lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)N1CCC1CN
InChIKey: FPTNQKRYZXLXLB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 142.25, ALogP 0.82, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CC(=O)NC1C(OCCOc2ccc(Cl)cc2Cl)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: ALDVCNIWGUAYRR-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 536.36, ALogP 2.04, HBA 10, HBD 1, PSA 135.69, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccc(F)cc2)nn1
InChIKey: FSWLTVCGFNLBSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.31, ALogP 2.45, HBA 6, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2cc1C
InChIKey: RQMUJRQFJXFLLI-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 389.25, ALogP 3.89, HBA 4, HBD 2, PSA 75.36, QED 0.71
Compound (SMILES): COC(CNC(=O)C1CCN(C(=O)c2cc3oc(C)cc3n2Cc2c(F)cccc2Cl)CC1)OC
InChIKey: ZNWMYSXJXFEPAV-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 505.97, ALogP 3.97, HBA 6, HBD 1, PSA 85.94, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)cc1
InChIKey: KPILUSAHPYZUAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: JUCGMMKFWOTYGC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.57, ALogP 3.42, HBA 5, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cc(OC(=O)c3ccccc3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: USLHHZFPPOVRQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 5.69, HBA 5, HBD 0, PSA 65.74, QED 0.39
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: DSBARNQWTUSHCE-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 422.43, ALogP 4.89, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: LFSNGHFQQCNOCX-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 432.5, ALogP 5.73, HBA 6, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12
InChIKey: YFVNTODVGQDNFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.32, ALogP 3.28, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: TVLLGQMJESYNNZ-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 355.35, ALogP 2.41, HBA 6, HBD 1, PSA 103.06, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(C)cc21
InChIKey: CJHKRXLTRKXSKK-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 400.46, ALogP 3.55, HBA 6, HBD 0, PSA 81.87, QED 0.67
Compound (SMILES): COc1ccc(-c2sc(NC(=O)c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DTPSWEPQHXSUHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.5, ALogP 5.95, HBA 6, HBD 1, PSA 94.36, QED 0.29
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1
InChIKey: KIHYQCZUXFHRBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 394.52, ALogP 2.02, HBA 6, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): C(=C/N1CCCCCC1)\c1nnnn1-c1ccc(-c2ccccc2)cc1
InChIKey: YZULJWWBOANRNC-SAPNQHFASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 4.18, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccccc1
InChIKey: XYRBTHHVRJCWSY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.28, ALogP 3.09, HBA 5, HBD 1, PSA 89.54, QED 0.53
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1cc(CN(C)C(=O)c2cc(COc3ccc(C)c(C)c3)on2)on1
InChIKey: VVIRXQOCBHXUPO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 3.44, HBA 6, HBD 0, PSA 81.6, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3[nH]nc(C)c3c2=N)cc1
InChIKey: UYPRGZLHGONLMR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 438.94, ALogP 4.23, HBA 6, HBD 3, PSA 99.45, QED 0.32
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SLPTUIXYQXRNAL-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 433.56, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1F
InChIKey: JMJHNRJKAOXTIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.36, ALogP 3.81, HBA 3, HBD 1, PSA 42.21, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1OC
InChIKey: JDTDMOCFMJYSRB-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 349.39, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1
InChIKey: IDLNJBWGWCBVOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.54, ALogP 2.45, HBA 9, HBD 2, PSA 98.42, QED 0.7
Compound (SMILES): CN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: ZTXOKDSGOJNDCH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.55, ALogP 4.59, HBA 6, HBD 1, PSA 77.22, QED 0.61
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCc1cccc([N+](=O)[O-])c1
InChIKey: MOAHRJZJGJYJFO-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 303.27, ALogP 2.52, HBA 6, HBD 0, PSA 99.65, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccccn1
InChIKey: PVKGCZZLXAMCRZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.25, ALogP 2.04, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccco1
InChIKey: TWFQGWVUQQEESF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 3.39, HBA 7, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIKey: QSOSQAUZKVPWEA-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 407.42, ALogP 4.21, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1
InChIKey: YVYFREYQUFJWAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 2.51, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F
InChIKey: TXHRFMAJDMMYJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COCCCNc1ncnc2ccc(C)cc12
InChIKey: PUVCHUFJWGUBOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1
InChIKey: TXDMKMGDCVXDHD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 2.82, HBA 6, HBD 1, PSA 71.69, QED 0.77
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2nc1O
InChIKey: PHMQRVSWXLAVOU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 490.56, ALogP 3.26, HBA 10, HBD 1, PSA 115.49, QED 0.32
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(Br)cn3)C2=O)c1
InChIKey: VPAVQQFDSVGRKS-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.22, ALogP 2.73, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Cl)c1
InChIKey: FYRLJUJGNGSBEC-MFCZKXCZSA-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 414.85, ALogP 0.97, HBA 6, HBD 2, PSA 139.51, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LGJVKLUTYGHBNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.48, ALogP 3.81, HBA 7, HBD 2, PSA 140.78, QED 0.37
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIKey: HFVLIUXJZKBBHA-AATRIKPKSA-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 340.4, ALogP 1.3, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CCc1ccc(OCCCNC(C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: ZGCQRYAOMLBSQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.43, ALogP 1.93, HBA 5, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: ROWDABZTEOITHO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.8, ALogP 4.83, HBA 5, HBD 1, PSA 81.16, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2
InChIKey: LGONBBKGJJYKKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.39, ALogP 2.93, HBA 9, HBD 1, PSA 100.39, QED 0.67
Compound (SMILES): Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21
InChIKey: AITINQVEJBXDAD-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 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2C)cc1F
InChIKey: GAJGJRWSPSTJNW-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 367.81, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): C=C1C2CCC3[C@@](CC[C@@H]4C(C(=O)O)CC(OC5OC(CO)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C5OC(=O)CC(C)C)C[C@]34C)(C2)C1O.[K+].[K+]
InChIKey: IUCNQFHEWLYECJ-OYIHOGTQSA-L
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 726.82, ALogP 1.67, HBA 13, HBD 5, PSA 249.72, QED 0.09
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
