lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc(Cl)c2nc(N3CCCCC3)sc2c1
InChIKey: ZNHKZFSEGDXXMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.22, ALogP 4.59, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1
InChIKey: TVUFLAZHQLZOGN-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 442.9, ALogP 3.48, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc[nH]n2)c1
InChIKey: GGLBDHZEAFGWRL-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 292.32, ALogP 1.32, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
InChIKey: GUZSONRLTJXHCJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.45, ALogP 0.97, HBA 9, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIKey: VDVBWVDRBZPWKZ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31252 nM (pChEMBL 4.5)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: ZHQHGRVTIMVHLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.44, ALogP 3.8, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: INKSLJKETIBZQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): CCc1ccc2nc(N=C(N)NC(=O)c3ccccc3)nc(C)c2c1
InChIKey: RREIUSCTPHVGQL-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 333.4, ALogP 2.88, HBA 4, HBD 2, PSA 93.26, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1
InChIKey: BVYLZTRCMPYMEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.83, ALogP 2.01, HBA 4, HBD 1, PSA 79.62, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1
InChIKey: ZZXNWSABDOCEFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.55, ALogP 1.32, HBA 11, HBD 1, PSA 126.28, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1
InChIKey: RYYGQQKVEMFWTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.32, ALogP 6.5, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cc(Cl)ccc1Cl
InChIKey: ZNXCQDPJVDRPJT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.29, ALogP 4.57, HBA 5, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1cc2nc(S)nc(NCCc3ccc(C)cc3)c2cc1OC
InChIKey: VIORPVHNIUUNAI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.46, ALogP 3.9, HBA 6, HBD 2, PSA 56.27, QED 0.52
Compound (SMILES): CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: MQXGDOLOVNTENR-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 313.83, ALogP 4, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
InChIKey: PNNPDXTXHQHWMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.48, ALogP 3.68, HBA 7, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21
InChIKey: QAPGNKVYTHSMMC-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 292.4, ALogP 2.44, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
InChIKey: PAXGBSJCQFOZJE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2ccc(Br)cc2)no1
InChIKey: AMLKVXPTAPYDSE-VOTSOKGWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.15, ALogP 3.55, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: GHOJCTRMIBDVJN-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 414.51, ALogP 2.82, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIKey: GUGVRISZQQESDY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 404.49, ALogP 2.14, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2c1
InChIKey: JVQVEQFAICMWQS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.37, ALogP 3.65, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1
InChIKey: OABFTKPNJBYGAF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 3.13, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): c1ccc2[nH]c(SN3CCOCC3)nc2c1
InChIKey: GJTNIQIZAQUOJI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.31, ALogP 1.9, HBA 4, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: GVPGVDUUNVVLND-JXMROGBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): S=C(NCCSCc1ccccc1Cl)Nc1ccccc1
InChIKey: ZYVNVSXHLQNSKF-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 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: TUAZFWZUARZJBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 5.22, HBA 6, HBD 1, PSA 100.92, QED 0.37
Compound (SMILES): CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1
InChIKey: RRVSPDDSBFXOAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.44, ALogP 3.23, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)N(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: WQNABKDPRYUDMH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.51, ALogP 5.18, HBA 6, HBD 1, PSA 90.11, QED 0.33
Compound (SMILES): CC(=O)NC1Sc2ccccc2N=C1c1ccccc1
InChIKey: XOWGAZQAVFPSEI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3ccccc3[nH]2)n1
InChIKey: DNJFMIDNBNDNHI-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.33, ALogP 3.59, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CCc1nnc(NC2=NCCC2)s1
InChIKey: ITRCTAHZLSCBBQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 196.28, ALogP 1.7, HBA 5, HBD 1, PSA 50.17, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc(Cc2ccccc2)c1C
InChIKey: UZJOKXWIQORHNP-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 365.45, ALogP 4.69, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-MSUUIHNZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1OC
InChIKey: GCCPSXVRFJXTHA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.45, ALogP 3.17, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C1C=CC(=O)N1N(c1ccccc1)c1ccccc1
InChIKey: GNJRQNRUJSOHEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 264.28, ALogP 2.66, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Nc1ccc(-c2nnc(O)c3ccccc23)cc1N
InChIKey: YEICHOBCEQKGNQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.28, ALogP 2.17, HBA 5, HBD 3, PSA 98.05, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N2CCCCC2)cc1
InChIKey: FCVBJJOWDJUFNK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.63, ALogP 3.77, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIKey: BJLPCKSYCMHGKM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.82, ALogP 3.32, HBA 5, HBD 1, PSA 78.26, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: JRIAIQYDOJGFJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.62, ALogP 3.54, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(O)nc12
InChIKey: UZHXBLBWHKAGOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 3.92, HBA 9, HBD 3, PSA 119.13, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(N=Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O
InChIKey: GDXQTBCVFFUYAF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.24, ALogP 6.27, HBA 6, HBD 2, PSA 117.19, QED 0.28
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: MCIYJCSAOJOHTR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.46, ALogP 5.11, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S
InChIKey: JWTLHXXDAQOPIO-KAMYIIQDSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.42, ALogP 2.36, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2
InChIKey: CHOHAKUYRSDKKL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.4, ALogP 2.83, HBA 5, HBD 1, PSA 85.46, QED 0.49
