lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occc1C(=O)N=Nc1c(O)n(C)c2ccccc12
InChIKey: FIYQCOXDCCHYJO-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67481 nM (pChEMBL 4.171000003814697)
Descriptors: MW 283.29, ALogP 3.71, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: JUNYYPFCTFDDHR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1
InChIKey: HAQSRDMWNZNNSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.27, HBA 5, HBD 0, PSA 64.8, QED 0.67
Compound (SMILES): O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: NZRSATICINEBKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.67, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): COC(=O)C(C(=O)OC)=C(/C=C/C=C/N(C)C)N(C)C
InChIKey: ITRXSEXAWFJLNA-FIFLTTCUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 282.34, ALogP 0.78, HBA 6, HBD 0, PSA 59.08, QED 0.24
Compound (SMILES): COc1ccc(OC)c2sc(N3CCCCC3)nc12
InChIKey: IXEVSIFLVVRMPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.38, ALogP 3.3, HBA 5, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1
InChIKey: KKKQJQHYCBKAGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.43, ALogP 3.58, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIKey: FLYPGOLRUGXKMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.53, ALogP 2.26, HBA 9, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1
InChIKey: SMEVTEFYLOIHGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 451.51, ALogP 3.61, HBA 9, HBD 2, PSA 111.39, QED 0.31
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: XZCDOTCRXRWIRZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): Cc1ccccc1Cn1c(C(=O)OC(C)C)cc2c1ccn2C
InChIKey: DVTKZZXPXFTCQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)[nH]n1
InChIKey: MXOQHTMAVINRAR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.5, ALogP 2.66, HBA 8, HBD 2, PSA 105.56, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIKey: YZMHCMFLUHZCAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.39, ALogP 2.99, HBA 7, HBD 1, PSA 112.43, QED 0.49
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccc(OC(=O)c3ccco3)c1)C(C#N)=C(N)O2
InChIKey: VYTZKXGARZUKOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 3.39, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: QVNHSMLTPNGQCW-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 457.6, ALogP 4, HBA 6, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): CCOC(=O)Cn1nnc2c(sc3nc4c(c(-c5ccc(Cl)cc5)c32)CCC4)c1=O
InChIKey: HBGDJOFPUDYMLA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 440.91, ALogP 3.77, HBA 8, HBD 0, PSA 86.97, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIKey: XRZOZNILLCTKRX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.25, ALogP 4.16, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCOCC3)sc21
InChIKey: KRQACLKXLSKWEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.95, ALogP 3.41, HBA 6, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3Cl)cc2)cc1C(F)(F)F
InChIKey: WGKKYOWPPDHAGQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 511.82, ALogP 5.43, HBA 6, HBD 2, PSA 106.62, QED 0.35
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(OC)cc2)cc1
InChIKey: HZEBNJIMAAAVHT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.96, ALogP 4.47, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(=N)n(CC(O)c3ccco3)c3ccccc32)cc1.Cl
InChIKey: ZIZLIIUQSDYLDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11756 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.5, ALogP 4.59, HBA 5, HBD 2, PSA 67.08, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(=O)CCl)c1cc(Cl)ccc1S2
InChIKey: PGCQRQDEKYDLOT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.32, ALogP 5.25, HBA 5, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CCP(=O)(CC)C(C)(C)CP(=O)(c1ccccc1)c1ccccc1
InChIKey: NSVQTFNRKHDEPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.39, ALogP 5.18, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Cn1c(OCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: DGPWBQIRROIGLF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.27, ALogP 2.96, HBA 8, HBD 0, PSA 84.19, QED 0.48
Compound (SMILES): CCOC(=O)Nc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C
InChIKey: MJKWIWJNIFHRIW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.44, ALogP 3.13, HBA 6, HBD 2, PSA 97.39, QED 0.86
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC3CC3)SC2)c1C.Cl
InChIKey: FRGOEPOOUDNDQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.44, ALogP 2.31, HBA 6, HBD 1, PSA 50.91, QED 0.91
Compound (SMILES): CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2
InChIKey: GHIWMCFQJSFNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 552.01, ALogP 3.85, HBA 8, HBD 3, PSA 164.94, QED 0.18
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIKey: ZKZJBGVZECGCQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 509.59, ALogP 5.36, HBA 6, HBD 2, PSA 113.94, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1
InChIKey: XYHKGPIVBRCZEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.93, ALogP 5.33, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2O)cc1Cl
InChIKey: HLMAAXQVSYQPOP-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 277.67, ALogP 2.42, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: DJVSQJIKQVFYCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.49, ALogP 2.26, HBA 8, HBD 1, PSA 93.88, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCCC1
