lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: JGTYCXDKDNRQQD-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 396.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: BWHIYSHELXNBAM-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 481.96, ALogP 5.26, HBA 5, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): Cc1cc(C)n(C(=O)CNc2ccc(C)c(C)c2)n1
InChIKey: MSCOQUBCKMDACL-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 257.34, ALogP 2.87, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COC(C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1
InChIKey: FWAILVCGWZFBNJ-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 424.52, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: APLLZXGLKNZHCC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.38, ALogP 3.52, HBA 5, HBD 1, PSA 76.61, QED 0.49
Compound (SMILES): Cc1cc(C)c2ccc(C(=O)O)nc2c1O
InChIKey: HNQUASTWMINBKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.22, ALogP 2.26, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2c1
InChIKey: ZGFQDRYLAABYHQ-BHBBQXGTSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38338 nM (pChEMBL 4.420000076293945)
Descriptors: MW 450.52, ALogP 2.65, HBA 6, HBD 2, PSA 114.21, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1
InChIKey: QHQSRZNZEVODOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.4, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.O=C(O)C(=O)O
InChIKey: PSRUQYPYODATPN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.48, ALogP 5, HBA 3, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: ZKKJIQYWHTXKBL-HOCLYGCPSA-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 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C(C)C)cc2)n2ncnc2N1
InChIKey: FLWRSRIBFREAKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.45, ALogP 3.72, HBA 6, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC
InChIKey: TYROICXAOZKXBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.45, ALogP 3.07, HBA 5, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIKey: NTBLKUKQLAUQNZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 3.53, HBA 6, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(C)=O
InChIKey: LUKBUDINODKYDJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.24, ALogP 0.97, HBA 5, HBD 1, PSA 81.7, QED 0.81
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XLUWHNQITVGYSZ-LKTVYLICSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 590.38, ALogP -0.32, HBA 8, HBD 5, PSA 208.78, QED 0.13
Compound (SMILES): CC(C(=O)Nc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: PSIJBKMRCGEQPU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP 4.1, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1NS(=O)(=O)c1ccccc1
InChIKey: NQMNTDNUBVEXTO-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 380.43, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C
InChIKey: XWIPVXKVUIBREP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.46, ALogP 2.81, HBA 6, HBD 1, PSA 89.87, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2)cc1.Cl
InChIKey: BXWZIKQNPHANGE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.47, ALogP 1.93, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: AGHAXTODSIUYPP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.35, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: USKZGRBTMDFZQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 3.59, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: JSSGXDIRXUDNIO-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.47, ALogP 4.62, HBA 7, HBD 1, PSA 102.53, QED 0.34
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1CC
InChIKey: ITAXHIZUICLTJO-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 281.38, ALogP 3.14, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2Br)nc2ccccc21
InChIKey: ONLFXGPJDNCLEY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.24, ALogP 4.46, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5cccs5)CC4)nnc(C)c3c2C)cc1
InChIKey: QCTRURXPFSAKNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.63, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): c1ccc(-c2onc3cc4c(cc23)OCCO4)cc1
InChIKey: YOYOMTNVZRVGIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP 3.27, HBA 4, HBD 0, PSA 44.49, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: NZOJWVJZJBDPDD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.62, ALogP 4.07, HBA 5, HBD 1, PSA 90.81, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1
InChIKey: CKPMXYDWQDTIMS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.49, ALogP 0.9, HBA 8, HBD 0, PSA 82.63, QED 0.65
Compound (SMILES): Cc1csc(N=C(S)Nc2cccc(Cl)c2)n1
InChIKey: BNYMXHNGRALRBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.81, ALogP 4.13, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIKey: MHZNQBRIUOEGKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.37, ALogP 2.32, HBA 5, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: OYXSOYGYIILAEU-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 467.57, ALogP 4.45, HBA 6, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1
InChIKey: OXTOCLMDIBMDEE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 451.44, ALogP 3.22, HBA 9, HBD 2, PSA 143.32, QED 0.43
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)no1
InChIKey: FDYWWOBXWBUXPF-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.36, ALogP 4.64, HBA 5, HBD 1, PSA 75.44, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C
InChIKey: MJMJZWPFBVYPGA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.46, ALogP 3.2, HBA 8, HBD 1, PSA 113.15, QED 0.42
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: NCPVUYUPILLWDP-MOSHPQCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIKey: HNYHIIOCCVTTND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 3.27, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): COc1ccc(C2NCc3ccc4c(c3-n3cccc32)OCO4)cc1OC.Cl
InChIKey: YCJIETCVSUYZHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 364.4, ALogP 3.42, HBA 6, HBD 1, PSA 53.88, QED 0.77
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C
InChIKey: KHLUOAZWYONYCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 1.62, HBA 7, HBD 1, PSA 87.85, QED 0.63
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccccc3)cc2c1
InChIKey: YDCKNTBIYVLWHG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1F)N1CCc2ccccc2C1
InChIKey: UYZAKJDKBOGDFM-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 270.31, ALogP 3.42, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)cc1OC
InChIKey: YPTKTZABLWCFMO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.6, ALogP 3.15, HBA 5, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(C)cc2)o1
InChIKey: DZSOZSKDCRRWNP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 259.26, ALogP 2.63, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)S/C(=C\c1cccc[n+]1C)N2CCO.[I-]
InChIKey: JQHJUECZZOUSPT-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.42, ALogP 2.72, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
InChIKey: QZSVUWSIYNPVEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.59, ALogP 4.49, HBA 9, HBD 0, PSA 68.86, QED 0.43
Compound (SMILES): Nc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: VPKOPYCVBGKMTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.23, ALogP 3.68, HBA 7, HBD 1, PSA 95.4, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N(C)C2CCCCC2)c1
