lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: PZJURAQRLPSVOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.47, ALogP 3.84, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIKey: SQHZDLDRIMPJDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.62, ALogP 4.84, HBA 8, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1
InChIKey: GOJLZNOXJZAQDY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.41, ALogP 1.6, HBA 6, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): CCC(C(=O)NCc1ccco1)n1nc(-c2ccc(OC)cc2)ccc1=O
InChIKey: LJZNDNPHWOGFBH-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 367.41, ALogP 2.78, HBA 6, HBD 1, PSA 86.36, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1
InChIKey: MADSILDGUOMWBI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.49, ALogP 5.15, HBA 7, HBD 1, PSA 124.84, QED 0.19
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: MVFXEQQDOLNKJS-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 416.5, ALogP 4.89, HBA 6, HBD 0, PSA 61.19, QED 0.25
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O
InChIKey: GGVWRPCIKKOFML-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.31, ALogP 3.94, HBA 5, HBD 1, PSA 88.33, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)CCc3ccco3)c(C)n2n1
InChIKey: VCINWMGQKDKGHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.55, ALogP 4.68, HBA 6, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
InChIKey: KTTAQVUVZWEFEQ-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 307.78, ALogP 3.45, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: FGPQHXPCZCZXMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.33, ALogP 1.22, HBA 8, HBD 1, PSA 119.83, QED 0.66
Compound (SMILES): CN(CC(=O)N1CCOCC1)C(=O)CSc1nc2ccccc2s1
InChIKey: ZOELMQHDGGKUMG-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 365.48, ALogP 1.71, HBA 6, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WVQODCPXOCIDGU-VMPITWQZSA-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 351.41, ALogP 1.45, HBA 5, HBD 3, PSA 114.43, QED 0.57
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIKey: MYODLMXVGCTVEB-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 350.42, ALogP 2.91, HBA 5, HBD 1, PSA 56.92, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccoc2C)n1
InChIKey: MQSPSHBJLCZCOJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2onc(C)c2Cl)cc1
InChIKey: XGTYSBLRNQWNOZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.69, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCC1SC(NC(=O)c2ccc(Cl)c(Cl)c2)=NC1=O
InChIKey: QBMPAHXTZPYQRR-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 317.2, ALogP 3.13, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: PJDUFKAOMSSNDM-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 324.81, ALogP 4.39, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: JGYONLFUWWKGJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CFIBLWVDSOULEN-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  9511 nM (pChEMBL 5.021999835968018)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1
InChIKey: NLBCTXFSWJUTED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.67, HBA 6, HBD 1, PSA 50.91, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3ncnn23)cc1OC
InChIKey: UTXCODWBMMXAMI-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 411.26, ALogP 4.24, HBA 6, HBD 0, PSA 61.54, QED 0.5
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC
InChIKey: ZHKJMOMXIMPUDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 2.97, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIKey: ORONAIOYWXJTOY-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 336.46, ALogP 3.43, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): Cc1cccc(-c2nc(NCCCN(C)C)c3ccccc3n2)c1.Cl
InChIKey: LODPYXMNWBWYLR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.44, ALogP 3.97, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)cc1
InChIKey: VSDQVGRKPJRDGJ-JLHYYAGUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 81530 nM (pChEMBL 4.090000152587891)
Descriptors: MW 309.32, ALogP 3.85, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S
InChIKey: VUKDEDOJFYPNSZ-QINSGFPZSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 343.45, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=C(O)c1c(O)nc2c(oc3ccccc32)c1-c1ccccc1
InChIKey: UDIMHEDOWCIESR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.29, ALogP 4.05, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: WXMAKWBPFWKZLJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 23616 nM (pChEMBL 4.630000114440918)
Descriptors: MW 351.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: UJVSHAAHIHWJAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 3.46, HBA 6, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)c1
InChIKey: NRFCCJOWINZJFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.42, ALogP 2.44, HBA 5, HBD 3, PSA 113.18, QED 0.53
Compound (SMILES): Nc1nc(Br)c2c(F)cccc2c1-c1ccc(Cl)cc1
