lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2C)C1=O
InChIKey: HNNLQCQWVYSCGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccc(Cl)c(C)c1
InChIKey: JYCIAPZPVCQSNP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.77, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(SCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O
InChIKey: UMSGIMVEXVMBMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.5, ALogP 4.5, HBA 8, HBD 1, PSA 94.56, QED 0.24
Compound (SMILES): Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1
InChIKey: XNYLPEHDARLIIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.39, ALogP 3.53, HBA 5, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21
InChIKey: ZGKFLGVGABDSQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 430.26, ALogP 2.56, HBA 5, HBD 3, PSA 100.43, QED 0.56
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: YYQCPOWZMNFGSQ-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 314.34, ALogP 1.17, HBA 5, HBD 2, PSA 80.56, QED 0.89
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(N)c1C(=O)OC(C)C
InChIKey: RYUHXZXIQTUDFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.37, ALogP 2.77, HBA 6, HBD 1, PSA 78.62, QED 0.86
Compound (SMILES): NS(=O)(=O)c1c(Sc2ccccc2C(=O)O)ccc2ccccc12
InChIKey: CJWCCIBBLIHEJO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.43, ALogP 3.34, HBA 4, HBD 2, PSA 97.46, QED 0.74
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ccc(OC)cc3)c1=O)CCCC2
InChIKey: YUIPZUPLPRWDRU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.42, ALogP 3.1, HBA 5, HBD 2, PSA 80.56, QED 0.86
Compound (SMILES): COc1ccc(OCCSc2[nH]cnc3ncnc2-3)cc1
InChIKey: JRNBZRFZOCTWSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 2.48, HBA 6, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: GLWDKUGOBKLPAM-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 391.38, ALogP 2.96, HBA 7, HBD 1, PSA 103.43, QED 0.52
Compound (SMILES): COc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1
InChIKey: JYCABLGMXHFVLB-XSFVSMFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.42, ALogP 4.04, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1cccc(Oc2ccccc2N)c1
InChIKey: FIOLZDYDNLDKJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cc1csc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIKey: HQOCCUAIRPOHNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.49, ALogP 4.31, HBA 6, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): COc1cccc(Oc2ccc(N)cn2)c1
InChIKey: MZXBOWPVJDFSKP-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 216.24, ALogP 2.46, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: QFKJSQQSGRZHAG-RCCKNPSSSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 452.52, ALogP 3.86, HBA 7, HBD 1, PSA 97.76, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1OC
InChIKey: RHFVMSQSQBGRID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 2.33, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: DKKIFPJZIAESRV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.01, ALogP 4, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)[nH]n2)cc1
InChIKey: HRDCRGDKFGHPHP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.76, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1cc(=O)c2ccccc2o1
InChIKey: CYHQLWNMDRQAIK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.35, ALogP 3.3, HBA 6, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1
InChIKey: OTUNYECJFRNTMW-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 353.45, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CCl
InChIKey: NBIATHZNXOUSOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.93, ALogP 4.93, HBA 4, HBD 1, PSA 42.98, QED 0.49
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: NVSLSCZRXVATGJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.91, ALogP 3.96, HBA 6, HBD 2, PSA 88.91, QED 0.67
Compound (SMILES): COC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BQEGDYJVAVGWQV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.8, ALogP 1.57, HBA 6, HBD 1, PSA 84.4, QED 0.84
Compound (SMILES): c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1
InChIKey: XEMVIBHBAFSZDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1
InChIKey: UNTLCMWQYQVLSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.51, ALogP 4.14, HBA 6, HBD 0, PSA 85.53, QED 0.41
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1
InChIKey: VPJAKRLTEKEMCO-ASJDWODUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 2.6, HBA 6, HBD 0, PSA 79.28, QED 0.57
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1
InChIKey: GYRHMTXUWHKJPD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 2.71, HBA 7, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1
InChIKey: WFLQWQMYORDWLX-WQRHYEAKSA-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 488.01, ALogP 6.33, HBA 6, HBD 1, PSA 70.75, QED 0.25
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sccc3n2CC)cc1OCC
InChIKey: JCBNYRQBOBHTJJ-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 386.52, ALogP 4.49, HBA 5, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1
InChIKey: RMZISRYKSUXTJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.42, ALogP 4.58, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl
InChIKey: GWGAGRASMJECQT-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 297.14, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: SJJHLSHNFYZFLU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.34, ALogP 4.26, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1
InChIKey: WEOGYWCHMXAVEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DWLQQSQXUARJQP-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 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): Clc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1
InChIKey: RYISQSLNPJNSPR-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 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)cs1
InChIKey: BHWLTOYXZZECHF-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 351.48, ALogP 3.05, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: QHKZHPLCNDBAQP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: BQDGEDFIIGLRBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.29, ALogP 1.84, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LWNPBOWNHDJFJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.31, ALogP 3.02, HBA 6, HBD 2, PSA 111.96, QED 0.65
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: MFGVSLGNIKSJIW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.36, ALogP 3.5, HBA 5, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c3c2CC1(C)C
InChIKey: QHMUOEVTKHJYIA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.69, QED 0.63
Compound (SMILES): CCOc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIKey: NSDHFKSOTNRSEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.88, ALogP 4.11, HBA 6, HBD 1, PSA 93.94, QED 0.48
Compound (SMILES): Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIKey: MLOCYDGNBXFCBU-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6074 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.6, ALogP 5.08, HBA 3, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1
InChIKey: QBTGMKJIHVEGEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 450.55, ALogP 4.76, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1
