lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UQPXRNOLELDKTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.2, ALogP 3.66, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: UUIRMVHYJSMKCW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 2.34, HBA 6, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1
InChIKey: KNSBKQZVZJPCGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 3.35, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: UFHWVWRZLRXBCC-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 433.49, ALogP 5.26, HBA 6, HBD 1, PSA 85.61, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1
InChIKey: NNRHKJRBSBNBHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.18, ALogP 3.73, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIKey: KPFNUQRZWYZPGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.62, ALogP 3.53, HBA 7, HBD 0, PSA 96.61, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCc2ccccc2C)cc1OC
InChIKey: WEAUDVYRSQEZOK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.42, ALogP 1.99, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCC1CCCO1
InChIKey: JLNNUDJPLDUYQM-JLHYYAGUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 25328 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 1.32, HBA 6, HBD 1, PSA 87.73, QED 0.65
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F
InChIKey: XKGHTRBZHJCNNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.22, ALogP 3.09, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(O)C1Nc2cc(Cl)cc(Cl)c2C2C=CCC12
InChIKey: CBCFDRNSQSSDPC-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 284.14, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O
InChIKey: GWYMSEVUCVMJFZ-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 294.31, ALogP 2.48, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Oc1cnnc(SCCc2ccccc2)n1
InChIKey: QAXYJUSPGKNJBF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 233.3, ALogP 1.91, HBA 5, HBD 1, PSA 58.9, QED 0.82
Compound (SMILES): O=C(O)c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: JOPBIBGSCKPRBR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 246.26, ALogP 4.28, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Br.O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc(Br)c1
InChIKey: HJTCVLQJDDJZAH-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 388.27, ALogP 3.48, HBA 5, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): Cn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: KGKJVIXKDVUIRC-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 431.54, ALogP 2.31, HBA 6, HBD 1, PSA 88.48, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCc2cccnc2)c1
InChIKey: PUJQRNWLZOKULI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.34, ALogP 2.57, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIKey: OGVAUWNGPKDAGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.32, ALogP 3.8, HBA 4, HBD 2, PSA 86.29, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1
InChIKey: XQZQWLGTSKZEBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 4.17, HBA 5, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
InChIKey: IJGOPTLPHMHUQD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.47, QED 0.37
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1
InChIKey: QIKFFADORFWJDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 4.43, HBA 8, HBD 2, PSA 106.34, QED 0.37
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1
InChIKey: PHMQTEFASBURGQ-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 378.25, ALogP 2.97, HBA 5, HBD 0, PSA 63.16, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C
InChIKey: CXSNBANDSJMFSV-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 384.48, ALogP 2.2, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIKey: GOGZEKGEJOCXIK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: YQLSIQJUIGXXSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 2.56, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIKey: IKVBVRXRCHJSEN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.23, ALogP 3.65, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): COCCCNc1nc(S)nc2cc(OC)c(OC)cc12
InChIKey: HXBFVIANZMOYHK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.39, ALogP 2.38, HBA 7, HBD 2, PSA 65.5, QED 0.46
Compound (SMILES): COC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIKey: DOEYEWKFJDCWRZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.35, ALogP 1.18, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cl.N=C(N)SCP(=O)(c1ccccc1)c1ccccc1
InChIKey: BTRNDXBAUDLQKH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 290.33, ALogP 2.58, HBA 3, HBD 2, PSA 66.94, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HWYBGIDROCYPOE-UDXSKONJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  30960 nM (pChEMBL 4.508999824523926)
Descriptors: MW 764.95, ALogP 3.61, HBA 11, HBD 7, PSA 212.67, QED 0.15
Compound (SMILES): COc1cc(C(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc(OC)c1OC
InChIKey: LGPQUQMQIVMBQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.46, ALogP 2.91, HBA 8, HBD 1, PSA 113.3, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)CC2)cc1
InChIKey: JHZUIVMZHSBIGN-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.5, ALogP 3.17, HBA 6, HBD 0, PSA 75.88, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(OCC(O)CSc2nc[nH]n2)cc1
InChIKey: GELABSIHEHAUTB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.42, ALogP 2.63, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
InChIKey: NEUWVBXCHXXJBB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.37, ALogP 4.65, HBA 6, HBD 2, PSA 118.25, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: ZTWDOLCMYNFAIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.34, ALogP 3.77, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): Cc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2
InChIKey: OYUMERJRBPSDQK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.75, ALogP 1.96, HBA 6, HBD 0, PSA 60.14, QED 0.81
Compound (SMILES): COc1ccc(C(=O)SC2=NCCS2)cc1
InChIKey: MXMFOQSQHFGSNC-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 253.35, ALogP 2.67, HBA 5, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1
InChIKey: BPXYTVXFCIMWIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.45, ALogP 1.17, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1OC
InChIKey: GRAMWMDGUOJYQH-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 438.49, ALogP 1.71, HBA 9, HBD 0, PSA 94.84, QED 0.55
Compound (SMILES): COc1ccccc1-c1cnnc(S)n1
InChIKey: APSKKVOUINJWGP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 219.27, ALogP 1.84, HBA 5, HBD 1, PSA 47.9, QED 0.78
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)o1
InChIKey: NMBOEFINAOYAEI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 2.3, HBA 6, HBD 1, PSA 105.4, QED 0.86
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCCCC2
InChIKey: KDFGYUFFWXLHOI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.53, ALogP 5.22, HBA 4, HBD 2, PSA 50.69, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2nccnc12
InChIKey: KVWYAPOIKUCYKK-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 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: LJIXFKYMVKQURL-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 360.5, ALogP 3.17, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)cnn2c1O
InChIKey: HSALFZCTIQAWPD-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 311.34, ALogP 2.52, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NCCC2=CCCCC2)no1
InChIKey: AAXJCMUPNOBCPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.3, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): N#Cc1c(N)sc2c1CCN(CCc1ccccc1)C2
InChIKey: NEZXGGXPFJZLFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.4, ALogP 2.8, HBA 4, HBD 1, PSA 53.05, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(-c2nnc(O)c3ccccc23)cc1
InChIKey: RJOUBGFUZVHYNA-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 294.31, ALogP 3.18, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: DXTXBZSXPGRDKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: RAGPHPKLMUQNPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.6, ALogP 4.71, HBA 4, HBD 3, PSA 82.68, QED 0.36
Compound (SMILES): O=C(O)CCS(=O)(=O)c1cccc2cccnc12
InChIKey: ZUYFSGCCMSGAGN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.29, ALogP 1.48, HBA 4, HBD 1, PSA 84.33, QED 0.9
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)N1CCCc2ccccc21
InChIKey: LVRHABGQKFQNCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.39, ALogP 3.39, HBA 5, HBD 0, PSA 64.68, QED 0.68
Compound (SMILES): O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: SCSVRNHOICUGEX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.4, ALogP 2.61, HBA 5, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): NC(=S)NCCCC(N)C(=O)O
InChIKey: BKGWACHYAMTLAF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 191.26, ALogP -0.99, HBA 3, HBD 4, PSA 101.37, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: LRYVGXVFMXCYKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 4.35, HBA 5, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)C4CCCO4)ccc3o2)c1
InChIKey: FGCHSXIKNLFXNO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): NC(=NOC(=O)c1ccc(Cl)cc1)c1nonc1N
InChIKey: YALSIULNZSVFFZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.66, ALogP 0.78, HBA 7, HBD 2, PSA 129.62, QED 0.37
Compound (SMILES): c1cncc(Nc2nc(-c3ccncc3)cs2)c1
InChIKey: SQCNBGBUKCWMFH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZSRFTFRKSIWCLX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.96, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1cccc2c1cnn2C(=O)Nc1ccc(Br)cc1F
InChIKey: WAZYNBMTLTZHDU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.18, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CCn1c(NN)nc2sc3c(c2c1=O)CCC3
InChIKey: SAPOAWAJCQDOGC-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 250.33, ALogP 1.25, HBA 6, HBD 2, PSA 72.94, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1C