InChIKey: BOFIIENWQLWQQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.61, ALogP 5.04, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CC(C)c1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: SIVCAUIKASCNMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 77.78, QED 0.51
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HKRSQINTDQRCSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.48, ALogP 3.28, HBA 4, HBD 1, PSA 52.23, QED 0.73
Compound (SMILES): CC1(C)C(c2ccccc2)=[N+]([O-])CN1O
InChIKey: DUFGGHRGHRZDBI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.25, ALogP 1.43, HBA 3, HBD 1, PSA 49.54, QED 0.56
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCCN3S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: ZURWZTBINVJXDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.59, ALogP 3.33, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=NC(=O)C3CC3c3ccccc3)c2c1Br
InChIKey: YOPPNVGYQQWBPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.26, ALogP 5.36, HBA 3, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): CCC(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(F)cc1
InChIKey: WHPNNXAXEIXYRD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.43, ALogP 3.09, HBA 8, HBD 2, PSA 96.95, QED 0.64
Compound (SMILES): CC1CCC(NC(=O)Cn2ncc3ccccc32)CC1
InChIKey: PSNKLUJXFSXFFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)N5CCCCC5)CC4)cc(C)nc23)cc1OC
InChIKey: GEDAHFYNBRUSSU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67037 nM (pChEMBL 4.173999786376953)
Descriptors: MW 477.61, ALogP 4.26, HBA 7, HBD 0, PSA 72.2, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1
InChIKey: AVIFZYFFLFOKAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.43, ALogP 1.62, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: GBFSFYSCDBSPJY-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 319.36, ALogP 3.67, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIKey: LUFMHBQKBGNKAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.55, ALogP 4.45, HBA 7, HBD 0, PSA 111.42, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccs3)ccc2N2CCOCC2)cc1
InChIKey: ZXJBJNJTEUILRC-PKNBQFBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.61, ALogP 4.05, HBA 7, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PUWMLRCVOXXELS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.86, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccco4)c(=O)n1c23
InChIKey: DQFXWNIWPSXMTC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.35, ALogP 2.88, HBA 5, HBD 2, PSA 84.47, QED 0.76
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: JDXXSQANIQRGPD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.54, ALogP 4.42, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: KCAHKDBPSZBWQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.45, ALogP 3.23, HBA 6, HBD 0, PSA 80.05, QED 0.34
Compound (SMILES): O=C1N=C(NO)S/C1=C/c1cccnc1
InChIKey: GHVRBCSTTHRDKE-QPJJXVBHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.24, ALogP 1.03, HBA 5, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O
InChIKey: DPYCWARASYONDZ-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 456.6, ALogP 2.83, HBA 10, HBD 0, PSA 77.95, QED 0.43
Compound (SMILES): CCN=C(S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YBGFEAYNEIPQNN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.4, ALogP 3.95, HBA 2, HBD 3, PSA 53.07, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: QDJGGXIGDCDRMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.4, ALogP 3.38, HBA 5, HBD 1, PSA 102.2, QED 0.53
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2ccccc2n1
InChIKey: IXPDWKSPNLAKQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 3.11, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): O=C(NC(=S)N1CCCCCC1)C1CC1
InChIKey: QRNVRXMGOXUJPO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 226.34, ALogP 1.67, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: UZIYXWRXLDDTDS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.38, ALogP 3.42, HBA 7, HBD 0, PSA 94.27, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br
InChIKey: NHGYAWZTGZBJHT-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 329.26, ALogP 2.52, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: ILDZPNJBIOTOEO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.27, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIKey: PAYXZGZVZQRNNU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 390.48, ALogP 3.1, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: LWFKAUBYCJNQTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.91, ALogP 5.46, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2
InChIKey: IXEQQNFCNYLXPU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.3, ALogP 2.38, HBA 5, HBD 0, PSA 63.21, QED 0.68
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ROYJSAZENLUHDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.57, ALogP 2.28, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C(=O)C2C)cc1
