lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NC1(NC(C)C)Oc2ccccc2O1
InChIKey: XIZGDDNAFSHZMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 1.81, HBA 5, HBD 2, PSA 68.82, QED 0.81
Compound (SMILES): Cc1ccc(C)c(N2C(=O)CN=C2Nc2ccccc2Cl)c1.Cl
InChIKey: RLAXVWZMNGYLHA-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 313.79, ALogP 3.77, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): COc1ccc(NC(C)=O)c2nc(C)c(C)nc12
InChIKey: XYKFBBAZGDCEIB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.28, ALogP 2.21, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIKey: BWSIREDWHPPKSD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 319.38, ALogP 2.91, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1
InChIKey: DEDASTXCGBTIGG-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 434.45, ALogP 3.04, HBA 8, HBD 1, PSA 108.48, QED 0.53
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: PNBBJVGLWDXTFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 2.83, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIKey: BUSKGDNUWJYJCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.76, ALogP 5.71, HBA 5, HBD 0, PSA 73.33, QED 0.46
Compound (SMILES): Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1
InChIKey: QOCQVHCUURVWIN-DHZHZOJOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.82, ALogP 5.19, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl
InChIKey: WOKMGWCYXQZOPP-GLOHRJEBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 757.24, ALogP 4.3, HBA 8, HBD 4, PSA 172.29, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1
InChIKey: JQIIWSKVAYYGGP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 378.43, ALogP 3.07, HBA 5, HBD 0, PSA 62.99, QED 0.7
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1
InChIKey: HNYZBKBCZIBVLC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.51, ALogP 2.15, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1
InChIKey: QHODDPDNXLOMOU-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 383.4, ALogP 2.48, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): CCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI
InChIKey: LKWCNZWKYASIAJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.37, ALogP 3.08, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): Cc1csc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: CTVPMMWYTLEMAW-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 294.83, ALogP 4.65, HBA 4, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1
InChIKey: XRZMVSYUKNSXCP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.62, ALogP 4.76, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1
InChIKey: JUUGTFUXECVEQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.47, ALogP 2.61, HBA 6, HBD 1, PSA 82.33, QED 0.7
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1
InChIKey: XPWFEMJGQBGTLD-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 398.46, ALogP 3.22, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCCCCC2)C1
InChIKey: RLTKZVSTZOIMND-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.42, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: KGQKTBJTMCIXBV-SFQUDFHCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(Cn2nnc3ccccc32)s1
InChIKey: NEVNMBCJTHZTBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 = 7737 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.54, ALogP 4.3, HBA 7, HBD 0, PSA 76.8, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1
InChIKey: LVHDMTIVFYFVJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.16, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: JHIIXCVQYBYCNN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.35, ALogP 2.51, HBA 9, HBD 0, PSA 113.04, QED 0.39
Compound (SMILES): N#C/C(=C/c1ccc(Br)s1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: KUXITQQZTZNMKC-LCYFTJDESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.3, ALogP 4.26, HBA 3, HBD 2, PSA 68.68, QED 0.5
Compound (SMILES): COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIKey: IJXSVYGTUIOZKG-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 390.44, ALogP 3.7, HBA 4, HBD 2, PSA 82.63, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UHTZLPCUVMTDER-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.29, ALogP 2.43, HBA 4, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: SWYRUPJFIGXWNQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc2c(c1)OCO2
InChIKey: COJMDINOLOOKGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.4, ALogP 2.92, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21
InChIKey: HWUIPHCBRQKSOT-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 460.53, ALogP 3.95, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): CCc1cc(OCCOCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIKey: DOKFCKODYMGBAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.79, ALogP 2.86, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: PHSBXVSQLSPADB-QKHQWFLHSA-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 811.95, ALogP -2.41, HBA 20, HBD 4, PSA 253.39, QED 0.05
