lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc2c1
InChIKey: UYDLEWMYCZRFFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.42, ALogP 3.83, HBA 4, HBD 2, PSA 69.33, QED 0.7
Compound (SMILES): O=C(c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1)N1CCOCC1
InChIKey: DDQVFHLVLMLCMN-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.23, ALogP 2.68, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: NLMCRBPYQPOIOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.93, ALogP 4.6, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Br)ccc1O
InChIKey: MBKBAUMSSHUEGN-CSKARUKUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.2, ALogP 4.6, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): Cl.ClCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZUJAQNUKNAPWQG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.23, ALogP 3.25, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Oc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: ZAKNXVYBQHMJDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.28, ALogP 2.36, HBA 4, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1
InChIKey: JBZCTVRJPYOJMO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.27, ALogP 3.11, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: BPQKYSXGXIFVQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 3.77, HBA 4, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1
InChIKey: MAUJITCLBXLECA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.43, ALogP 2.69, HBA 7, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): O=c1c2ccccc2nc2ccccn12
InChIKey: MONJTOUXCWKOFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.21, ALogP 1.85, HBA 3, HBD 0, PSA 34.37, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)Nn1cnnc1
InChIKey: DNJVGCMDWWYRKE-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 853.66 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.3, ALogP 1.36, HBA 7, HBD 2, PSA 107.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NC2(c3ccccc3)CC2)cc1
InChIKey: XWDMDMIAQFICFG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.42, ALogP 1.82, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C
InChIKey: SGCMZYNBVACSID-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.4, ALogP 2.9, HBA 7, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccc(Br)cc1
InChIKey: ZXYPXNVOKYEWLG-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 446.1, ALogP 4.99, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCCC3)nc12
InChIKey: RUCICRHWSRIJNF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.31, ALogP 3.02, HBA 3, HBD 0, PSA 39.92, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIKey: PMUNGEXRJIGIMI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.21, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCc1ccccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: VPODDHZDFQQXED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.29, ALogP 4.17, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: NORMUQLSOJFKNV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.88, ALogP 4.44, HBA 5, HBD 2, PSA 76.39, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZWHRXJGGDSTLQG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.45, ALogP 5.35, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)c(N)c1
InChIKey: JHLQDOPYNDWWEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.56, ALogP 2.63, HBA 6, HBD 1, PSA 79.11, QED 0.7
Compound (SMILES): COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1.Cl
InChIKey: PCKLZKZVBGIVFI-OCPPCWRMSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 645.72, ALogP 1.75, HBA 14, HBD 3, PSA 192.61, QED 0.14
Compound (SMILES): CC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(Cl)c3)nc2N1
InChIKey: YNCUGBAFDIIZLJ-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.85, ALogP 3.43, HBA 6, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): CCCc1cc(O)n2nc(NCc3ccc(Cl)cc3Cl)nc2n1
InChIKey: YKVFMURUJOMKNI-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 352.23, ALogP 3.7, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCC1
InChIKey: VOASJRIZBLAKMB-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 388.54, ALogP 2.77, HBA 6, HBD 1, PSA 53.5, QED 0.8
Compound (SMILES): CN(C)Cc1cc(CN(C)C)c(O)c(CCc2ccccc2)n1.Cl
InChIKey: JCAIWONCTWLPPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.44, ALogP 2.7, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: BFSPAPKTIGPYOV-BQYQJAHWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.41, ALogP 2.82, HBA 4, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: DINYHADKRMDGFI-FQEVSTJZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 543.67, ALogP 3.82, HBA 7, HBD 3, PSA 142.72, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1
InChIKey: CMGZGJKRZVHQQD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.82, ALogP 4.19, HBA 4, HBD 0, PSA 50.27, QED 0.66
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccco2)C1=O
InChIKey: ADXJFGXQSRCDIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.37, ALogP 2.41, HBA 4, HBD 1, PSA 71.78, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1