InChIKey: VMYMRUORUNDDKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.49, ALogP 3.97, HBA 5, HBD 0, PSA 63.16, QED 0.69
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YFVDJUAQNFUABI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2cc3c(cc21)OCO3
InChIKey: ORUDRXPDWGMAOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.37, ALogP 4.4, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: YJHXKBQPSIPYQO-PTNGSMBKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.85, QED 0.53
Compound (SMILES): CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIKey: HQMQFHFVFAVFDV-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 9970 nM (pChEMBL 5.000999927520752)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCc1cccc(NC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)c1
InChIKey: VMJHQJXPKGKKLW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.51, ALogP 4.41, HBA 4, HBD 1, PSA 78.19, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1C
InChIKey: SJOSHFXQCFPBPE-CSKARUKUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.4, ALogP 4.28, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21
InChIKey: QLXFCVKKMQTOAJ-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 441.55, ALogP 2.24, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC
InChIKey: GRAIFEBEUVOQFM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 310.36, ALogP 3.14, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(O)cc2)ccc1N
InChIKey: JGXPJGJSAMZYBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 214.27, ALogP 3.03, HBA 3, HBD 3, PSA 58.28, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: OQHSWXPUCGOBBO-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 434.47, ALogP 4.72, HBA 8, HBD 1, PSA 94.68, QED 0.24
Compound (SMILES): CC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIKey: QRFXWUZQZNSJDZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16171 nM (pChEMBL 4.789999961853027)
Descriptors: MW 498.07, ALogP 4.7, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC2OCCc3ccccc32)c(O)c1
InChIKey: WKBVYFRIOIMZBP-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 313.35, ALogP 2.44, HBA 4, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: CSKHWXZLDXSYSP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 298.34, ALogP 4.14, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GJNXGTZWNHRTKC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): O=C(O)c1ccc(C[S+]([O-])c2cccc(C(F)(F)F)c2)o1
InChIKey: IYSAIZCQEHKFBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.27, ALogP 3.3, HBA 3, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1
InChIKey: GADVEFHCFCYFLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.36, ALogP 4.57, HBA 4, HBD 1, PSA 59.61, QED 0.82
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)Cc1nc(O)c2cc(Br)cc(Br)c2n1
InChIKey: MITYLLUYVYBCRI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.2, ALogP 3.6, HBA 5, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIKey: HYXQWTHANXPQHU-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 279.32, ALogP 3.09, HBA 6, HBD 1, PSA 91.28, QED 0.67
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: HXZJLXOBJVKRCC-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 415.54, ALogP 4.75, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: VHIZNIQAWOPSPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.62, ALogP 4, HBA 8, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): COc1ccc2occ(C(=O)c3ccccc3)c2c1
InChIKey: WBIYZPQWXHJJEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.67, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC
InChIKey: UEZHWVANBSLPDF-GXDHUFHOSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.05, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: KFFVCIJIPHWSOA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.44, ALogP 2.59, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: XPFYZPQFFRMZKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccco4)cc3c2=O)cc1
InChIKey: LPFNKZLAUCROSG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.45, ALogP 4.18, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIKey: QVCVYPWCJYUOSF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.48, ALogP 1.82, HBA 9, HBD 2, PSA 119.94, QED 0.32
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: FRGCOOWEOHINOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.5, ALogP 4.73, HBA 6, HBD 0, PSA 74.57, QED 0.51
Compound (SMILES): CN(Cc1ccco1)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: QCNZVZJVADUKQF-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition Assay: 384-well plates (Costar #3654) were filled using a liquid handling robot with 20 uL of a mixture of 50 nM of a fluorescein-linked UDP-GlcNAc analog (see Gross et al, 2003), 1-2 uM sOGT, and buffer (20 mM potassium phosphate, pH=7.4 with 500 uM tris(hydroxypropyl)phosphine). The 1249 compound library was serially diluted in DMSO from the 5 mg/ml plates fivefold 3 times, such that 4 different concentrations of compounds were prepared. Compound libraries of the 4 concentrations in duplicated were then transferred to the assay plates using a 100 nL pin array, resulting in a final compound concentration of 25 ug/mL or 70 uM at the highest of the four concentrations, assuming an average compound MW of 350. Using a Perkin Elmer Envision microplate reader, the sample was excited at 480 nm in the vertical plane, and simultaneous emission intensity (535 nm) of the vertical and horizontal polarization planes was measured.