Compound (SMILES): OC(COC1CCCCC1)CN1CCN(c2ccccc2)CC1
InChIKey: OJTKYAINSUZXFS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.46, ALogP 2.52, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1
InChIKey: CVXMEOYFWXHOFV-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 483.63, ALogP 4.93, HBA 6, HBD 1, PSA 59.34, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1
InChIKey: WOURUQRTFXQPDT-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 437.54, ALogP 1.64, HBA 6, HBD 0, PSA 87.23, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: FAOJSLLJJGUASI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.99, ALogP 4.1, HBA 5, HBD 0, PSA 83.47, QED 0.43
Compound (SMILES): Cc1ccc2nc(O)cc(C(=O)OCC(=O)c3ccccc3)c2c1
InChIKey: QARVEKZNRWLUES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.33, ALogP 3.29, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1
InChIKey: MHPTVOROZBQTHM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.52, ALogP 0.92, HBA 5, HBD 3, PSA 118.36, QED 0.72
Compound (SMILES): CC(C)c1cc(O)n2nc(N)nc2n1
InChIKey: LQAWPAVTLGYJSB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.21, ALogP 0.54, HBA 6, HBD 2, PSA 89.33, QED 0.69
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccs2)N1CCCN1CCOCC1
InChIKey: ZLOYSAQLVOZAJG-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 410.5, ALogP 3.12, HBA 6, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)N1CCc2ccccc21
InChIKey: XORGSBORWCVXDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 2.35, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIKey: SRXMCCDVUQVJLT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.52, ALogP 4.72, HBA 5, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCc1ccco1
InChIKey: RMJKQZLPANPENR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 3.01, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)cc1
InChIKey: LECMBOBJABEQBY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.38, ALogP 3.11, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): CCN1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KVNALQDUJLMLQK-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 373.52, ALogP 2.34, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C(=O)O
InChIKey: KTCKETKGWYUDIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.36, ALogP 1.97, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)s1
InChIKey: NSSZHYMBVCAELN-REIDKSKDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.55, ALogP 3.81, HBA 4, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1
InChIKey: YLYKHMPMJRLQQV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.39, ALogP 2.6, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)sc21
InChIKey: WMGRAKYYFCCJHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.62, ALogP 3.85, HBA 6, HBD 0, PSA 75.51, QED 0.44
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIKey: TUFMUUHGNZMQFQ-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 339.3, ALogP 1.36, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1
InChIKey: RVEGSBWBBUDVIZ-DHZHZOJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 2.97, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): CCCC(=O)Nc1nnc(C2CCCO2)s1
InChIKey: UHEFSNIYCNMYSL-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 241.32, ALogP 2.13, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Oc1nncc(NCc2ccc(Cl)cc2)c1Cl
InChIKey: MGWLJDLNYXBQMR-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 270.12, ALogP 3.1, HBA 4, HBD 2, PSA 58.04, QED 0.9
Compound (SMILES): CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: JNJQPGQRNYZXRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.38, ALogP 3.6, HBA 5, HBD 1, PSA 67.64, QED 0.67
Compound (SMILES): COC(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1
InChIKey: BTXAWRKEMFXORL-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 403.82, ALogP 3, HBA 6, HBD 0, PSA 92.99, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXSNUDZOFHSGQT-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.8, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ODRSGVPAKCIRNW-MYGLTJDJSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 443.46, ALogP 2.52, HBA 7, HBD 0, PSA 96.35, QED 0.31
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O
InChIKey: POBSUTVGMZTSKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.43, ALogP 3.24, HBA 7, HBD 0, PSA 92.04, QED 0.5
Compound (SMILES): NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XVCRXJQJSLVXCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.79, ALogP 3.29, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NC1CCCC(C)C1C
InChIKey: WVYFKIUQDUFWCQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.47, ALogP 2.98, HBA 5, HBD 2, PSA 76.66, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1cccs1
