lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCSc1nnc(NC(=O)c2ccco2)s1
InChIKey: ZBELOHMPUSLYEE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.35, ALogP 2.12, HBA 7, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): Cc1c(N=NC2=C(O)CCCC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: YNUZUYPGBODBTD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 3.09, HBA 7, HBD 1, PSA 88.95, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2
InChIKey: COOMVNSNQTZVQM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.54, ALogP 3.06, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): NC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: GSGCYZMWGQJNNC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.33, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccco1
InChIKey: LAUHYJXIRLADBR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIKey: DZSNJQUCTKIRGS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.27, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1
InChIKey: IITJFEVOEXSPSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.5, ALogP 2.81, HBA 9, HBD 2, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: CZMLEDCRYDEUBO-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: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.5, ALogP 4.1, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1
InChIKey: DHPGZBYSQINRCS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.53, ALogP 2.89, HBA 4, HBD 0, PSA 70.58, QED 0.79
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: YMMZNHJLDTYKIO-UPPCDBRESA-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 550.67, ALogP 2.43, HBA 8, HBD 2, PSA 137.1, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1
InChIKey: VYMLMGFLDWGKOR-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 416.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c1
InChIKey: IFCJHZPIQXTBIM-UHFFFAOYSA-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 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.42, ALogP 4.15, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: BALVZQNRCVCMBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.39, ALogP 5.53, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC
InChIKey: JUNRINYOIHIGJU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.38, ALogP 3.71, HBA 8, HBD 3, PSA 118.59, QED 0.34
Compound (SMILES): CC(=O)c1ccc(-c2csc3ncnc(Sc4nnnn4C)c23)cc1
InChIKey: QKHLQNOWIOHATO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.45, ALogP 3.24, HBA 9, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HPHDDBBUBPLLKJ-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 312.37, ALogP 2.75, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccccc2F)nc1N
InChIKey: LIZQKYXYZLYHFT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.23, ALogP 1.08, HBA 6, HBD 1, PSA 87.21, QED 0.82
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)o1
InChIKey: NDEJWVRHGZZGFX-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 348.24, ALogP 4.28, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): Cc1c(O)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: OFZFFQWLPRCQOI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2
InChIKey: FYKHBBWYNPHTRP-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 325.32, ALogP 2.18, HBA 5, HBD 3, PSA 88.69, QED 0.8
Compound (SMILES): Cc1nnc(NCc2ccncc2)c2ccccc12
InChIKey: LFEXMJZEKORYPG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.31, ALogP 2.95, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-]
InChIKey: DSYZZZRDJKULRI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.27, ALogP 1.88, HBA 6, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccccc1
InChIKey: PAXVTQTZQGGPFN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.27, ALogP 5.43, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1[nH]nc(C(=O)Nc2cc(F)ccc2C)c1[N+](=O)[O-]
InChIKey: SQBVPYAEGLPVPN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.24, ALogP 2.03, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIKey: XLWJSCSRFPBMMF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.64, ALogP 2.97, HBA 6, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: HPOVLKMMKKJBON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 5176.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.28, ALogP 3.33, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc(OC)cc1)OCO3
InChIKey: VOAHJZJUPVCJAN-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 568.7, ALogP 3.97, HBA 9, HBD 1, PSA 111.99, QED 0.18
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)nn1C
InChIKey: YYRIMQHQEDUOIG-FCEKVYKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.57, ALogP 4.24, HBA 4, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: FZBVZPYKCUGUNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.56, ALogP 2.42, HBA 6, HBD 1, PSA 101.62, QED 0.72
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1
InChIKey: DTHRCRINDDAFTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.47, ALogP 3.85, HBA 8, HBD 1, PSA 107.67, QED 0.51
Compound (SMILES): CC(c1ccccn1)N(Cc1ccco1)C(S)=Nc1cccc(F)c1
InChIKey: DTYGUMFGNRJXSW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 4.99, HBA 3, HBD 1, PSA 41.63, QED 0.4
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(O)cc3)sc2c1
InChIKey: OGACSBPYQLLQNH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CCOc1ccc(CN(C)C(S)=NCc2ccc(OC)cc2)cc1
InChIKey: JXODNTVETCVODE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.48, ALogP 4.01, HBA 3, HBD 1, PSA 34.06, QED 0.47
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CCC2
InChIKey: KALDDSYHOFURCX-WYMLVPIESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.38, ALogP 5.41, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCc3ccccc3)CC2)cc1
InChIKey: LDVPTIIUGHMDAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 391.56, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1
InChIKey: FQHOEIMAVGDPET-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.33, ALogP 1.05, HBA 6, HBD 2, PSA 90.31, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIKey: ONBUDKLINWBEKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.76, ALogP 3.16, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)ccc1OC(=O)c1ccco1
InChIKey: FOOQZHMMGPCXHC-DJCMSSBQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 502.53, ALogP 2.91, HBA 10, HBD 1, PSA 151.69, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: HLMMMHYZLIMZHC-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 458.5, ALogP 2.08, HBA 8, HBD 1, PSA 123.86, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: GABKOWKIAUWFRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.5, ALogP 3.91, HBA 9, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl
InChIKey: NQBNLJAZKSYVMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.97, ALogP 4.45, HBA 7, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): CCCN(Cc1cccs1)C(=O)Nc1ccc(Br)c(C)c1
InChIKey: VXXKQENDZYNDRC-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 367.31, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCOCCCNC(=O)Cc1cc(O)nc(O)n1
InChIKey: OEZHHXISYDPCAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.27, ALogP -0.03, HBA 6, HBD 3, PSA 104.57, QED 0.59
