lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2
InChIKey: ZFNPLZDIZOCWRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.57, ALogP 5.8, HBA 6, HBD 1, PSA 78.67, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: GBIIAMZKVUSMLW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.51, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)Nc1ccc(F)cc1F
InChIKey: MUCWUNVRZWXESS-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 304.26, ALogP 3.19, HBA 3, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): COC(=O)c1cc(O)c2c(C)nc(C(Cl)(Cl)Cl)nc2n1
InChIKey: WMNYPGZUPBLDHS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.56, ALogP 2.65, HBA 6, HBD 1, PSA 85.2, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1
InChIKey: CATAEANAAYNSTE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  551 nM (pChEMBL 6.258999824523926)
Descriptors: MW 462.28, ALogP 4.93, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: NUGRGXXRCSYGGA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.54, ALogP 3.03, HBA 8, HBD 3, PSA 130.51, QED 0.35
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnco2)cc1
InChIKey: FCBHZMILZLUAHR-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 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1
InChIKey: ZVORXNZIEPMLHF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.41, ALogP 2.77, HBA 6, HBD 2, PSA 89.59, QED 0.56
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C2CC2)no1
InChIKey: AYLXFAKDLYWWAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.5, ALogP 3.73, HBA 7, HBD 0, PSA 82.62, QED 0.55
Compound (SMILES): O=C(NNC(=O)c1cccc(Br)c1)C(=O)N1CCCCC1
InChIKey: NUOBYZPDBSUVHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.2, ALogP 1.22, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC)c(C)o2)c1
InChIKey: BLXSGSYBYHWKRS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.51, ALogP 3.23, HBA 8, HBD 1, PSA 116.96, QED 0.52
Compound (SMILES): Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: SVCRQRIFOGZORK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.99, ALogP 2.73, HBA 6, HBD 0, PSA 70.58, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: DBZCFPZXKFKUCZ-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 413.5, ALogP 3.91, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccn1
InChIKey: OAKYLJGMTYLVQK-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 305.72, ALogP 1.58, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: ZZBXIXQOQGVLKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 0.95, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): Cc1cccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2cccc(C)c2)c1.Cl
InChIKey: BAWPDVVDVUZGTK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: MSJLDKXCDPRWEB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.36, ALogP 3.63, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2o1
InChIKey: XRLOPRHBKXNCOW-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 362.84, ALogP 4.53, HBA 5, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1
InChIKey: UILQWCDDYAJXJZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.44, ALogP 3.03, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: PEMMDQSTUVDFAX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 2.11, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): COc1cccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)c1
InChIKey: VZKHWTBIZWZMSJ-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 439.5, ALogP 2.02, HBA 7, HBD 2, PSA 117.86, QED 0.64
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl
InChIKey: AYFNMHQVZVVGRJ-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 425.89, ALogP 4.18, HBA 6, HBD 1, PSA 101.78, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1
InChIKey: WGXCYXOTZCPXPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.3, ALogP 2.56, HBA 6, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)C(C)C)CC2)cc1
InChIKey: NLGYVQFKIDNUEE-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 479.04, ALogP 4.11, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: IMIULAFCJBJCMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 2.93, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21
InChIKey: JYLLDNBJNIBTAN-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 9213 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.83, ALogP 4.13, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: BDKXGYCFOKDGLF-XNTDXEJSSA-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 410.39, ALogP 0.8, HBA 7, HBD 4, PSA 137.07, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: LJCKRBBDADBJFX-VQHVLOKHSA-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 424.35, ALogP 4.22, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): N#Cc1cc(N)c(Nc2ccccc2)cc1C#N
InChIKey: YHBUVSOBPAXFTE-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 234.26, ALogP 2.76, HBA 4, HBD 2, PSA 85.63, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: DQWUKBFAOSIKEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.29, ALogP 3.59, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O
InChIKey: ZPEHRKQVKJECQN-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 424.53, ALogP 3.75, HBA 7, HBD 1, PSA 80.48, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: ZINJDAOAWWAALP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 3.46, HBA 6, HBD 3, PSA 104.67, QED 0.61
Compound (SMILES): COc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3)cc2c1
InChIKey: LOIMLXAZXSZWCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.5, ALogP 3.93, HBA 5, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIKey: VHRGUYDJLGOKGD-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 431.58, ALogP 4.38, HBA 5, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: YXQAZZBQYRAKRQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.73, ALogP 3.74, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: HPTRQYGGCRNYKM-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 476.58, ALogP 2.74, HBA 8, HBD 1, PSA 110.72, QED 0.45
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1Cl
InChIKey: SGQKIQHPQRWOFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.11, ALogP 3.3, HBA 5, HBD 3, PSA 105.44, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC3CCC2C3)cc1
InChIKey: RDSKNGRXGFLMMM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.42, ALogP 3.36, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(O)n2)n1
InChIKey: QXHVBAAMXAXLBM-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 441.54, ALogP 4.35, HBA 5, HBD 2, PSA 95, QED 0.49
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(C)o1
InChIKey: PXXMGPRGFYCUSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.36, ALogP 2.84, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C
InChIKey: DBGHXZHAYFIKKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.43, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1
InChIKey: QECMXCRSTCIXAS-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 471.58, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1
InChIKey: BXUWNKLFWGQUJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.38, ALogP 3.67, HBA 5, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)Nc1ccc2c(c1)OCO2
InChIKey: VPHRHCSDJOQWSD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.25, ALogP 3.13, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CNCc1cccs1.Cl
