lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1
InChIKey: XMUGJPMMHPJRRS-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 321.34, ALogP 3.53, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIKey: RTGJNUGZZJCEHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.52, ALogP 4.3, HBA 7, HBD 2, PSA 104.36, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: CGBZFSLGBCECLY-OUKQBFOZSA-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 310.35, ALogP 3.66, HBA 3, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1
InChIKey: XFZHGLGVKSCEBI-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1040 nM (pChEMBL 5.982999801635742)
Descriptors: MW 385.89, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): c1ccc(N(c2ccccc2)c2nc(N3CCCC3)nc(-n3ccnc3)n2)cc1
InChIKey: VTRDOUXFVDTUID-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.46, ALogP 4.13, HBA 7, HBD 0, PSA 62.97, QED 0.52
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: XUMNCGLQAXIZJU-MMPACVFLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.47, ALogP 3.73, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): CCC(C)C(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O
InChIKey: MKLSGYFZQOELAG-GCLPMJKTSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 582.69, ALogP 3.03, HBA 9, HBD 3, PSA 158.72, QED 0.18
Compound (SMILES): Cc1cc(NCCN2CCCCC2)n2c(nc3ccccc32)c1C#N
InChIKey: WHSAPMKHSXPSFA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 3.57, HBA 5, HBD 1, PSA 56.36, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCc1ccco1
InChIKey: BNABOEWFWSCFTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.51, ALogP 3.51, HBA 7, HBD 1, PSA 77.13, QED 0.37
Compound (SMILES): O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
InChIKey: MJEFZJLSMDPVDN-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. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.82, ALogP 4.64, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCSc1nc2c(sc3ccccc32)c(=O)n1C(C)C
InChIKey: KFHDEJIQRFTVHD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.44, ALogP 4.3, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=C(CN1CCc2ccccc2C1)c1cccs1.O=C(O)C(=O)O
InChIKey: AXEPRGZCZHQQJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.36, ALogP 2.99, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Sc1nccn1-c1ccc(Cl)cc1
InChIKey: QJWMVYCYPCPSKK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 210.69, ALogP 2.81, HBA 3, HBD 1, PSA 17.82, QED 0.72
Compound (SMILES): CC1CCN(CCCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)CC1
InChIKey: AWDQLAZEVFJFJQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.96, ALogP 2.82, HBA 3, HBD 1, PSA 55.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-]
InChIKey: SFMYHAGRXPTNBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.26, ALogP 1.73, HBA 7, HBD 0, PSA 112.29, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIKey: QWZWIBSKPSYXBG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 353.33, ALogP 2.49, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br
InChIKey: FRGDCWYBTGNNGW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.34, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C#CCOc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cc(Br)cc1OC
InChIKey: BNZSXSBVKOHPTN-PLNGDYQASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.19, ALogP 2.75, HBA 8, HBD 2, PSA 127.84, QED 0.41
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QJHJGARUACNUDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.85, ALogP 2.52, HBA 6, HBD 1, PSA 118.85, QED 0.58
Compound (SMILES): C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: IDFWCOJJUOSFLV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.52, ALogP 5.53, HBA 8, HBD 0, PSA 61.42, QED 0.2
Compound (SMILES): Cl.c1ccc(-n2nnnc2SCc2cn3cccnc3n2)cc1
InChIKey: IVUZMCDTJRYYGD-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 309.36, ALogP 2, HBA 8, HBD 0, PSA 73.79, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey: VBGZIFPIMKZNKF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.82, ALogP 2.48, HBA 7, HBD 2, PSA 136.87, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)NNc1ccc(Cl)cc1
InChIKey: MCKPRJFTTCSNAQ-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): C=CCNC(S)=Nc1c(N)n(C)c(=O)n(C)c1=O
InChIKey: VKGNWQBGGWPETD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.33, ALogP -0.64, HBA 6, HBD 3, PSA 94.41, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=O)CCCc2cc(-c3ccc(OCC)cc3)on2)cc1
InChIKey: JIZKMULGPCBBBJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.47, ALogP 5.1, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): FC(F)(F)c1cnc2c(c1)nc(S)n2-c1ccc(Cl)cc1
InChIKey: KWSYAGJYCKWYCI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.73, ALogP 4.38, HBA 4, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC2CCCc3ccccc32)c(C)c1
InChIKey: ZLCARINOZIQANT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.52, ALogP 3.57, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): CCOCc1nnc(NC(=O)COC)s1