InChIKey: BXXCHCNAWZTQBS-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 465.63, ALogP 5.84, HBA 7, HBD 0, PSA 54.79, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: GRLNKBWHOPNBNM-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 473.51, ALogP 4.04, HBA 7, HBD 0, PSA 106.53, QED 0.31
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/c1ccccc1F
InChIKey: DZNBXEIKFUIGLO-GXDHUFHOSA-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 286.35, ALogP 3.43, HBA 2, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(OC)c(OC)cc2s1.Cl
InChIKey: STMTWUBLTAKGGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.66, ALogP 3.85, HBA 8, HBD 0, PSA 89.04, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)c2ccc(SCc3cc(F)ccc3F)c([N+](=O)[O-])c2)cc1
InChIKey: JORDSXUSTOQSKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.48, ALogP 4.18, HBA 6, HBD 2, PSA 110.57, QED 0.28
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CCSc1ccccc1
InChIKey: FAEJFYNQWIHUQJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.53, ALogP 4.53, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): COc1ccc(-c2csc3nc(C)nc(N4CCCCC4)c23)cc1OC
InChIKey: BMHXPBMTNDNOCQ-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 369.49, ALogP 4.67, HBA 6, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LMNMXLWPGHKWFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.55, ALogP 4.15, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCO3)ccc2N2CCCC2)cc1
InChIKey: CKRUBPIAYOBZIY-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 445.54, ALogP 3.21, HBA 6, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2F)C1=O
InChIKey: PEQUSLQIJCGLIE-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 222.18, ALogP 0.4, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(NC1CC1)c1sc2ccccc2c1Cl
InChIKey: PCDXTTFCEPXRPZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.74, ALogP 3.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)CC(=O)NC2CCCc3ccccc32)cc1OCC
InChIKey: VNNFNQYJVBIDAE-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 439.56, ALogP 3.55, HBA 5, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(C)c1
InChIKey: KNJLFZBLGQJBRZ-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 241.36, ALogP 2.33, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1
InChIKey: OCPNFFSUIXBUFH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.41, ALogP 4.38, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIKey: XDNVIQLKTBRBGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 4.45, HBA 4, HBD 1, PSA 70.71, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CC(O)N(c2ccc(Br)cc2)C1=S
InChIKey: VOLOMZNLKXDLRU-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 377.26, ALogP 3.01, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4ccccc4o3)cc2)nc(OC)n1
InChIKey: YLTAFSHVOYONPA-BUHFOSPRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.49, ALogP 3.41, HBA 10, HBD 2, PSA 152.26, QED 0.36
Compound (SMILES): NC(=NO)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIKey: XMBOBWUXFXXYAE-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.35, ALogP 1.92, HBA 6, HBD 2, PSA 90.87, QED 0.37
Compound (SMILES): CCOCCCNCC(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIKey: KBGRZAVBLZNDRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.31, ALogP 2.54, HBA 4, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1OC
InChIKey: TYTFJIBINIXGJE-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 423.49, ALogP 1.43, HBA 7, HBD 2, PSA 120.19, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: YKGCZCCWEDPNIP-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 430.51, ALogP 3.02, HBA 7, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): Cc1ccc(CNC2=Nc3ccccc3CS2)cc1
InChIKey: BWUREMXPFYRLHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.38, ALogP 4.02, HBA 3, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)cc1F
InChIKey: YBAMHZXVVTVTQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.4, ALogP 2.97, HBA 5, HBD 0, PSA 68.73, QED 0.76
Compound (SMILES): CSc1nc2ncc(-c3ccsc3)c(N)n2n1
InChIKey: YNDVYIZYRFBGGR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.35, ALogP 2.16, HBA 7, HBD 1, PSA 69.1, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NN)cc1
InChIKey: AFWIXYFUAGZASP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.3, ALogP 1.43, HBA 4, HBD 3, PSA 76.71, QED 0.19
Compound (SMILES): CC(C)CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: YCTRUIQPWXRQKK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.55, ALogP 1.6, HBA 9, HBD 2, PSA 131.38, QED 0.5
Compound (SMILES): CN(C)c1ccc2c(O)cc(=O)n(C)c2c1
InChIKey: HIKUCHLSTUZMDX-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 218.26, ALogP 1.31, HBA 4, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): Cn1ncc(Br)c1C(=O)N1CCc2ccccc21
InChIKey: IHCMZNYXIASBGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.16, ALogP 2.39, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C