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.55, ALogP 2.71, HBA 5, HBD 2, PSA 108.72, QED 0.53
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
InChIKey: BPVXRCNZOAFWOB-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 546.74, ALogP 5.41, HBA 8, HBD 0, PSA 82.78, QED 0.25
Compound (SMILES): COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc([N+](=O)[O-])c1
InChIKey: YSVDKZKWVKRSJG-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 437.17, ALogP 3.53, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): COc1ccc(/C(C)=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: CJSSQWGGVIFRNX-UKTHLTGXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1
InChIKey: JSDGALRULUIFBR-PDGQHHTCSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 470.6, ALogP 3.28, HBA 7, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(O)c(OC)c2)cc1
InChIKey: AGIHMWDHSMXRHE-ZHZULCJRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.43, ALogP 4.24, HBA 5, HBD 1, PSA 71.36, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccccc3C)o2)cc1
InChIKey: LVPYDRTWNQFETJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.33, ALogP 3.31, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1
InChIKey: VAXWGBXCSPXBFY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4291 nM (pChEMBL 5.369999885559082)
Descriptors: MW 320.39, ALogP 4.71, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: OWACAQHQSRMSEQ-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 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): CCOCCCNCc1ccc(OCCC(C)C)c(OC)c1.O=C(O)C(=O)O
InChIKey: QWYINMUJCDVOGG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 309.45, ALogP 3.64, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: GXEDYTAITJVCFK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.44, ALogP 4.03, HBA 6, HBD 1, PSA 86.49, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: NEPUZNUSGOMFAN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.37, ALogP 3.72, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CCCCCCCCC(=O)Nc1cc(C)ccc1OC
InChIKey: GFRWCWOZORMOGS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.41, ALogP 4.69, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: ONTVJSXGROTINI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.81, ALogP 5.62, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): COc1ccc(C(=O)NC(C)c2ccccc2)cc1Br
InChIKey: QQFJHXRLNLRJTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.21, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): [O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2
InChIKey: GFEMPVPBJKWUBS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.26, ALogP 1.53, HBA 5, HBD 0, PSA 78.75, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn23)C1
InChIKey: IQLDQCZQUPNOTH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 3.62, HBA 6, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc2C1
InChIKey: SURXHCPTUKXCSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.59, ALogP 5.12, HBA 7, HBD 1, PSA 84.39, QED 0.33
Compound (SMILES): CCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: QNMANEVQXXHPNY-MKMNVTDBSA-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 258.32, ALogP 2.68, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(N)=O)n1
InChIKey: IHWGUPNIHHXKQR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.41, ALogP 2.4, HBA 5, HBD 2, PSA 108.87, QED 0.81
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C(C)C)c(O)cc3C)c2c1
InChIKey: MIOFGYQKSYDPBN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 406.91, ALogP 6.93, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: ITIBNIJXGYOKFS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.91, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C
InChIKey: IVRQNFFWKFRUPF-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 457.55, ALogP 3.27, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)c1
InChIKey: IRUZPVLQKHTOLY-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 14155 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.55, ALogP 5.73, HBA 6, HBD 0, PSA 75.61, QED 0.33
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1
InChIKey: HOSOLHNYKKUFGB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 2.8, HBA 6, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: RLFLOKIQGQPUNR-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 36098 nM (pChEMBL 4.440000057220459)
Descriptors: MW 371.39, ALogP 3.79, HBA 4, HBD 1, PSA 72.47, QED 0.59