey: PVFCLBJJZBKTNT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.49, ALogP 4.95, HBA 2, HBD 1, PSA 32.67, QED 0.36
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F
InChIKey: ZMQBSFHEVYKYRW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 390.7, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2N(O)N1c1cc(-c2cccc(Cl)c2)no1
InChIKey: QAIWDUVAMGXTMG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.74, ALogP 4.16, HBA 5, HBD 2, PSA 81.84, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1OC
InChIKey: FFTMSDLPYLNMKX-VMPITWQZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.28, ALogP 5.17, HBA 6, HBD 0, PSA 74.97, QED 0.21
Compound (SMILES): CCC1(C)CC(C(=N)S)CCO1
InChIKey: NHIYLBXZECILLA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 187.31, ALogP 2.49, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1F)NC1CCCc2ccccc21
InChIKey: JAOPFNJJRDGNBZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 284.33, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1OCc2cccc3cccc1c23
InChIKey: UKOVZLWSUZKTRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.19, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1
InChIKey: OTXAFOILXFABSQ-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 333.43, ALogP 3.43, HBA 5, HBD 1, PSA 78.62, QED 0.66
Compound (SMILES): O=C(NCc1ccoc1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: MYBWDNLYBPQXFY-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.79, ALogP 4.12, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): O=C1NC(=O)C(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)N1
InChIKey: QBEYZVJEVWEIGD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 336.35, ALogP 2.03, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CC1CCCCN1c1ncnc2ccccc12.Cl
InChIKey: LTQCFRPKEDAOIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.31, ALogP 3.01, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: MKWIABDPSURUEB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.46, ALogP 3.03, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1
InChIKey: HTMIBDQKFHUPSX-AWEZNQCLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.44, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Oc1cc(-c2ccccc2)c2ccccc2c1
InChIKey: UHEFACWYBYZURZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIKey: FDMKMPPVHACAIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 53.75, QED 0.63
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIKey: FAJCGZHBOLNVBI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 4.48, HBA 7, HBD 0, PSA 48.65, QED 0.5
Compound (SMILES): Cc1nn(-c2cc(C)c3ccccc3n2)c2c1CCC2
InChIKey: FVPZCMUCLSCJRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.34, ALogP 3.53, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3cccc(C)c3C)sc(C(=O)c3ccccc3)c2N)cc1
InChIKey: MDQNAYRVOXZMHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.62, ALogP 5.76, HBA 7, HBD 2, PSA 98.49, QED 0.32