InChIKey: KAWDNESXCVHVEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.29, ALogP 4.19, HBA 6, HBD 1, PSA 77.11, QED 0.41
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(F)cc3)c(C)o2)c1
InChIKey: ZWICLPUYOXQACD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.36, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(-c3cccnc3)ccc12
InChIKey: VQCWTUKUGCALAY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1692.79 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.31, ALogP 5.5, HBA 5, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(S)=Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1
InChIKey: IXXGNXFBKVKLJR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.66, ALogP 4.74, HBA 5, HBD 1, PSA 44.2, QED 0.34
Compound (SMILES): COc1ccc(C(NC(=O)c2cc(OC)ccc2OC)c2ccccc2)cc1
InChIKey: SYIBKYWIXGVQPD-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 377.44, ALogP 4.23, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): CS(=O)(=O)Cc1nc2ccccc2oc1=O
InChIKey: DWVQVQMJQGSFRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.25, ALogP 0.73, HBA 5, HBD 0, PSA 77.24, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)C(C)C)s1
InChIKey: HKHFJKDIJLFETH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 2.81, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=c1cc(-c2cccc(F)c2)[nH]c2ccc(Cl)cc12
InChIKey: ZLHJIDRVERIAMP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.69, ALogP 3.99, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21
InChIKey: STJDQUHURWGTBV-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 2.6, HBA 6, HBD 1, PSA 77.23, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: XGHZCHQRZSRQRK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 296.4, ALogP 4.35, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Fc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: DLVFOWXHKPEVTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.33, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1
InChIKey: MEUKFAYVRWAIJA-XDHOZWIPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1ccco1
InChIKey: LXCQXPGYOJWAAN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.19, ALogP 1.93, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: BQTQATUMRFBNDL-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 488.61, ALogP 3.85, HBA 5, HBD 1, PSA 65.12, QED 0.42
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIKey: GOTMOSURCUXNAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.57, ALogP 3.9, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): O=C(Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O)Nc1ccc(F)cc1
InChIKey: XOHNARPYYOQZLT-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 357.32, ALogP 1.92, HBA 5, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): CCCCCC(=O)c1ccc(O)cc1O
InChIKey: SKUFHZAEFGZSQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 2.86, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIKey: LFWDIDGZVCJVLC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.54, ALogP 3.59, HBA 7, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc32)cc1
InChIKey: KKKMSMOSASKKQD-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 397.5, ALogP 3.42, HBA 6, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC(F)F)cc1
InChIKey: UEYVKXNQDFBUIP-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 367.33, ALogP 2.32, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccncc2)n1
InChIKey: OAVLVWAQKVGNJC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 261.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CN(C)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HTLUETIFOCNYLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 1.99, HBA 6, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): CSc1cccc(NC(=O)c2cccc3cccnc23)c1
InChIKey: NCLOVGKMKKJEBH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 294.38, ALogP 4.21, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)OC3c3ccoc3)[C@]12C
InChIKey: VOUDTVRGPAGHGA-SFXMUXKVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: MLTNSRPISPULAW-CPNJWEJPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 30238 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.83, ALogP 4.24, HBA 4, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): Brc1ccc(-c2cn3ccccc3n2)s1
InChIKey: PCLHOEDIIPVWHU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.16, ALogP 3.83, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12
InChIKey: UUUWZAKEFLEUFZ-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 313.33, ALogP 2.86, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): Cc1ccccc1Cn1nnc2c(O)nc(C3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nc21
InChIKey: STHNGHFLDSSXIE-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 484.6, ALogP 4.6, HBA 7, HBD 1, PSA 97.03, QED 0.45
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc(C(F)(F)F)cc1
InChIKey: MEYSFDSZLXYRKT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.81, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1
InChIKey: ZLDRZKSIDOTMQQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.59, ALogP 3.54, HBA 7, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: RKYMAFVQPILVSG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.3, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FWFMRPRGROEKTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.86, ALogP 2.41, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: CQUSEXTURMSIFX-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 329.76, ALogP 3.98, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cn1cnnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ZRNQJQLQWJFRBQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.88, ALogP 3.53, HBA 7, HBD 0, PSA 76.52, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SZKLMAAQADMUGA-XCVCLJGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.46, ALogP 4.23, HBA 6, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): Cn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: DGDDSPZCIGFRME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): COc1ccc(N/C=C2\C(=O)NC(=O)N(Cc3cccs3)C2=O)cc1
InChIKey: ZYKBYMVWSFCXRR-NTEUORMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.33, HBA 6, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): CCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccoc1C
InChIKey: JJOMZZFOELISJK-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 364.47, ALogP 2.6, HBA 7, HBD 0, PSA 73.39, QED 0.7
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1
InChIKey: IWLNQHMTSAKSQU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.45, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cccnc1
InChIKey: KXURZPIILZXOIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCNC(=O)c1ccc(SC)cc1OC
InChIKey: VCWGBHQBCSITDV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.34, ALogP 2.56, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1
InChIKey: BFGBIOSVUMKPOD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.75, ALogP 4.07, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1Cl
InChIKey: RYVBEPFPNHAENK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.36, ALogP 2.43, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIKey: GHKAEQQTNJGAAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.4, ALogP 4.3, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC
InChIKey: KEYQKGVFVWKRMA-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 329.35, ALogP 3.17, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: RWLAXZHITDBUIU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.61, ALogP 3.37, HBA 9, HBD 0, PSA 72.2, QED 0.56