lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)c1
InChIKey: GGCRLIFVACLEJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.43, ALogP 4.02, HBA 5, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: CTKLTOVLSYUJNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.31, ALogP 4.51, HBA 5, HBD 1, PSA 72.17, QED 0.64
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2
InChIKey: IGYQNHUPUJAKDT-XBXARRHUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 488.52, ALogP 1.31, HBA 8, HBD 1, PSA 120.47, QED 0.44
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1OC
InChIKey: JWVIJOBQVJZQBC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 18352.18 nM (pChEMBL 4.739999771118164)
Descriptors: MW 379.46, ALogP 4.42, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): COc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIKey: UAJVDUQLRAXNFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.36, ALogP 1.82, HBA 7, HBD 2, PSA 96.28, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)nc(O)c12
InChIKey: WSJIXYHTQQHLRW-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 294.24, ALogP 2.85, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: RUGITWNGTOERMG-NSCUHMNNSA-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 410.74, ALogP 4.98, HBA 5, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIKey: PARZZEMXIWETSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.34, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: XLXZOBOMQANMBA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1
InChIKey: NHNICHVWJJKCEG-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 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3ccccc3Cl)C2=O)c1
InChIKey: JRUVTSXQNUKJET-ATVHPVEESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.91, ALogP 3.24, HBA 6, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc(Br)cc3)cc2n1
InChIKey: XGZDOQBNVMZASH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.18, ALogP 3.78, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1
InChIKey: IIVBNXICDXKVBQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 265.34, ALogP 1.84, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CCOCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: NKWUJQMJWBNMJV-WUXMJOGZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.44, ALogP 3.55, HBA 6, HBD 1, PSA 83.09, QED 0.37
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(O)cc3)nc3cccc(C)n23)cc1
InChIKey: XEJOWNMRXJBGAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 5.07, HBA 4, HBD 2, PSA 49.56, QED 0.55
Compound (SMILES): O=C(COc1ncnc2sccc12)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KPIKBFBKETUIGC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.41, ALogP 1.65, HBA 7, HBD 0, PSA 88.77, QED 0.69
Compound (SMILES): C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCN2CCOCC2)N1C(=O)c1ccccc1
InChIKey: IMGQSBWUHXRAII-RLWLMLJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.55, ALogP 2.52, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1
InChIKey: TWLCHPQEGKAWQZ-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 266.37, ALogP 4.75, HBA 3, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3cccc(Cl)c3)c2N)cc1
InChIKey: PZWWJHVZSVDSEW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.81, ALogP 2.34, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: AVCGHMCXAFCFJM-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 410.9, ALogP 5.04, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KIIHMNKVDGLRQO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.31, ALogP 2.95, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): CC1=CCC2C(=O)N(c3ccc(Br)cc3C)C(=O)C2C1
InChIKey: YXSAFFXYMGIBBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.21, ALogP 3.6, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc2cccc(OCC(=O)Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: HIFJFPYIXZXJDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.44, ALogP 3.4, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC(=O)c1c(-n2cnnn2)sc(C)c1C
InChIKey: BDPXNDMSSXDKDG-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 238.27, ALogP 1.13, HBA 7, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: OCODRXJVDLELGB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4331 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.95, ALogP 3.51, HBA 7, HBD 0, PSA 60.38, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: OLJRHPJSGQORON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.9, ALogP 2.92, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1
InChIKey: VCGOQTRDKALRGU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.4, ALogP 3.04, HBA 3, HBD 1, PSA 65.64, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIKey: BFDCHLIRJPKNAU-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 432.52, ALogP 3.13, HBA 7, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: OAOUVFZMPSMPQZ-MKCFTUBBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 563.97, ALogP 4.9, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Cl
InChIKey: ISVBGRIGVPAJCI-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 362.64, ALogP 2.36, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: KPYGWNZHKBWIBY-LZYBPNLTSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11670 nM (pChEMBL 4.933000087738037)
Descriptors: MW 509.36, ALogP 4.22, HBA 7, HBD 1, PSA 109.98, QED 0.26
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: XHFWWPFWSUJCDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.31, ALogP 2.35, HBA 6, HBD 2, PSA 144.06, QED 0.51
Compound (SMILES): CCCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O
InChIKey: RTXYWKWMHSBEIU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 3.83, HBA 7, HBD 0, PSA 91.4, QED 0.29
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(F)cc1F
InChIKey: QHZVCGOVLJEBTN-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94099 nM (pChEMBL 4.026000022888184)
Descriptors: MW 357.32, ALogP 3.29, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NCc1cccs1
InChIKey: RPQGXJXGFWNFLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.82, ALogP 2.89, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ncsc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: XGPCBPNAPOYEHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.4, ALogP 2.51, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: LDWVGHYQSZNMOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.95, ALogP 5.94, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CC(NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1)c1ccccc1
InChIKey: UNVGKKCQWNQWJO-UHFFFAOYSA-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 408.53, ALogP 3.04, HBA 6, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1
InChIKey: WZZBHTVPVYSXNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 0, PSA 59.61, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIKey: IUGOWPGIFJJGOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.97, ALogP 2.89, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1