InChIKey: QIZSJBGQZUQFGB-WDQBXNQQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 1.2, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIKey: AEJGGPVPSJIVDZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N=C(S)N(Cc2ccco2)C(C)c2cccs2)c1
InChIKey: RYUPDCVEIASATL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.54, ALogP 6.14, HBA 3, HBD 1, PSA 28.74, QED 0.33
Compound (SMILES): O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccccc1)CCCC4
InChIKey: DFGHJDHZMHCZLP-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 418.52, ALogP 3.71, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCC1=CCCCC1
InChIKey: IKNWOYOOSRVQNB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 345.4, ALogP 2.62, HBA 5, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): Cc1cc(C)n2nc(CC#N)c(C#N)c2n1
InChIKey: MCDUPLXIZMMXMM-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 211.23, ALogP 1.28, HBA 5, HBD 0, PSA 77.77, QED 0.71
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCOc1cccnc1
InChIKey: OXWORZRPCFPOQF-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 450.46, ALogP 2.38, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: YFIOWPSMHSZFEY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.84, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCCC(O)C2)c1C#N
InChIKey: QDLQQZLBGTXWHQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.31, ALogP 0.43, HBA 7, HBD 2, PSA 133.75, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SDLKTALCPLLBPF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.54, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1
InChIKey: XZWYUOHQPZZLRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 516.57, ALogP 3.87, HBA 7, HBD 2, PSA 118.35, QED 0.51
Compound (SMILES): NC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: CETUYWZJGFCKFC-VUWKKMCJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.34, ALogP 2.34, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: LMTPOXQJFYCTHO-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 485.57, ALogP 5.24, HBA 7, HBD 2, PSA 104.36, QED 0.42
Compound (SMILES): CCCN1CCCc2ccccc21.Cl
InChIKey: KKTORIGKCINVSZ-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 175.28, ALogP 2.85, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC1CCCC(C)C1C
InChIKey: GIYJAHFZFIFJNK-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 500.02, ALogP 3.58, HBA 7, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): Cc1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1
InChIKey: WHFXBWLFOLGBOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): CCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIKey: GHHQECIJSWMOHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.44, ALogP 3.47, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: BYNIPDMEEGPGIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 2.2, HBA 6, HBD 1, PSA 82.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1
InChIKey: VKEYFMSDOKCVMT-ZHACJKMWSA-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 394.54, ALogP 4.45, HBA 5, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): O=C(NCc1cccs1)C1CCCN1S(=O)(=O)c1ccccc1F
InChIKey: NFCUUDCDAKFJIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 2.36, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: IDDJIYMYYQIOEV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.51, ALogP 3.59, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2cc(OC)ccc2OC)c(C)n1CC
InChIKey: GGJPEECDLHLQFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 3.57, HBA 6, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: NDNANUZHISXBTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21
InChIKey: VYXWNPGKYXPJNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 526.59, ALogP 3.74, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): C=CCN=C([S-])/C(=C(/O)c1ccccc1Br)[n+]1ccccc1
InChIKey: SQWNPVOMGNWSEN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.29, ALogP 3.75, HBA 3, HBD 1, PSA 36.47, QED 0.22
Compound (SMILES): CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21
InChIKey: AUUGWJKFTKFAPT-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 292.34, ALogP 3.26, HBA 5, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C
InChIKey: CHJMBWSTSDCIKH-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 330.3, ALogP 1.91, HBA 7, HBD 2, PSA 119.34, QED 0.7
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1
InChIKey: BXZCJWYQIBQILZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 493.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=C1C=C(NCCOC23CC4CC(CC(C4)C2)C3)C2(CCCCC2)O1
InChIKey: ZAVGOUOIOHLXGI-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 345.48, ALogP 3.71, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12
InChIKey: LOLVEFCWAUXSIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.48, ALogP 4.38, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIKey: VKAVXNSEUZXQFI-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 358.35, ALogP 3.07, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: BOWXVSBRCKAMCQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.43, ALogP 1.79, HBA 6, HBD 3, PSA 131.49, QED 0.56