InChIKey: BLCJTZSZUFVPMZ-WUXMJOGZSA-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 470.37, ALogP 5.04, HBA 5, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1C
InChIKey: NEEDOCMSIIYHBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 3.88, HBA 5, HBD 1, PSA 75.02, QED 0.64
Compound (SMILES): O=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1
InChIKey: HTHWIJDCOAXICQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.42, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccc1
InChIKey: RLBNCWOEQDYXSW-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 379.46, ALogP 4.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: NYOLDTNZXBODDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.89, ALogP 5.12, HBA 5, HBD 1, PSA 94.61, QED 0.51
Compound (SMILES): CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(F)cc1
InChIKey: NZZVNBNQOIWHKB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.3, ALogP 2.34, HBA 5, HBD 0, PSA 100.83, QED 0.47
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(C)c3)c2cc1OC
InChIKey: NYTUWWIBPCHWPE-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 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: UMXHULPOVLFJHP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.49, ALogP 3.83, HBA 7, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SC(C(C)=O)C(C)=O
InChIKey: TZJCMLRMAOJSIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 1.3, HBA 8, HBD 1, PSA 101.31, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1
InChIKey: MHKOWROBOVEKIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 542.6, ALogP 3.63, HBA 8, HBD 4, PSA 149.68, QED 0.25
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1
InChIKey: CNYWYYPTPREXIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: PYJIHFDSIJSSEA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 436.52, ALogP 3.24, HBA 8, HBD 1, PSA 114.63, QED 0.54
Compound (SMILES): CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1
InChIKey: RDTZHYIKUCEPIX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  596.65 nM (pChEMBL 6.223999977111816)
Descriptors: MW 401.51, ALogP 3.43, HBA 6, HBD 1, PSA 76.83, QED 0.73
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C
InChIKey: SEDOUZDXUVBHBG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.18, ALogP 3.26, HBA 5, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: UDWIDVDFYUJJAL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.49, ALogP 3.43, HBA 8, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1
InChIKey: GGQVQNMOOBASBA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.48, ALogP 2.07, HBA 5, HBD 2, PSA 104.39, QED 0.81
Compound (SMILES): COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C
InChIKey: ZEOGBFBQBNNAMC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.32, ALogP 3.4, HBA 3, HBD 0, PSA 31.23, QED 0.8
Compound (SMILES): COc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
InChIKey: FCAOOSMLUZTAOT-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 290.32, ALogP 1.92, HBA 4, HBD 1, PSA 86.36, QED 0.67
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2F)c(O)n1)N1CCCCCC1
InChIKey: YBNMMIVCRIQFDT-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 391.47, ALogP 3.11, HBA 6, HBD 2, PSA 86.55, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: VHPFJRJCFFRMJJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.43, ALogP 3.56, HBA 8, HBD 1, PSA 119.17, QED 0.45
Compound (SMILES): CSc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1
InChIKey: IPPBCTGMLSTPEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 2.56, HBA 6, HBD 2, PSA 85.83, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: GYDOEUQAVKHYAM-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 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): CCC1CC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-]
InChIKey: WYULJJZJESDBBZ-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.38, ALogP 3.51, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: HYSUGLKSRZLJMF-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 436.58, ALogP 3.57, HBA 6, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1C(=O)O
InChIKey: WZJICDDFBDLKPE-CMDGGOBGSA-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 371.37, ALogP 2.82, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCC3CCCO3)cc12.O=C(O)C(=O)O
InChIKey: DYDVMADZFQGJQF-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 466.58, ALogP 3.93, HBA 7, HBD 2, PSA 81.95, QED 0.44
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1
InChIKey: OARKARSCCJXROT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.81, ALogP 3.9, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cccc(C)c1
InChIKey: BUOCHIBEJUTSRW-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 353.45, ALogP 4.68, HBA 3, HBD 3, PSA 66.48, QED 0.28
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C
InChIKey: KLAZQONIONOFBK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.59, ALogP 5.18, HBA 7, HBD 1, PSA 80.64, QED 0.3
Compound (SMILES): CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1
InChIKey: KNUPSOQBRNCEBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.32, ALogP 1.76, HBA 6, HBD 0, PSA 85.28, QED 0.63
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: IGZYAPOKLQVVTJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.4, ALogP 3.13, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCCN1CCOCC1.Cl
InChIKey: RJGXIXIWFQVWJH-UHDJGPCESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 1.58, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIKey: WVHNBCMSLPMEJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.99, ALogP 2.85, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1
InChIKey: PKFPSCYJZUISCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.47, ALogP 1.7, HBA 7, HBD 2, PSA 118.8, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1
InChIKey: IQGOWYFXCFHXNR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.12, ALogP 2.82, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc([S+]([O-])CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HOPVGZYLIFZCOP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.43, ALogP 1.85, HBA 7, HBD 0, PSA 126.64, QED 0.3
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1
InChIKey: PTLOTUSEOGPICX-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 358.48, ALogP 3.02, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Cl)c2)no1
InChIKey: CKBMRUVXIVHHLM-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 434.84, ALogP 5.17, HBA 6, HBD 1, PSA 96.78, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: FGZVZXHVLOQRLE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.31, ALogP 1.38, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)COn1nnc2ccc(Cl)cc21
InChIKey: DQXDLAKLHQRPNT-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 346.77, ALogP 2.55, HBA 6, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: IURCXIQRULDEEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.32, ALogP 4.29, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2NCCc2ccccc2)n1
InChIKey: IHKPNUMZCJAYRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C1/C(=C/Nc2cccc(O)c2)c2ccccc2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: GSSZOHMKMACEQS-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.39, ALogP 3.76, HBA 6, HBD 2, PSA 88.1, QED 0.51