lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIKey: LGAQKLZPUUURLS-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 483.55, ALogP 2.26, HBA 7, HBD 1, PSA 109.16, QED 0.49
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: QODLLXCQQIJDTE-AWEZNQCLSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 2.69, HBA 5, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1
InChIKey: XAYIVQNUFKJQNX-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 390.42, ALogP 2.23, HBA 7, HBD 1, PSA 108.64, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1
InChIKey: HRAFYYRYVAHBEW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 3.04, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1OC
InChIKey: NIKCFAKJZUPTHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.27, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIKey: UUOIUFKQZLRSGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 3.39, HBA 4, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: UZHYXJXMLZMVQM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.23, ALogP 3.39, HBA 6, HBD 2, PSA 72.95, QED 0.69
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1
InChIKey: OEVSYBVLOAMVAM-ZSOIEALJSA-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 419.44, ALogP 2.79, HBA 8, HBD 1, PSA 106.28, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1
InChIKey: QROYQCMCXWINAG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.33, ALogP 1.92, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1
InChIKey: AKCBXZGFWSUMTQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.46, ALogP 3.71, HBA 8, HBD 2, PSA 127.71, QED 0.38
Compound (SMILES): Cc1ccc(N2C=Nc3ccc(C)c4nc(C)cc2c34)cc1
InChIKey: AKUBAYRXIKBKMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.37, ALogP 4.97, HBA 3, HBD 0, PSA 28.49, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: GDNABKMETNTYLN-APIPQOKDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.56, ALogP 6.61, HBA 2, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: KZRYAFVXYYGRHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.48, ALogP 3.77, HBA 7, HBD 2, PSA 82.42, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21
InChIKey: RYNMCNMVILEEMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.53, ALogP 4.46, HBA 5, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QWZZVDIKOLKNBW-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 331.46, ALogP 2.77, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIKey: FXWTTWSCXCWGPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.65, ALogP 3.34, HBA 9, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): COCCCNC(=O)C1CCN(c2ncccn2)CC1
InChIKey: IIMMVMGYYIHSCS-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 278.36, ALogP 0.85, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5ccccc5F)CC4)cc3c2=O)cc1
InChIKey: PABXAKPWLVVTAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.55, ALogP 3.86, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CCC(N=C(S)NCc1ccc(F)cc1)c1ccccc1
InChIKey: XVINKGCPRSZZLX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.42, ALogP 4.35, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1C
InChIKey: KCHBQXOZORHZDY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.5, ALogP 4.07, HBA 7, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: BDLXJMNPEYNZCT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 500.38, ALogP 5.17, HBA 4, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COCCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: PJBBSBPTBKLNPE-XEGCMXMBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.51, ALogP 2.9, HBA 4, HBD 1, PSA 74.87, QED 0.61
Compound (SMILES): CC1(C)OC(=O)N(c2ccccn2)C1(C)O
InChIKey: PFEHGFYXDLHJMY-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 222.24, ALogP 1.53, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(-c2ccccc2O)n1
InChIKey: OIOAKTLZGRYZPB-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 283.38, ALogP 3.39, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: VNBARLAVIJEIDT-ZLNRFVROSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.45, ALogP 3.63, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): C=CCNC(S)=NNC(=O)c1csc(C)c1CC
InChIKey: LFWDQGJMPRKYAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.42, ALogP 2.33, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(CC2CC(=O)NC2=O)cc1
InChIKey: FEWBZKVFSILBEN-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 247.29, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCOC(=O)c1csc(Nc2nc3ccc(F)cc3s2)n1
InChIKey: PFXBXBZLBKMJQA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.37, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)o1
InChIKey: UJAUANMAQHJFKP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.29, ALogP 3.16, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CC1
InChIKey: YXFJXRWQIWGCGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.4, ALogP 1.85, HBA 6, HBD 2, PSA 85.35, QED 0.81