InChIKey: SJTATABLRGYRKY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.91, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4cccnc4)nc4ccccc34)CC2)cc1
InChIKey: FPSNRFFFQDOELT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.51, ALogP 4.77, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3cccc(F)c3)cc2)CC1
InChIKey: GDXRSRAOMKVRRT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=Cc1ccc(OCc2nnsc2Cl)cc1
InChIKey: BUCQKDJJDPGCLD-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 254.7, ALogP 2.58, HBA 5, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: IGLLENACFSNIEL-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 507.57, ALogP 0.53, HBA 8, HBD 2, PSA 132.5, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIKey: REDMGIWLTKCNPB-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 359.41, ALogP 2.59, HBA 6, HBD 1, PSA 102.16, QED 0.73
Compound (SMILES): c1ccc(-c2cc3c(N4CCN(c5ncccn5)CC4)ncnc3s2)cc1
InChIKey: DYWFVKANVNPKJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 3.47, HBA 7, HBD 0, PSA 58.04, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1
InChIKey: JPUUTYUDSJWQEF-PEZBUJJGSA-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 329.81, ALogP 4.06, HBA 4, HBD 3, PSA 64.92, QED 0.45
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: OQWCOYHMVIBAHP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 2.99, HBA 5, HBD 0, PSA 50.48, QED 0.52
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIKey: CHLPYSBWQNRNQT-FMIVXFBMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.91, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1
InChIKey: UTQNZQXREZQZIG-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 297.79, ALogP 2.92, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1
InChIKey: KFBKOQFFHQUKOU-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 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIKey: SISDLYHQQHGJSH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 3.29, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(Cl)s1
InChIKey: ZXDCFIWUQNUTJE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.83, ALogP 3.26, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HYNMRFXOJZHIEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.97, ALogP 4.39, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: KMPOAXYUGWTIIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using (E-EDANS)RELNGGAPI(K-DABCYL)S EDANS as substrate by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.56, ALogP 5.64, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: BQDNLNUNGNWGEI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 0.62, HBA 5, HBD 0, PSA 91.83, QED 0.77
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-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 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1
InChIKey: OLYHZNMKPVOLAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: CHRBPKVRVHTJJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.42, ALogP 2.95, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: AKROVYBNGSRKJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCc1ccccc1OCCCOc1ccc(OC)cc1
InChIKey: UDSJRSUGONASTC-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 286.37, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: JEIIINZWJWHYDB-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 482.01, ALogP 5.9, HBA 4, HBD 3, PSA 79.46, QED 0.28
Compound (SMILES): CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: GSLAHJGYYGNFGB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.53, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.23
Compound (SMILES): CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O.Cl
InChIKey: ALYCEQJIRFYVGE-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 339.44, ALogP 3.25, HBA 3, HBD 0, PSA 39.93, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: BNTDGTHOLYYLEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.48, ALogP 5.1, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: XNLJYGLAIAFHNG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.35, ALogP 4.01, HBA 6, HBD 2, PSA 144.48, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: IPDKXAMZFUULBX-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 320.37, ALogP 1.3, HBA 7, HBD 2, PSA 97.23, QED 0.77
Compound (SMILES): COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: JPUBULYKYBDHCZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.33, ALogP 1.79, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIKey: UCWSLEBEPZWUMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1
InChIKey: PEOVEFUTTKNYHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.5, ALogP 2.71, HBA 7, HBD 3, PSA 65.88, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)C(F)(F)F)ccc21
InChIKey: YJXATMBHASUMTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.21, ALogP 1.38, HBA 4, HBD 1, PSA 56.03, QED 0.85
Compound (SMILES): CC(=O)O.N=C(N)NN=C1CCCCCCCCCCC1
InChIKey: YPUCOWUPKHBGCP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 238.38, ALogP 3.13, HBA 2, HBD 3, PSA 74.26, QED 0.37
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C
InChIKey: BIPHJXSAXZFIBW-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 466.97, ALogP 4.53, HBA 9, HBD 2, PSA 106.35, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIKey: MTVWIZYQYPRZGZ-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 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNc2ccccc2)C(=O)NC1=S
InChIKey: QPQYPPBJTAAHTE-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 1.53, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: VKTXJWZOKWXDQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.64, ALogP 3.32, HBA 6, HBD 0, PSA 75.51, QED 0.49
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cnc(Cl)c(Cl)c1
InChIKey: BFLYMCOKPAXSKZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.26, ALogP 2.89, HBA 5, HBD 0, PSA 62.74, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YPDNPMKGMDEINC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.49, ALogP 3.82, HBA 6, HBD 1, PSA 105.02, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1
InChIKey: VCIFDWYXQLHPHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2cccs2)c2ccc(Cl)cc2)c1C
InChIKey: QCKRKIXVBGQVIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.92, ALogP 5.63, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-JJONHVJLSA-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 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): Cl.c1coc(CNc2ncnc3ccccc23)c1
InChIKey: GZHXEOGSBOAFGK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.25, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1
InChIKey: AILABAORQPYBIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 4.22, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C3=CO2)cc1
InChIKey: SPYGRJIFCJNUIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.32, ALogP 4.24, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): O=C(Oc1c(Br)cc([N+](=O)[O-])cc1Br)c1cccnc1
InChIKey: UZYKCOXMFXNHEG-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402, ALogP 3.73, HBA 5, HBD 0, PSA 82.33, QED 0.34