lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NCCc1ccccc1
InChIKey: XOOXNWGRMZVHBF-IVRKQUHDSA-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 341.45, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: YUXQEHZRQQXVJP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.92, ALogP 2.56, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: CJGAHDGWPONGMN-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 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(OC)c1
InChIKey: RDGDIEOECXBNJY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 382.45, ALogP 3.29, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1
InChIKey: SBZDESZGQNVZOF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.23, ALogP 2.3, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: KCABGURKQYBMHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.28, HBA 7, HBD 1, PSA 89.46, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1
InChIKey: SEIZGZQLOHKBLV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.13, ALogP 1.86, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: CKRYEHHWRCYSHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.55, ALogP 3.03, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: OSDPNILRUDVVOR-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.4, ALogP 1.61, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CCC(C)N=C(S)Nc1ccc(C(=O)OC)cc1
InChIKey: VOOXZQXIJVBGSN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 266.37, ALogP 2.97, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChIKey: FZSLITOVSXECPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): Sc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: PRWBCAUIHYTNSI-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.31, ALogP 2.27, HBA 6, HBD 1, PSA 56.74, QED 0.73
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2
InChIKey: UZRHRDWLZQYPAP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.3, ALogP 2.48, HBA 4, HBD 1, PSA 75.59, QED 0.84
Compound (SMILES): CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: LJLZKOGLSAUBCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.07, ALogP 5.38, HBA 2, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1O
InChIKey: BGULFGKRTYKBSQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 6190 nM (pChEMBL 5.208000183105469)
Descriptors: MW 306.7, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: HMTDZYGTHYGXHJ-ZXTIBJMCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.53, ALogP 4.82, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: YUUHGOOEBBHKMI-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.56, ALogP 3.39, HBA 8, HBD 1, PSA 101.68, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(=O)OC2CCOC2=O)cc1
InChIKey: NZMWHKFWDGMQNO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.28, ALogP 2.28, HBA 4, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-NTMALXAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: JCDTVGMPPNKKIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: RTLMHOJYSNZDDT-JLHYYAGUSA-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 427.89, ALogP 5.6, HBA 5, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O
InChIKey: ARQWHKIUQXPZHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.29, ALogP 3.31, HBA 4, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: GGKPVNOUDNNPDD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.85, ALogP 2.16, HBA 5, HBD 0, PSA 83.72, QED 0.79
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: QFDNUFFOHGSKGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): COc1ccc(CC(=N)Nn2cnnc2)cc1
InChIKey: WXJXVAKYIPZGJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 231.26, ALogP 1.05, HBA 5, HBD 2, PSA 75.82, QED 0.61
Compound (SMILES): ClC1(Cl)CC1Cn1c(C2CC2)nc2ccccc21
InChIKey: TZDQYMKTCZPXLX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.19, ALogP 4.11, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1
InChIKey: RHPVSNXMCLMEIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.24, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIKey: AJBPDLMABYBLGS-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 337.38, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2C)c1
InChIKey: BKDARSJWIMDNJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.48, ALogP 3.94, HBA 4, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)N3CCc4ccccc43)coc2c1
InChIKey: GMRYEXIYOQXJJS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.39, ALogP 3.12, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIKey: DTCXFVNEUDHVEB-XMHGGMMESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.47, ALogP 6.23, HBA 5, HBD 1, PSA 83.43, QED 0.34
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NCCN3CCCCC3CO)no2)cc(C)c1Cl
InChIKey: OQMACQSNNKBGBJ-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 421.93, ALogP 3.1, HBA 6, HBD 2, PSA 87.83, QED 0.68
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccccc2Cl)n1O
InChIKey: IDSAWSMBCNOJIJ-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 307.14, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: YPXGBKCLVDUUCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.4, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3F)oc2c1
InChIKey: HBRUOCZQTGICHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CNCCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIKey: GRYAUWDYXKTTFK-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.29, ALogP 1.99, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)=O)N2c4ccccc4C=C[C@@H]32)cc1
InChIKey: KMQQVCBQKMMPLC-TUFLPTIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.42, ALogP 2.67, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIKey: SZCYFFCWXBCWIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.18, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1cccs1
InChIKey: OBQJVYAELQGLJJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)s1
InChIKey: CMSYHNSRNXLHDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.57, ALogP 3.03, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C(NC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: QTJRLCKARUJCHC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.51, ALogP 1.2, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccco1
InChIKey: YKKVXKNCLUEUEN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.31, ALogP 3.69, HBA 4, HBD 2, PSA 84.48, QED 0.77
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: OJZJBJXHNJXFCJ-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 396.5, ALogP 1.88, HBA 7, HBD 2, PSA 98.3, QED 0.66
Compound (SMILES): CSc1cc(-c2ccccc2)n(Cc2ccccc2Cl)c(=O)c1C#N