Compound (SMILES): Cn1ccnc1COc1ccc(C=O)cc1
InChIKey: DMUKYFSMBNHCHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.24, ALogP 1.81, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(C)cc2)cc1
InChIKey: UDHAFERTLHCPKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 3.25, HBA 5, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1c(C)noc1C
InChIKey: KVYXBKHSZZTZTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.35, ALogP 2.49, HBA 5, HBD 1, PSA 81.43, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2scc3c2CCCC3)cc1
InChIKey: LWQAMKASNJJQHH-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 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: NNXYSMIQECFDPG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.35, ALogP 4.58, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1
InChIKey: XBIGJEBMMQAYAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.47, ALogP 3.47, HBA 5, HBD 1, PSA 77.4, QED 0.67
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: MMSIQLSRLFZTQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.55, ALogP 2.95, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1
InChIKey: BFTIHRYROOTFRD-GKFGHWCMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 585.64, ALogP 3.47, HBA 10, HBD 0, PSA 114.81, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: QVSDJHAWEMNNKT-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 374.44, ALogP 4.02, HBA 6, HBD 0, PSA 54.63, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2)C(c2cccnc2)n2ncnc2N1
InChIKey: FBQLFFAFWFZPRG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 346.39, ALogP 2.28, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: SJDNJVSIADPPEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 3.12, HBA 5, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(CNCCc2ccccc2F)cc1.Cl
InChIKey: QKMSVUMAHDPEOA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.42, ALogP 4, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3[nH]nc4c3CCC4)C2)cc1
InChIKey: INUCQECVSWENKN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 352.48, ALogP 3.74, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): c1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1
InChIKey: ZULJVGZUSDAYOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.48, ALogP 3.49, HBA 6, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIKey: QVNCSPQLVMTXPA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.6, ALogP 3.29, HBA 7, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): CCc1ccccc1OCCCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: VMOBUWYNCXMNGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(Cc4nc(OC)cc(OC)n4)CC3)nc(C)nc21
InChIKey: FFBGJHNITMCKOC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.59, ALogP 3.48, HBA 10, HBD 0, PSA 94.32, QED 0.36
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccc3)c3ccccc3n2)cc1OC
InChIKey: BSQGJOGQRPZTRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.48, ALogP 4.93, HBA 5, HBD 2, PSA 72.48, QED 0.45
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2
InChIKey: QFMUQTPWJZZPBD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.4, ALogP 5.74, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cccc(F)c1
InChIKey: VAHOOXLGTRAPHC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.4, ALogP 2.91, HBA 6, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1Cl
InChIKey: IPPZZYWUDNHDSY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.9, ALogP 3.78, HBA 6, HBD 2, PSA 92.15, QED 0.47
Compound (SMILES): Fc1cc(F)c2nc(N3CCOCC3)sc2c1
InChIKey: KCOMKBVTTUVWAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.28, ALogP 2.41, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2C)cc(OC)c1OC
InChIKey: YPQWJFBDNDFKGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.46, ALogP 1.97, HBA 6, HBD 3, PSA 97.92, QED 0.52
Compound (SMILES): CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1
InChIKey: RNHNDSRYJYNJPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.45, ALogP 4.49, HBA 4, HBD 1, PSA 62.7, QED 0.9
Compound (SMILES): CC1(C)Cc2c(sc3nnn(Cc4ccc(Cl)cc4)c(=O)c23)CO1
InChIKey: SQYOKEUYNNPBNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.85, ALogP 3.41, HBA 6, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): Cc1nc2cc(N3CCOCC3)c(NC(=O)C3CC3)cc2c(=O)n1Cc1ccccc1
InChIKey: ZRPJBGGIHLJGBR-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 418.5, ALogP 2.94, HBA 6, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: HUKGMVXJQVSIOR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.47, ALogP 4.57, HBA 6, HBD 1, PSA 80.52, QED 0.53
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1
InChIKey: IPPMWRHWVWZESI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.49, ALogP 2.1, HBA 6, HBD 1, PSA 91.3, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F