InChIKey: FHTYDUZNHWVOQK-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.48, ALogP 3.17, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UJLZPCLUHVKGSK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.27, ALogP 3.51, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COC(=O)Cc1c(OC)ccn(CCc2c[nH]c3ccccc23)c1=O
InChIKey: TXTNONPWDCDFGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.38, ALogP 2.3, HBA 5, HBD 1, PSA 73.32, QED 0.7
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccnc1
InChIKey: DCKSMQOGTNGEPE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.46, ALogP 4.24, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHZMYJRNOGKSBG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 484.96, ALogP 4.11, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(N(C)C)n2)cc1
InChIKey: CWEQNOCKADKALC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 3.12, HBA 8, HBD 1, PSA 89.47, QED 0.79
Compound (SMILES): COc1cccc2sc(NNC(=O)c3nc4ccccc4s3)nc12
InChIKey: VTLINUCYRLUWDQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.43, ALogP 3.67, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C
InChIKey: NCEKMDWMBIOLRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.56, ALogP 4.78, HBA 8, HBD 1, PSA 85.36, QED 0.33
Compound (SMILES): O=C(NC(=S)NCCc1ccccn1)c1ccccc1
InChIKey: OGVUIDNTSOFGOQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.37, ALogP 1.93, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: MGLMZUABKNCQIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.75, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C
InChIKey: MZIOFEVZVDCKFM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1ccnc(Nc2nc3ccccc3s2)n1
InChIKey: YEKJCCQGZBAANY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.31, ALogP 3.14, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12
InChIKey: MRYBZFXCMLXSFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 4.16, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIKey: RKBABWVMRASOKL-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 355.48, ALogP 4.75, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: NETSIAIKOPCTAH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.72, ALogP 6.02, HBA 8, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: PUTMGVAMALUJMA-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8199 nM (pChEMBL 5.090000152587891)
Descriptors: MW 317.35, ALogP 1.29, HBA 6, HBD 2, PSA 117.26, QED 0.81
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: DDIYWTGSGOCQNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.37, ALogP 2.26, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: CBPTZQXBTXUKSD-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.73, ALogP 4.8, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1n[nH]c(C)c1N=Nc1ccc(Br)cc1
InChIKey: YNOOKMFOMDSECL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.14, ALogP 4.2, HBA 3, HBD 1, PSA 53.4, QED 0.82
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(C2=NCCS2)cc1
InChIKey: RBXFQDXHFYENKQ-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 324.33, ALogP 4.39, HBA 4, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIKey: PFWMKUCOKZAXMK-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 482.36, ALogP 5.22, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)cc(-c2cccs2)n1-c1ccccc1
InChIKey: BDKBIMABHDDMHK-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 359.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: OJQJAEIHZJMWCM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.5, ALogP 3.25, HBA 5, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JSGTVAXWIFNUSQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 491.62, ALogP 3.03, HBA 9, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KHCXQRNCKPSYBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.47, ALogP 1.75, HBA 8, HBD 1, PSA 90.92, QED 0.67
Compound (SMILES): COCCNC(=O)C1=C(Nc2ccc(C)cc2C)SC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N
InChIKey: MNCXKQLDVKUYHH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 599.78, ALogP 3.95, HBA 8, HBD 4, PSA 140.69, QED 0.3
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccco2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: AJEYUMXEWYEAHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.49, ALogP 5.6, HBA 5, HBD 1, PSA 72.03, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: ZEIAJGNYLLZFKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.61, ALogP 4.3, HBA 8, HBD 0, PSA 66.12, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O
InChIKey: FCGBAXPVRIYYBW-YVLHZVERSA-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 398.44, ALogP 3.38, HBA 6, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): O=C1C(Cc2ccccc2)NC(=S)N1Cc1ccccc1
InChIKey: KCPWXWBVHYMNNX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.39, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1cc(CN2CCCCCC2)cc(OC)c1O
InChIKey: GAYIDXLGESKJJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.35, ALogP 2.79, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): Nc1c(-c2cccs2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: ZPBHTNCLIWHQBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67517 nM (pChEMBL 4.171000003814697)
Descriptors: MW 310.36, ALogP 3.85, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: MLLIYHMCHJFJJJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 3.52, HBA 7, HBD 1, PSA 82.3, QED 0.76
Compound (SMILES): CCCCn1c2c(c(=O)n(C)c1=O)C(CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2
InChIKey: FCFVDWXYOURYRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.44, ALogP 1.97, HBA 8, HBD 2, PSA 128.5, QED 0.54
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIKey: QIGZWDWRTUMZJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.92, QED 0.53
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1OC
InChIKey: APESNWISNYZBNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.46, ALogP 3.42, HBA 8, HBD 1, PSA 112.64, QED 0.63
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C
InChIKey: PEGYXNAWMNJLTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1
InChIKey: PJXZXPBIKBWLCH-SOFGYWHQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.31, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: HQRZZDUKEZJFEX-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 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3cccs3)cn2)C1
InChIKey: HOUKSAOSTCVFHF-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 315.44, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: VRLXBGWQMKWOLJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.58, ALogP 4.1, HBA 7, HBD 2, PSA 83.2, QED 0.44
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc3c[nH]nc3c2)s1
InChIKey: YCEQVMIDFBOQTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 358.43, ALogP 2.9, HBA 6, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIKey: IHPRFXABLADVBE-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 296.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1
InChIKey: FBEPFEGKIVOVFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3)c(O)nc2cc1OC
InChIKey: IHRMYQXLMRTEPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 2.14, HBA 7, HBD 2, PSA 109.19, QED 0.58