InChIKey: HLKVWOSDISGZTF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.48, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: HLWAISYDAKNJDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.85, ALogP 1.25, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1Sc1ccccn1
InChIKey: WVMFIOHOWOXAJB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.37, ALogP 3.58, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)C(=O)c2cccs2)cc1C
InChIKey: HQMFCZFZEZTOMV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.49, ALogP 5.47, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): CCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1
InChIKey: CCXXXAZPHJPDFJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 452.73, ALogP 4.05, HBA 4, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cn1
InChIKey: VYHFDERHTMFHTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 2.45, HBA 7, HBD 1, PSA 118.56, QED 0.68
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NC2CCCCC2)cc1OCC
InChIKey: XEWHYZLUJBINKU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.53, ALogP 4.75, HBA 3, HBD 2, PSA 42.85, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12
InChIKey: QVLIYNSQQGNFMG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.59, ALogP 6.55, HBA 4, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)c1C
InChIKey: OVZGFIACBIOKQC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.5, ALogP 3.4, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): Cn1nnnc1SCc1ccccc1F
InChIKey: YQONKGBEJYCDQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 1.64, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1C
InChIKey: KYWXJTLILPEZGW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.48, ALogP 2.04, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CC/C(NC1CC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ZCMVEWJQSLFRDY-OUKQBFOZSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 1.81, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: IBDYZGWSYUTBNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.31, ALogP 1.17, HBA 5, HBD 1, PSA 101.78, QED 0.65
Compound (SMILES): O=C(OCc1ccc(Br)cc1)c1ccncc1
InChIKey: NFZOLBBDTYQMTN-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 292.13, ALogP 3.2, HBA 3, HBD 0, PSA 39.19, QED 0.82
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1
InChIKey: GVDCJRSHGFLARB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.88, ALogP 0.88, HBA 6, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)s1
InChIKey: TYJGEKQHBVKIAD-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 323.36, ALogP 0.95, HBA 9, HBD 3, PSA 129.57, QED 0.48
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1
InChIKey: GZKIOEGCTTVCAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.27, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CNc1nc(OC)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: VSMPTWBKRQQDQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.37, ALogP 0.01, HBA 10, HBD 1, PSA 141.41, QED 0.56
Compound (SMILES): CN1CCN(CCc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1
InChIKey: YWOLCQNHQFUPMG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.45, ALogP 2.21, HBA 6, HBD 1, PSA 66.54, QED 0.75
Compound (SMILES): Fc1ccc2nc3n(c2c1F)CCCCCC3
InChIKey: JDKULFQGLGJMRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.26, ALogP 3.43, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(CSC(=N)N)nc2ccccc2c1=O.Cl
InChIKey: SDHMDOACRMXRFT-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 324.41, ALogP 2.82, HBA 5, HBD 2, PSA 84.76, QED 0.57
Compound (SMILES): Cc1ccc(OCCCC(=O)NC2CCCCC2)cc1
InChIKey: ILPNQRJFVRMJJW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.39, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1
InChIKey: GHEWRJFTJRBOPS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.46, ALogP 2.86, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIKey: DDDJSEDGKUBWOB-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 415.49, ALogP 3.95, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1
InChIKey: RSRDJVIBWQOJDL-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 429.44, ALogP 2.16, HBA 7, HBD 2, PSA 115.21, QED 0.49
Compound (SMILES): Nc1nc(Cn2nnc(-c3ccccc3F)n2)nc(N2CCOCC2)n1
InChIKey: KOFQNLNLERTISU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.35, ALogP 0.13, HBA 10, HBD 1, PSA 120.76, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)CSc2nnc(N)s2)c(Cl)cc1Cl
InChIKey: LUDHCIHITKXKRZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 350.26, ALogP 2.86, HBA 7, HBD 2, PSA 93.79, QED 0.82
Compound (SMILES): Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1cc(F)ccc1F
InChIKey: GDUIHLWFWCBUOP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.48, ALogP 3.86, HBA 8, HBD 1, PSA 82.06, QED 0.47