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: JSQHBZDOTOUVSJ-BQYQJAHWSA-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 327.34, ALogP 3.24, HBA 6, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C
InChIKey: YWJYAWQVXOGURC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 300.39, ALogP 2.11, HBA 6, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12
InChIKey: PUDUORUICYAHQW-ACWWSVHNSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 492.84, ALogP 2.16, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: JWPBMKVTMOMOCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: YPBDGKTVHIVAJT-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 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1cccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1
InChIKey: XNFRVCICTVIBTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2
InChIKey: SSSLMUQMALNQOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(=O)N(C)C)c1C
InChIKey: AUDGWFIOBYFGCO-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 482.63, ALogP 5.41, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
InChIKey: LTTKIGSXIAQOSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.3, ALogP 2.55, HBA 3, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): Cc1ccc(N2NC(C)(c3cccs3)N=C2S)cc1
InChIKey: WEBCOONFHWQNNS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.43, ALogP 3.54, HBA 4, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): CCOC(=O)c1oc2cccc(O)c2c1C
InChIKey: NBTXBAOGAXOKEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 220.22, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OXUHCCPXOYBXRV-RLSJRWLLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 640.71, ALogP 3.85, HBA 8, HBD 2, PSA 125.2, QED 0.28
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIKey: DNDRVEHRFPURBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.47, ALogP 4.2, HBA 6, HBD 0, PSA 62.47, QED 0.43
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VPYFBCIKZIHNPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 5.06, HBA 7, HBD 1, PSA 111.43, QED 0.17
Compound (SMILES): O=C1CCCCC1Sc1nc2ccccc2o1
InChIKey: JPRIGKIPDGLRFZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.32, ALogP 3.43, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): Cc1nn2c(-c3ccncc3)nnc2c2ccccc12
InChIKey: OORANODXPOOSAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccccc2)C3)cc1.[Br-]
InChIKey: NYOMQUQGCKHUBQ-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 4.56, HBA 2, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)c1cc2ccccc2o1
InChIKey: UUJZTAWXRCVZEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): C=C(C)COc1ccc2oc(C)c(C(=O)OCCOC)c2c1
InChIKey: KJQZSKKHQUTQOK-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 304.34, ALogP 3.5, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccc(OC)c2)CCS1
InChIKey: GPDZLUNLXHMMLS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.34, ALogP 1.95, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIKey: PNKMFZBZJVQPQJ-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 326.31, ALogP 3.05, HBA 7, HBD 0, PSA 75.84, QED 0.71
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1
InChIKey: ACCCNIRLLPIOTR-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 386.46, ALogP 3.39, HBA 5, HBD 0, PSA 69.46, QED 0.69
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: WFSSXWCQSGFJKB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.81, ALogP 4.42, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIKey: YJTWDOOIFOBAGB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.42, ALogP 4.44, HBA 6, HBD 1, PSA 85.61, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIKey: HTQPOVOYPJSQTA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  1328 nM (pChEMBL 5.876999855041504)
Descriptors: MW 434.52, ALogP 3.96, HBA 7, HBD 1, PSA 97.01, QED 0.43
Compound (SMILES): Cc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: STJJHVNYJHEKLP-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 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIKey: SWQBUISJAVRRGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.2, ALogP 3.65, HBA 4, HBD 2, PSA 50.08, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccccc2)CC1
InChIKey: JFJQCQAUBVYCLI-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 353.45, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)o1
InChIKey: IAMHRPPKLKMNAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.31, ALogP 2.64, HBA 6, HBD 1, PSA 87, QED 0.85
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: HQBAIWLZZUAUBA-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.47, ALogP 5.31, HBA 4, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1c(C)cccc1OC3)CC2
InChIKey: BYBZEJVMDIQQLG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.55, ALogP 5.39, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KZKZYJUMDCTQPK-PICNGLBESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 571.67, ALogP 3.29, HBA 7, HBD 1, PSA 101.31, QED 0.42
Compound (SMILES): Br.Br.N=C(N)SCCc1c[nH]cn1
InChIKey: DOBOYMKCRRLTRF-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)NCCCc2ccccc2)cc1
InChIKey: OFUIGASSRLGSBB-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 268.36, ALogP 3.75, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1
InChIKey: KFWBPLWYFUKRBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.84, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1
InChIKey: HUSWUBDMYRAXRD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.63, ALogP 4.16, HBA 4, HBD 0, PSA 31.72, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: XSAHSIVQAXEDMZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.81, ALogP 2.66, HBA 6, HBD 0, PSA 71.7, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(N2CCCC2=O)cc1
InChIKey: GUMQBVGAPSISDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.38, ALogP 2.88, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: QBRHVORBTKVOQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.42, ALogP 3.37, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: WKPYAPIEMDFBJN-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 452.58, ALogP 4.34, HBA 9, HBD 1, PSA 89.19, QED 0.4
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QSDLLOZCZGCZKG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.66, ALogP 4.71, HBA 6, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIKey: HLCKKZZEVHWPPJ-DEOSSOPVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 575.67, ALogP 3.62, HBA 7, HBD 3, PSA 142.72, QED 0.33
Compound (SMILES): O=C(Nc1ccccn1)c1sc2cccc(F)c2c1Cl
InChIKey: QJFIHMHMBUXRIV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 834.26 nM (pChEMBL 6.078999996185303)
Descriptors: MW 306.75, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: XHWIRFKQZFSILU-GSYLNVQSSA-J
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: SJEZBQBUPQBCQW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 4.92, HBA 1, HBD 1, PSA 32.34, QED 0.79