InChIKey: QEKAOJAAOCFDGO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.43, ALogP 3.41, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIKey: OFVBSVFXIZZKOL-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 448.53, ALogP 2.56, HBA 9, HBD 2, PSA 109.42, QED 0.36
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UEFGKXVYGPGTCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.51, ALogP 3.62, HBA 6, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)COC
InChIKey: GFNAPRNKVNGSSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 3.44, HBA 7, HBD 0, PSA 88.34, QED 0.58
Compound (SMILES): CSC1=NCCN1CCOc1ccccc1.I
InChIKey: JCFWKZBGMDPCGO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 236.34, ALogP 2.1, HBA 4, HBD 0, PSA 24.83, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCCC4C3=O)c2)CC1
InChIKey: YBSFFYSGINYJRF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.54, ALogP 1.38, HBA 6, HBD 1, PSA 108.49, QED 0.67
Compound (SMILES): CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O
InChIKey: WIIXNBWAIWINKE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: KZCRENSGALAUQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.37, ALogP 3.57, HBA 4, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12
InChIKey: OTRCWLKKIFZUPH-SAPNQHFASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 390.44, ALogP 4.2, HBA 6, HBD 0, PSA 73.48, QED 0.33
Compound (SMILES): Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: XSOOYTWLQLUBLV-SDNWHVSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.5, ALogP 3.92, HBA 8, HBD 0, PSA 89.66, QED 0.58
Compound (SMILES): COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1
InChIKey: AKNHFZVXJDNNJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.33, ALogP 3.45, HBA 6, HBD 0, PSA 74.97, QED 0.66
Compound (SMILES): C#CCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: UTNBDQZOZKSNCM-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 230.29, ALogP 2.77, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OCC)cc2)sc2c1CCN(C)C2
InChIKey: BIMLJFOKLXMOEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.57, ALogP 4.34, HBA 6, HBD 2, PSA 63.16, QED 0.32
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIKey: GCQOYVWMKMFUKV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.77, ALogP 2.59, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: OZBIHDSQLSLZSQ-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 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CCOC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1
InChIKey: DTQVPWUALIPZLF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.3, ALogP 2.01, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: UOBPZFOFEWZPQK-XCVCLJGOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.65, ALogP 2.07, HBA 7, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/NCC(c3ccco3)N3CCCC3)c3ccccc3C2=O)cc1OC
InChIKey: KLTYFVLHAGCPAY-OQKWZONESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.56, ALogP 4.25, HBA 7, HBD 1, PSA 84.25, QED 0.38
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1
InChIKey: IDFOBVTYXQNKLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.49, ALogP 3.1, HBA 5, HBD 1, PSA 92.78, QED 0.46
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: XLCNLMGLUGYIJN-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 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C
InChIKey: UTCGUCFDDFCNOK-UYRXBGFRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.52, ALogP 2.94, HBA 7, HBD 2, PSA 128.6, QED 0.49
Compound (SMILES): Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F
InChIKey: SADSOCDJWLWQQJ-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 310.28, ALogP 3.6, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: WFCSHHFALWMBGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.6, ALogP 4.61, HBA 7, HBD 1, PSA 105.4, QED 0.41
Compound (SMILES): Cc1nc(SC2CCOC2=O)c2c(C)c(C)sc2n1
InChIKey: DRTFKGMFRMJVSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.4, ALogP 3.02, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIKey: GYVAKRJEWZYIFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 3.78, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3nc(C)cc(C)c32)CC1
InChIKey: GPCQOXAELFIQER-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.51, ALogP 1.87, HBA 6, HBD 1, PSA 91.84, QED 0.82
Compound (SMILES): COc1ccc2c3ncn(CC4CCCO4)c(O)c-3nc2c1
InChIKey: ULDHIZXKOMDAHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 2.43, HBA 6, HBD 1, PSA 69.4, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIKey: NZRLBYAVNUTULU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 1.84, HBA 5, HBD 1, PSA 97.38, QED 0.88
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2ccccc2n1
InChIKey: JBAKEWNZBIVKFE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.36, ALogP 2.98, HBA 5, HBD 0, PSA 52.08, QED 0.48