lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: VYBKTUCFFKTPCF-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.55, ALogP 4.31, HBA 5, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: MXJGTNPNGGFSJA-XLNRJJMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.44, ALogP 5.69, HBA 5, HBD 0, PSA 88.95, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1
InChIKey: HZNKNJCWLQLQMJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Induction of Rluc8-tagged and GFP2-tagged K-Ras G12V mutant (unknown origin) disruption extracted from HEK293-EBNA cells assessed as intracellular K-Ras G12V membrane anchorage disruption by measuring effective concentration measured after 24 hrs by BRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.58, ALogP 4.21, HBA 6, HBD 1, PSA 81.81, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c2c1
InChIKey: CXVCDUVJMVNJFG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.4, ALogP 5.46, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIKey: BQBORCXDKZDXKB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.26, ALogP 2.03, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: SERLBIBZSIBPHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.55, ALogP 4.41, HBA 7, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(OC)c1
InChIKey: BODDTBHDZXKEHQ-ATVHPVEESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.41, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: JWAFAIPREHUNKF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.39, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: OVIGTCMFIMKGGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.56, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NN=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: VARBSBLVXUAYRN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.49, ALogP 3.07, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: ATKPLDDGMIKJMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 24325 nM (pChEMBL 4.610000133514404)
Descriptors: MW 302.33, ALogP 4.99, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21
InChIKey: BKQACYCBLLJVJL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 455.35, ALogP 5.34, HBA 3, HBD 1, PSA 34.39, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BDUPTEXAYHRIKB-DHZHZOJOSA-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 292.34, ALogP 3.55, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1
InChIKey: UAZVMKDQOXQMQF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 329.34, ALogP 3.32, HBA 7, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccncc1)CCCC2
InChIKey: RDDCJKWXCSJOSQ-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 267.36, ALogP 3.18, HBA 4, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): CCc1ccc(/C=C/c2c[nH]c3ccccc23)[n+](CC)c1.[I-]
InChIKey: NYPNQQLXJCHAHA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.39, ALogP 4.21, HBA 0, HBD 1, PSA 19.67, QED 0.69
Compound (SMILES): N#CCSc1nc2nncc-2c(O)n1-c1ccccc1Br
InChIKey: CSYKWQGRWOVLDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.21, ALogP 2.85, HBA 7, HBD 1, PSA 87.62, QED 0.57
Compound (SMILES): Clc1ccccc1Sc1ccc(-c2ccccn2)s1
InChIKey: ZTIILLSXHISXTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.84, ALogP 5.61, HBA 3, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1Cc1ccco1
InChIKey: QGFFEGHKRRHRJZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 436.26, ALogP 4.89, HBA 4, HBD 0, PSA 63.66, QED 0.46
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1C
InChIKey: CLXZWRYEQAZNEI-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl
InChIKey: JVDQAMRTPQEOGT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.94, ALogP 4.05, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N
InChIKey: QIIMCPNTZSOJPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): Br.CCCCCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: PLQDKQBLMQQIMF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 4.37, HBA 5, HBD 1, PSA 63.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: PGXSGDSKKLJRNW-ATVHPVEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.35, ALogP 4.51, HBA 6, HBD 0, PSA 94.94, QED 0.29
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1
InChIKey: DTYJTYBLOKTMHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.38, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1O
InChIKey: AZQRWWJULWWLFG-WJDWOHSUSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.95, ALogP 3.1, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12
InChIKey: NZJYEHDRBBHUHM-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 344.39, ALogP 3.3, HBA 7, HBD 0, PSA 82.29, QED 0.29
Compound (SMILES): Oc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12
InChIKey: IKCQYPIFZFLJAS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.36, ALogP 4.13, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1
InChIKey: CMCFKXITKZPDJI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 37784.33 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.24, ALogP 2.53, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: YNUGWMQBQHUMLQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9435 nM (pChEMBL 5.03000020980835)