InChIKey: MJYURYZEAPEONQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 290.43, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNc1oc(-c2ccco2)nc1C#N
InChIKey: SQVGKQSHJFMSQP-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 189.17, ALogP 1.85, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: PKTGIJSDEHZMAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.44, ALogP 2.01, HBA 5, HBD 1, PSA 88.85, QED 0.73
Compound (SMILES): O=C1NCCN1Cc1ccc(F)cc1
InChIKey: OOHDFNLJKBUHRQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 194.21, ALogP 1.35, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O
InChIKey: CQBNDRLFPWNOQE-ATVHPVEESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.63, ALogP 3.7, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1
InChIKey: FATJHSCHOFPPQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.48, ALogP 4.01, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1cc(N2C(=O)CCC2=O)n(-c2ccccc2)n1
InChIKey: DLEKLWNMFMWVMF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 255.28, ALogP 1.83, HBA 4, HBD 0, PSA 55.2, QED 0.77
Compound (SMILES): CNC(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: IQPWOVJACDCMBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.4, ALogP 3.96, HBA 4, HBD 2, PSA 80.57, QED 0.55
Compound (SMILES): CC(C)CN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: GHITWCLAQUVTBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.59, ALogP 2.55, HBA 6, HBD 2, PSA 104.43, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: VRAPZTFJWHSKHS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.88, ALogP 2.8, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COc1ccccc1CN1CC(C(=O)NCc2c(F)ccc(C)c2F)CCC1=O
InChIKey: OYYWMCOGXWGTKK-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 402.44, ALogP 3.34, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCCn1nc(C(=O)NC2CCCc3ccccc32)c2ccccc2c1=O
InChIKey: YYZJUMWDZWYVIA-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 361.45, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)c1
InChIKey: BWARQBDJEFAFOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.46, ALogP 4.87, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIKey: XUPWXLOPCYFDQV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1
InChIKey: KWBUJVRIYSTVPY-NTCAYCPXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.61, ALogP 2.92, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONQZRHQJXLXCGI-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 395.48, ALogP 3.35, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2=C3SCC(=O)N3C(N)=C(C#N)C2c2ccc(Cl)cc2)cc1
InChIKey: CCLUAQXWUJZGNI-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 452.92, ALogP 3.57, HBA 6, HBD 2, PSA 108.45, QED 0.73
Compound (SMILES): N=c1c2c(ncn1CCN1CCOCC1)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIKey: PIJBYDDOCXHZFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.13, HBA 6, HBD 1, PSA 63.37, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1
InChIKey: ZJAXFAMENQNAPP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.29, ALogP 3.88, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): Cc1ccc(NC=C2C(=O)CC(c3ccccc3Cl)CC2=O)cc1
InChIKey: WXYHPRJGXZBFQL-ATVHPVEESA-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 339.82, ALogP 4.66, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: CYDYZLAMHRNBAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.36, ALogP 3.9, HBA 7, HBD 0, PSA 104.1, QED 0.49
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)cc1
InChIKey: UHKVTDAMDJCTIL-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 308.32, ALogP 2.42, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: YCPQPVTUKBLFGX-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 430.53, ALogP 2.11, HBA 6, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): CC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: KDSPEYYWAFYITB-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 202.26, ALogP 2.11, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1
InChIKey: ZRWGLGKYCVWXCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 2.35, HBA 6, HBD 1, PSA 88.07, QED 0.83
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1
InChIKey: AFIUKPIKKLBRLF-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.52, ALogP 3.86, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIKey: UKVWFTDBYCGOFA-KRWDZBQOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.51, ALogP 3.18, HBA 4, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZNLGNSHCFAJSTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 5.32, HBA 6, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1
InChIKey: JWJJBNLDNFXLNE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: DCQQDGBPVNFMKM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIKey: ATOKFNWTTQFROS-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 329.31, ALogP 0.42, HBA 6, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: NLVFQPYQEZLWNX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.49, ALogP 2.17, HBA 7, HBD 1, PSA 84, QED 0.6
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)o1
InChIKey: UJALZUWGULLIEZ-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 327.39, ALogP 5.08, HBA 4, HBD 0, PSA 51.81, QED 0.53
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OAQPLTKFCVNYGE-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 401.51, ALogP 4.03, HBA 4, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc32)C1
InChIKey: XBVRGODRZFHYLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 2.76, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1cc(Br)ccc1OC
InChIKey: VHYZBCDJXQSZHD-YRNVUSSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.17, ALogP 2.67, HBA 3, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CC(C)CN=C(S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: RQJOQECENSPTND-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 395, ALogP 4.53, HBA 4, HBD 1, PSA 31.73, QED 0.47
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIKey: XJXAIYFFJNCVCF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 570.47, ALogP 6.14, HBA 8, HBD 1, PSA 107.25, QED 0.1
Compound (SMILES): COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12C
InChIKey: YTAQULCZDXWXPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.39, ALogP 3.67, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): Clc1ccc(Cl)c2sc(N3CCCC3)nc12
InChIKey: VKVXVSZEJHGECF-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 273.19, ALogP 4.2, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1
InChIKey: DMHWROJHDQJCCZ-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 312.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): C=C(C)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: IKCBCRSGPHZSSI-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 309.44, ALogP 4.68, HBA 4, HBD 0, PSA 30.19, QED 0.4
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: AKPKVAZBSUXKSJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.49, ALogP 2.52, HBA 8, HBD 2, PSA 125.2, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1
InChIKey: FFBROMLEGXOUHZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.38, ALogP 2.67, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CCOc1ccc(OCCCN(C)C)cc1
InChIKey: ATIHYTFPMAUMGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.32, ALogP 2.42, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: UHKBQVSZRYZCSE-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.23, HBA 3, HBD 1, PSA 41.46, QED 0.81