InChIKey: RZMYDQFSRGNADK-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 231.28, ALogP 0.66, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CCCc3ccccc32)o1
InChIKey: AVSDBHAIRHRXQQ-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 255.32, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O
InChIKey: BJYLPCZINYCZTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.48, ALogP 3.15, HBA 6, HBD 0, PSA 86.05, QED 0.47
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCc2ccccc21
InChIKey: NMVLHCGZYNMSRC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.37, ALogP 4.6, HBA 5, HBD 0, PSA 63.64, QED 0.48
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCc2ccccc2C1
InChIKey: MKHOOOHNOYEQPO-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 320.35, ALogP 3.25, HBA 4, HBD 1, PSA 66.57, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)cc1
InChIKey: HRMLGALMEFEADK-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.53, ALogP 4.73, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: KFSGQTBZORVWCO-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 367.4, ALogP 1.84, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: PADGOLRYXKBYHE-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 342.83, ALogP 4.72, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIKey: VZFNHCMFVIFYTG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.35, ALogP 4.12, HBA 6, HBD 1, PSA 103.84, QED 0.52
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nccs2)nc1O
InChIKey: LFAPHVROMSKBIF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.34, ALogP 1.07, HBA 8, HBD 2, PSA 100.89, QED 0.81
Compound (SMILES): COCCNC(=O)CSc1nc(-c2ccccc2)cs1
InChIKey: STIGYNWLNNWHTG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.43, ALogP 2.66, HBA 5, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1
InChIKey: VVUHZLZSCSATED-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 462.96, ALogP 5.67, HBA 7, HBD 0, PSA 72.96, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2C1c1ccc(C)o1
InChIKey: DVCJGFJRSDTNCH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.46, ALogP 5.04, HBA 5, HBD 2, PSA 84.06, QED 0.76
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1O
InChIKey: HXHOTSLYZSSUAA-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 372.49, ALogP 2.49, HBA 6, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIKey: ABIGPTDIQKRVCS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.87, ALogP 5.16, HBA 5, HBD 1, PSA 83.6, QED 0.5
Compound (SMILES): O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: HSSSICCFPIJNLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.43, ALogP 4.42, HBA 5, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): COC(CNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1)OC
InChIKey: QYLRKIHRULRGJM-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.59, ALogP 2.35, HBA 8, HBD 1, PSA 110.97, QED 0.56
Compound (SMILES): Fc1ccccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: QWDSKAUNEGUKKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.78, ALogP 4.19, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Cc1cc(C)cc(N(C(C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIKey: TXQVLMOPOXSIRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.54, ALogP 3.46, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCCC1=C/C(=C/c2ccc(-c3ccccc3OC)o2)C(=O)O1
InChIKey: RIIYKTIFYMSKGL-SEYXRHQNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.6
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCc1ccco1
InChIKey: AFQXALDHNWDYKN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 2.36, HBA 5, HBD 1, PSA 64.24, QED 0.79
Compound (SMILES): CN(C)C(CNC(=O)c1coc2ccccc2c1=O)c1ccccc1
InChIKey: JLZLMWRCAYNLCV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 2.83, HBA 4, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: POTVBFJSNUDUDW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.57, ALogP 4.95, HBA 5, HBD 1, PSA 79.19, QED 0.64
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: DUEAGAZSJQWTKX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.36, ALogP 3.77, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCSCC4)c-3nc2c1
InChIKey: WOXFGGOJJDWFQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.36, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: XCTWFMBJFYZYFU-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 370.54, ALogP 5.68, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: LSIDXXDTOUCCEV-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 375.88, ALogP 4.06, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(F)cc1
InChIKey: ZCRVHSPMHWSJDQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.39, ALogP 3.67, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIKey: PSPSTURWXHONRF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: IUCPCKJLTFURHH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.86, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21
InChIKey: NNYSWRJXUQDNCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.6, ALogP 3.32, HBA 6, HBD 0, PSA 61.68, QED 0.61
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: XWZGMOYPVSWYOT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 312.39, ALogP 4.35, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): COc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIKey: AWGSHONTSWHLEI-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 348.43, ALogP 5.11, HBA 5, HBD 1, PSA 54.18, QED 0.72
Compound (SMILES): CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)cc1
InChIKey: MQHLVDMDFXGTRF-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.8, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1
InChIKey: VWDIXGPHJUFQHH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 316.36, ALogP 3.9, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: HXSIZEOGQLCMAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.62, ALogP 4.48, HBA 4, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: MAFDVQFXODFPNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 328.41, ALogP 1.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: DPMQPJCMFDVIGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 435.55, ALogP 4.69, HBA 6, HBD 1, PSA 72.28, QED 0.76
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1cccs1
InChIKey: YGVAVKISCMUVEJ-SREVYHEPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1NCCN1CCOCC1
InChIKey: ABRILHATNOGHDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 1.87, HBA 7, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): O=C(O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIKey: MSLFKVXEVUPXNZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 2.27, HBA 6, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIKey: JAGQMILDYKUIJT-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 371.78, ALogP 2.53, HBA 7, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: SEGLAWATTIYIHB-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 508.42, ALogP 4.98, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): Cc1ccc2[nH]nc(C(=O)N3CCCC(C(=O)c4ccc(Cl)cc4)C3)c2c1
InChIKey: MGZKLERXCKVDRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.86, ALogP 4.26, HBA 3, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): COCCCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIKey: RGXGKLJAESVPGG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.62, ALogP 2.88, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CCC(C)NCCOc1ccccc1C.O=C(O)C(=O)O
InChIKey: VHFZTJUAHHMLNF-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 207.32, ALogP 2.76, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: MYAVWDWCPDAHTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.53, ALogP 2.45, HBA 7, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C
InChIKey: LCWFGQXQIBCKSX-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 330.39, ALogP 3.8, HBA 4, HBD 1, PSA 76.11, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)[nH]n2)cc1OC
InChIKey: HFTOYQMRSXCBIE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 3, PSA 96.47, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCC1
InChIKey: SLFOTQIGIXJPPD-SOFGYWHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.3, ALogP 2.49, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2nccn2C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: XIFWDNXQRCQEKK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.38, ALogP 3.95, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): NC(=NO)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: DFIBKKCZVMHTRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.44, ALogP 3.04, HBA 7, HBD 2, PSA 103.76, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: NXNODTTYFRMCBL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.43, ALogP 3.61, HBA 6, HBD 1, PSA 101.78, QED 0.45
Compound (SMILES): Cc1cnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: PETQNGKAFAHVEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c4c(c(=O)oc23)CCCC4)C1
InChIKey: JZGHSGDMSTWICS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.42, ALogP 3.61, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIKey: WJWLLHNCKPUFJY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.38, ALogP 3.52, HBA 5, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1
InChIKey: INTSQZUMZLIXHH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.32, ALogP 1.13, HBA 7, HBD 0, PSA 73.56, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c(C)c1
InChIKey: UBPWTMRTAPQRQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)cc1OC
InChIKey: DOKBOXQBDXUACD-HZHRSRAPSA-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 483.59, ALogP 3.24, HBA 7, HBD 2, PSA 89.13, QED 0.44
Compound (SMILES): CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIKey: LMYKVWZXWLGRLD-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 341.36, ALogP 3.22, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIKey: USMZCNQQHNSQOQ-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 388.49, ALogP 5.24, HBA 4, HBD 0, PSA 42.43, QED 0.47