InChIKey: XETWQHTVTAHKID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.32, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(Cl)ccc3Cl)s2)cc1
InChIKey: UQWDZUGWVSACHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.4, ALogP 4.95, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C/C(Cl)=C/c2ccccc2)CC1
InChIKey: ITBQDFODUGQQNH-QINSGFPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.81, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIKey: BLTHRMHGSVYDRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.4, ALogP 4.68, HBA 4, HBD 0, PSA 43.1, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: NFCWSCJCICLRQJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.52, ALogP 5.5, HBA 6, HBD 0, PSA 58.7, QED 0.39
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCC5(CC4)OCCO5)ccc3n2)CC1
InChIKey: HWBGLSXJYJXXED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.63, ALogP 3.22, HBA 6, HBD 1, PSA 53.1, QED 0.71
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1
InChIKey: RWBSJSBJUPUTQS-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 282.3, ALogP 1.7, HBA 4, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): COc1cccc(OCc2cc(C3Nc4ccccc4C(=O)N3Cc3ccco3)ccc2OC)c1
InChIKey: NTIGBXWDDFPULP-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 470.53, ALogP 5.64, HBA 6, HBD 1, PSA 73.17, QED 0.36
Compound (SMILES): CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: SQRALXIEVMYBLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 4.02, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: CZVIDOWCYBCYFZ-DHZHZOJOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 5.21, HBA 5, HBD 0, PSA 71.88, QED 0.46
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2n1
InChIKey: WZGQYWPPGKSFCL-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 395.48, ALogP 3.66, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: XSEMPCMUVDQREP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.38, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(C(C)(C)C)c(OCCCCN2CCCC2)c1
InChIKey: PGDQVXNYFYSOFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.46, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C
InChIKey: ZTEKRLVEYBSFJE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.31, ALogP 3.1, HBA 3, HBD 0, PSA 39.07, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIKey: YJQHFFGOLDNULQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 549.66, ALogP 2.55, HBA 10, HBD 2, PSA 139.82, QED 0.3
Compound (SMILES): Fc1ccccc1-c1nc(NCCCN2CCOCC2)c2ccccc2n1
InChIKey: PIRZAMYJPZQUGW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.44, ALogP 3.57, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: DTUMYMAAGFVQNR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.95, ALogP 3.97, HBA 6, HBD 0, PSA 79.16, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)C2C3CC/C=C\CCC32)cc1
InChIKey: YVWQXXBVWBEEKI-ARJAWSKDSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.39, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1
InChIKey: WPFFQKNXLYNFQR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.9, ALogP 2.84, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(C)(=O)=O
InChIKey: IHIQYGVSTMRSCP-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 390.46, ALogP 1.92, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccccc1Cl
InChIKey: BUPVYWQNWQEVNC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.85, ALogP 4.27, HBA 5, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ZQKHMHSNNAKSAK-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 347.42, ALogP 2.74, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(F)cc2)cc1
InChIKey: SDROROYBHLPSCV-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 451.49, ALogP 4.67, HBA 5, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): CCc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1
InChIKey: CDGKGDCWWUOFRT-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 427.55, ALogP 5.02, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): C[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: YNRUNZYNJNHUAC-MQNRADLISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.5, ALogP 3.09, HBA 3, HBD 2, PSA 85.51, QED 0.59
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: IVHBDHBBOZNGKR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.46, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: DHGZGEFJUNCWFT-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 385.49, ALogP 2.65, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(O)nc2ccccc12
InChIKey: CSXIAAHUKVKGOX-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 385.45, ALogP 2.75, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1sc1ccccc12
InChIKey: ZZNKBSABEMJNFL-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 399.93, ALogP 5.54, HBA 5, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: ASSMKQXMOSNVFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.48, ALogP 2.92, HBA 4, HBD 1, PSA 79.62, QED 0.81