Descriptors: MW 362.35, ALogP 2.75, HBA 7, HBD 2, PSA 127.16, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCC(C)C3C)nc2c1
InChIKey: QHENIWDDCSMSFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 3.65, HBA 6, HBD 1, PSA 89.27, QED 0.73
Compound (SMILES): CCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2
InChIKey: BDWZKZLRIUWYJC-KHPPLWFESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.57, ALogP 4.34, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1Cl
InChIKey: AOJSNRHUFWTPQF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.71, ALogP 3.28, HBA 6, HBD 0, PSA 57.9, QED 0.75
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: YRFHFTBLQARMCG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 262.27, ALogP 3.34, HBA 3, HBD 1, PSA 58.89, QED 0.54
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccco2)cc1
InChIKey: JUZZNNFBSVVHNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 2.33, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Cl)n1
InChIKey: QONSHDZKTISOTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.8, ALogP 3.97, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: FYVREVGMPQTGQB-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 459.91, ALogP 4.92, HBA 5, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)cc1
InChIKey: CEQVFOSJISSDJR-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.84, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCCCC1
InChIKey: WDAVIQBJLVXQGA-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_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 5428 nM (pChEMBL 5.260000228881836)
Descriptors: MW 251.76, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Nc1nn2c(-c3ccccc3)cc(O)nc2c1N=Nc1ccc(O)cc1
InChIKey: NLSRKKJKTCDJPW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3912 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.35, ALogP 3.81, HBA 8, HBD 3, PSA 121.39, QED 0.49
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1
InChIKey: TYNJPKWWVKKUQA-ISFDWQSPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.45, ALogP 3.75, HBA 7, HBD 1, PSA 96.18, QED 0.65
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1
InChIKey: MKKFBMMVSZMAGN-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.36, ALogP 3.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC
InChIKey: YMTLZDIQSYWFLZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: HQGLOCBEIOZESH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.7, ALogP 1.91, HBA 6, HBD 3, PSA 96.95, QED 0.78
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: IXRJMJJIIIJPOS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.52, ALogP 2.57, HBA 9, HBD 0, PSA 95.99, QED 0.6
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1
InChIKey: HXTFIGICUCNFCV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20606 nM (pChEMBL 4.690000057220459)
Descriptors: MW 292.12, ALogP 0.41, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIKey: ANWDYFXKENUGIE-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 324.29, ALogP 3.37, HBA 6, HBD 0, PSA 91.56, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N
InChIKey: WEZNDFHHRQIFQS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.27, ALogP 3.6, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C/c2ccccc2)C1=S)Nc1ccc(C(=O)O)cc1
InChIKey: JQYDWIFEFYUJLG-GHRIWEEISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIKey: YCJJLPCSOSFAJA-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  10533 nM (pChEMBL 4.9770002365112305)
Descriptors: MW 429.52, ALogP 3.22, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1
InChIKey: HJKNTECFBOMCNX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.78, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)o1
InChIKey: ZGHFSUBSMRTDOK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 3.1, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCCC1
InChIKey: KXKUJXHQKMLKTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.43, ALogP 4.63, HBA 6, HBD 0, PSA 115.82, QED 0.48
Compound (SMILES): O=C(Nc1nccs1)c1cn2ccccc2n1
InChIKey: AZKRMACHMNKWOA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.28, ALogP 2.04, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: ZELFHSXQFBBQEA-VKAVYKQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.55, ALogP 4.26, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1ccc2c(C)cc3nnc(S)n3c2c1
InChIKey: PSFXBSNENTWMFO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20650 nM (pChEMBL 4.684999942779541)
Descriptors: MW 245.31, ALogP 2.49, HBA 5, HBD 1, PSA 39.42, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: ZXOFRJDBDUMWCO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: DTZDSNQYNPNCPK-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 392.55, ALogP 5.74, HBA 2, HBD 2, PSA 24.06, QED 0.35
Compound (SMILES): COc1c(N2CCN(C(S)=NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: RJUHANIGRUFSBE-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 524.62, ALogP 4.18, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): Nc1cc2nsnc2cc1Br