InChIKey: XYJZRKCVGBJPRH-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.87, ALogP 4.81, HBA 4, HBD 0, PSA 45.79, QED 0.62
Compound (SMILES): CN1c2ccccc2C(C)(C)C12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2
InChIKey: UWWPDVSQXQIDCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.58, ALogP 4.11, HBA 5, HBD 0, PSA 62.21, QED 0.72
Compound (SMILES): CCOC(=O)c1cn2nc(-c3ccc(OC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: GGBFBHKVPYQVAS-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 480.57, ALogP 4.7, HBA 8, HBD 0, PSA 95.26, QED 0.49
Compound (SMILES): O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1cc(-c2ccccc2O)n[nH]1
InChIKey: CURFPPYRXGETPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.43, ALogP 5.01, HBA 5, HBD 3, PSA 108.22, QED 0.34
Compound (SMILES): CCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
InChIKey: XWTFXNCYNFNPLU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.88, ALogP 4.52, HBA 7, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): COc1ccc(CNCC(=O)N2CCC3(CC2)OCCO3)cc1.O=C(O)C(=O)O
InChIKey: JZOBJDVMIFYKNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.39, ALogP 1.15, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1cc(C)nc2ccccc12
InChIKey: SPHWEYHYRSJCMI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.34, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)CC1
InChIKey: MKOIHJXWEJXRNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.56, ALogP 2.7, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O
InChIKey: FBHVHCWHAVLWJT-RIYZIHGNSA-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 469.31, ALogP 2.57, HBA 6, HBD 1, PSA 104.22, QED 0.64
Compound (SMILES): COc1ccc(CCNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIKey: GRXIVBSQMKNFIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)nc(O)c21
InChIKey: OXSQVQNOSFXDLB-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 353.47, ALogP 3.3, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: VHPGHLVFQSUUBF-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 429.54, ALogP 2.41, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2s1
InChIKey: RNPNOUBNSWFJSL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.39, ALogP 4.41, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-]
InChIKey: XGZUSYYQWMJAQD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 5.35, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: SZNQRLOVTBRQIM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.28, ALogP 3.14, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: BAVFJXSWCUMKDI-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 402.5, ALogP 3.71, HBA 7, HBD 1, PSA 73.47, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: YYSCGAIVSPSGEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.54, ALogP 2.59, HBA 7, HBD 1, PSA 110.97, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIKey: MVZJXACMNGRZMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.43, ALogP 2.66, HBA 4, HBD 3, PSA 100.29, QED 0.69
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Oc2ccccc2)c1
InChIKey: UDRSZWHWQPQEBK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 419.43, ALogP 4.3, HBA 6, HBD 1, PSA 89.21, QED 0.55
Compound (SMILES): Sc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIKey: XILSEGNRZUYELB-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 273.4, ALogP 3.66, HBA 4, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N
InChIKey: WACFWDWKFWNTQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 4.64, HBA 6, HBD 0, PSA 50.09, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: NWGMMNNPEZGBQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC
InChIKey: ILTWUUDBGOJLLX-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 425.31, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): COC(=O)c1cc(=O)nc2sc3ccccc3n12
InChIKey: PMMSVWGUTOEEIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.27, ALogP 1.7, HBA 6, HBD 0, PSA 60.67, QED 0.62
Compound (SMILES): Clc1ccc(-c2nsc(N3CCOCC3)n2)c(Cl)c1
InChIKey: KQJUESUEAGJTKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.21, ALogP 3.35, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: WUZBHFVSOTXJPF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIKey: KZSCPAPLETYBHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 375.83, ALogP 4.02, HBA 5, HBD 1, PSA 82.53, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccsn1
InChIKey: QUXUGDNWGMTAEL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.7, ALogP 3.05, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)O
InChIKey: DTDMYFUZEMKFOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.33, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): Cl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIKey: KHFYHRBYPFLBTD-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 357.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: AWIQLNJJJABDAX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.5, ALogP 3.22, HBA 7, HBD 1, PSA 91.81, QED 0.57
Compound (SMILES): CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: XUDCPGKZAWCMIA-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 267.28, ALogP 3.16, HBA 4, HBD 0, PSA 60.17, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc1OC
InChIKey: GGTKSBGQTCSOOX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-VCPDCAFQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIKey: WNPOIOPYLLSBQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.38, ALogP 0.9, HBA 6, HBD 3, PSA 116.17, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: FNSMKAFZZJLDNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.56, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12
InChIKey: RNINQQCBKGHMIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 5.06, HBA 6, HBD 1, PSA 88.37, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: DPRVXDXIGIWYJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.27, ALogP 4.7, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1
InChIKey: WREAHJIUMZROIP-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 338.39, ALogP 3.44, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O
InChIKey: WTKFWIYMYJOQHM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.94, ALogP 2.54, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
InChIKey: LXWLOFYIORKNSA-GZTJUZNOSA-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 622.71, ALogP 3.15, HBA 12, HBD 2, PSA 171.96, QED 0.11
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1
InChIKey: MFUCBYRUQFMVJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: UJSPOGZSUSQIOC-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 345.4, ALogP 2.94, HBA 4, HBD 2, PSA 92.7, QED 0.77