Compound (SMILES): COc1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: VMIFGCLMTUIMRX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  27113 nM (pChEMBL 4.566999912261963)
Descriptors: MW 308.34, ALogP 3.57, HBA 5, HBD 0, PSA 66.62, QED 0.81
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIKey: AJJSWLFENKXVOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.44, ALogP 3.39, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KBCMVZKQIWGJPL-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.54, ALogP 3.3, HBA 7, HBD 2, PSA 94.36, QED 0.45
Compound (SMILES): C=CCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: WPHHPIBKGFSCFA-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 353.42, ALogP 2.56, HBA 6, HBD 2, PSA 72.4, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NCc3ccccc3)c3c2cnc2ccc(F)cc23)cc1C
InChIKey: UTRWBRQSTBHNOL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.51, ALogP 5.32, HBA 4, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): c1ccc2c(c1)CNc1ccccc1C2
InChIKey: YSHVGIKWUJCBLY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.26, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(C)N(C(=O)COC(=O)c1ccc(Cl)nc1)C(C)C
InChIKey: CJQRROUMHGQYDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.77, ALogP 2.54, HBA 4, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PAMSSFRAZPTHSI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.28, ALogP 1.4, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccco1
InChIKey: TXHRCMKCCUUPHC-XYOKQWHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: FKADNBRTKJTMNF-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 375.84, ALogP 3, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccs2)ncc1S(=O)(=O)c1ccccc1
InChIKey: ZOFKXFRJOCNUGK-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 475.62, ALogP 6.14, HBA 7, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2ccccc21
InChIKey: YIZXFZVLAQOAOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.3, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccc(N2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: IBUBXELDBJBYIQ-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.46, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Clc1cccc(CSc2ccc(-c3cccnc3)nn2)c1
InChIKey: ZZJXHXPGBMGTSE-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 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1
InChIKey: SLIIHTSTQKYFDX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.45, ALogP 4.32, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)s1
InChIKey: JUEHSVKZYVNCMJ-VBKFSLOCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.55, ALogP 2.48, HBA 9, HBD 3, PSA 150.46, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: PRERTPZNIPPBIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1
InChIKey: QNIHSSNCRDRMIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 2.45, HBA 6, HBD 1, PSA 78.67, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccnn1C
InChIKey: FYAIGCZBRGMVDP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.28, ALogP 1.02, HBA 5, HBD 1, PSA 64.74, QED 0.84
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIKey: VQBUREUAMXKMHN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.43, ALogP 1.56, HBA 10, HBD 1, PSA 107.71, QED 0.66
Compound (SMILES): CC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: PJYGEDZOTPBYQG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.34, ALogP 2.85, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCC(O)COCC1CC=CCC1
InChIKey: DIMHCPUPJMZIFO-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 333.38, ALogP 1.85, HBA 4, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIKey: ITIXPPCFQQTDCH-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 437.52, ALogP 2.95, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cn1c(N)c(/N=N\c2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O
InChIKey: DXHQOEXYYLJONN-NXVVXOECSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.35, ALogP -0.27, HBA 9, HBD 2, PSA 154.9, QED 0.74
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIKey: CBJHBEYCBQVFEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.44, ALogP 4.07, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1
InChIKey: ZNDLMMWGIFFBCM-FJTYRZEVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.54, ALogP 3.49, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Cc2cn3ccsc3n2)n(-c2ccccc2)n1
InChIKey: POLODSDKFZPSMC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: LUOFHHKBPHOEJL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.56, ALogP 4.43, HBA 8, HBD 2, PSA 107.2, QED 0.29
Compound (SMILES): N=C(NC(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1
InChIKey: WFVPMYYGTMFXMH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.25, ALogP 3.87, HBA 3, HBD 2, PSA 65.84, QED 0.48
Compound (SMILES): Fc1cnc(N2CCOCC2)nc1NCc1ccccc1
InChIKey: LTCNBFLDKXNPPN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.06, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): Cc1oc(-c2cccs2)[n+]([O-])c1C.Cl
InChIKey: CWZQNHJLLHKPRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.24, ALogP 2.26, HBA 3, HBD 0, PSA 40.08, QED 0.52
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1
InChIKey: ZUXPMPJPHIJOFZ-NZQKXSOJSA-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 475.55, ALogP 3.75, HBA 8, HBD 1, PSA 145.39, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: FANSIJGTNPAROL-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.37, ALogP 3.45, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1
InChIKey: YMRWZBOJHQJZBM-DNVCBOLYSA-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 363.42, ALogP 3.2, HBA 5, HBD 0, PSA 62.21, QED 0.84
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)c1C
InChIKey: REFRBECQNFNPRI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.44, ALogP 2.25, HBA 4, HBD 2, PSA 90.01, QED 0.83
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: DPQRPCLAEIJYJM-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 283.28, ALogP 1.73, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIKey: DSMUWGYKIYKUPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.54, ALogP 5.47, HBA 5, HBD 1, PSA 49.64, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: NSFUXCLNICGTSQ-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 249.31, ALogP 1.6, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1
InChIKey: GYZNQIQZTIPLPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 2.8, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NN=C(S)Nc2ccccc2)cc1
InChIKey: ZXTQBJSOXBDTSR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.37, ALogP 2.74, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Cl-]
InChIKey: FBMBHVUGZJVISH-UHFFFAOYSA-M
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 344.27, ALogP 4.74, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)c1
InChIKey: YDYLSJVZSQKVIN-ZHACJKMWSA-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 345.4, ALogP 4.38, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIKey: YRBRHTTZVGUDSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 530.68, ALogP 1.93, HBA 9, HBD 0, PSA 108.71, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)CS/C2=C\[N+](=O)[O-])cc1
InChIKey: AOIKBISFFCTHDO-WDZFZDKYSA-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 266.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.62