InChIKey: CDEJXRZSAIZTRF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.09, ALogP 2.04, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIKey: VFOJARAWXFZJMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.67, ALogP 3.34, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3cc(C)ccn3c2=O)cc1
InChIKey: MWYMANQQXPIBJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 1.94, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccccc1F
InChIKey: AGZGXFFVXGTAGS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.78, ALogP 4.52, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: NCJQKGAMIKLLJP-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21
InChIKey: GIPJCFAHAXFZET-OQLLNIDSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.35, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZJTSYYRVMQIOTN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.51, ALogP 2.97, HBA 7, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4ccccn4)C3)ccc2c1
InChIKey: VPVJRVWCHZULAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.49, ALogP 4.3, HBA 4, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: LBDLOHYNNFRLSD-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 496.38, ALogP 2.51, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WAUBPIYCKFHHSE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.79, ALogP 3.9, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): Cc1ccc2nc(O)c(CNC(C)(C)C)cc2c1
InChIKey: HOZUKIFSZBTIBO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.34, ALogP 3.14, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1
InChIKey: UNBQJKNRUZDGIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F
InChIKey: WERYBLQJNJVGPJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1
InChIKey: XXDAXGKPCUCYLG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCOc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1
InChIKey: JMRZHSPRCJICDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.83, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1
InChIKey: APXMTYYQEZNMLA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.29, HBA 4, HBD 2, PSA 77.24, QED 0.43
Compound (SMILES): CN(C(=S)NC(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: GLZUBTVQVDFHLM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.85, ALogP 3.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC(=O)c1scc2c(O)cc(C(F)(F)F)nc12
InChIKey: DFQIXQDYVCVGCQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.22, ALogP 2.81, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)cc2nc1O
InChIKey: DILNJUBBTOUFLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.53, ALogP 3.13, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): CC1CN(C)C(C)c2c1oc1ccc(N)cc21.O=C(O)/C=C/C(=O)O
InChIKey: JCHMIIDLAIEDAB-WLHGVMLRSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 230.31, ALogP 3.12, HBA 3, HBD 1, PSA 42.4, QED 0.71
Compound (SMILES): Cc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: ATZFJFSDKLYBSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 1.88, HBA 9, HBD 1, PSA 126.53, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: WKSZIBZOOSVTRT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.32, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: FXJLWLDIEQRBNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2
InChIKey: BOLXNUKGWDVNGT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.32, ALogP 2.68, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ZUHNSEPBGTTZQI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.36, ALogP 4.59, HBA 6, HBD 0, PSA 78.88, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1
InChIKey: HNCBLYGQFOIUEM-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 360.35, ALogP 2.28, HBA 7, HBD 1, PSA 129.48, QED 0.66
Compound (SMILES): CCCCCNCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YBMQPRPNGHLDAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.44, ALogP 4.68, HBA 3, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIKey: SECHALKBMBKLAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.47, ALogP 4.79, HBA 7, HBD 1, PSA 119.21, QED 0.28
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)cc1
InChIKey: NKPNQUGCYMLOHH-YBEGLDIGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.4, ALogP 3.49, HBA 6, HBD 2, PSA 80.15, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: LAPXHZKZQZQERG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 103.4, QED 0.64
Compound (SMILES): c1ccc(Nc2cccc3c(Nc4ccccc4)cccc23)cc1
InChIKey: GEHFKQUFZVTGAM-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 6.33, HBA 2, HBD 2, PSA 24.06, QED 0.46
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc(O)c2ccc(Cl)cc2n1
InChIKey: HRZBMEULQXMSLK-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 402.86, ALogP 3.27, HBA 5, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)N1CCCCC1
InChIKey: NKXFAOSUPLKINK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.42, ALogP 2.9, HBA 6, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1
InChIKey: OBTSIEKAKVFLGE-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  50650 nM (pChEMBL 4.295000076293945)
Descriptors: MW 491.5, ALogP 4.18, HBA 7, HBD 0, PSA 106.53, QED 0.29