InChIKey: SLIIYKZKTBJQNC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.58, ALogP 4.94, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2
InChIKey: JSMADQHZSMCFFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.32, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N1CCN(Cc2ccccc2)CC1
InChIKey: FRRWUUVFTQGBDJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.93, ALogP 4.38, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): COc1ccc(CCN(C)C(=O)CSc2ncnc3sccc23)cc1OC
InChIKey: PEQRLXJWIJRQGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.53, ALogP 3.5, HBA 7, HBD 0, PSA 64.55, QED 0.42
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc2ccccc2c1
InChIKey: MDIBTKNVTKMQTD-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 291.37, ALogP 2.3, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: YEMNHTMAEPPCQS-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 437.42, ALogP 6.1, HBA 4, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1
InChIKey: ZBRAFXVMZJCCDS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.57, ALogP 4.33, HBA 11, HBD 1, PSA 120.62, QED 0.21
Compound (SMILES): CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1
InChIKey: OIAUCAQMWHRNSK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.46, ALogP 3.62, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)C)c(=N)n(Cc4ccncc4)c3nc12
InChIKey: HKZHFCQAUFSCMS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.02, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)cc1
InChIKey: WTWQIRJUIIBKBL-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 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CN(C)Cc1c[nH]c2ncnc(O)c12
InChIKey: FSNZECMQDRKXMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 192.22, ALogP 0.73, HBA 4, HBD 2, PSA 65.04, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OCC)c1
InChIKey: IPDRWFFACWUSQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.35, ALogP 2.69, HBA 6, HBD 1, PSA 94.59, QED 0.81
Compound (SMILES): O=C(CN1CCCCC1)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: RPOCCHVMTFTPNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.89, ALogP 3.88, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): COc1ccc(C2CC3=Nc4ncnn4C(c4ccccc4)C3=C(O)C2)cc1
InChIKey: COWFTLXHROQOOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.43, ALogP 4.35, HBA 6, HBD 1, PSA 72.53, QED 0.74
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)CCC/C1=C\c1c[nH]c2ccccc12
InChIKey: RLLCDKHIGZPCSC-UNZYHPAISA-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 352.44, ALogP 5.87, HBA 1, HBD 2, PSA 48.65, QED 0.44
Compound (SMILES): COc1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1OC
InChIKey: HMZXLCKUQUILES-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 354.49, ALogP 5.61, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: BKQHNAPNAZAKMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4ncccc34)C2)o1
InChIKey: WSIDLQLYEZZISI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.52, ALogP 4.44, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): CC(C)Cn1cnc2c(SCc3ccc(Cl)cc3Cl)nc(N)nc21
InChIKey: MLXSKOFAXKBMOL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 382.32, ALogP 4.66, HBA 6, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): O=C1NC2=C(C(=O)CCC2)C(c2ccc(OC(F)F)cc2)N1
InChIKey: SDWXJVAZKRQTAY-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 308.28, ALogP 2.65, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC
InChIKey: ZFOQHBUHIOLSMG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 502.61, ALogP 4, HBA 7, HBD 2, PSA 123, QED 0.45
Compound (SMILES): COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1OC
InChIKey: OHZPISBHTAFUOG-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 507.6, ALogP 1.46, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1ncccc1C
InChIKey: OSSZXLXXFTUBTA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.82, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CN1CCC(O)(c2cccs2)C(C(=O)c2cccs2)C1
InChIKey: IZGIMADVKMVTHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.44, ALogP 2.83, HBA 5, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1O)c1c(O)nc2c(c1O)CCCC2
InChIKey: IPNKQEXEZCHFKE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.31, ALogP 2.33, HBA 5, HBD 4, PSA 102.68, QED 0.64
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1
InChIKey: HELQIQVXHCTBIY-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 452.61, ALogP 5.55, HBA 7, HBD 1, PSA 91.81, QED 0.51
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c(O)c2ccccc21
InChIKey: NPXKTBYOGCWHNX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 2.85, HBA 5, HBD 3, PSA 91.56, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21
InChIKey: BAOCIJFZZVYABX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.22, ALogP 3.19, HBA 3, HBD 1, PSA 57.82, QED 0.92
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2
InChIKey: KMNOFSOLNBJELW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.47, ALogP 3.51, HBA 5, HBD 1, PSA 67.87, QED 0.76