lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1
InChIKey: CQFLMTWHDNVNJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.44, ALogP 3.85, HBA 5, HBD 1, PSA 83.1, QED 0.81
Compound (SMILES): Cc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: NJLPKXXTNXVUSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.29, ALogP 2.33, HBA 8, HBD 1, PSA 116.21, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2nc3ccccc3nc12
InChIKey: YTAITZRBXMKGJJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.36, ALogP 4.34, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O
InChIKey: NICHJVDQFWARSF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.34, ALogP 2.62, HBA 5, HBD 3, PSA 90.9, QED 0.81
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: RRVDRGGMJTTZLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 508.58, ALogP 5.48, HBA 6, HBD 1, PSA 97.02, QED 0.32
Compound (SMILES): O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl
InChIKey: KNZGPDDPLZNEPU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.57, ALogP 4.82, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12
InChIKey: DIMHLSKVSXQPMD-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 486.52, ALogP 4.54, HBA 7, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccncc3)oc2c1OC
InChIKey: ALQKKXUUQCNATE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 11009 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(C(=N)NO)cc2)cc1C
InChIKey: DXLTYZIFXHMYJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 2.63, HBA 4, HBD 4, PSA 94.44, QED 0.39
Compound (SMILES): CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: IKGQDFUZZJEFNF-PBQROFAYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O
InChIKey: DFCXUASQWBOJMQ-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 407.88, ALogP 4.9, HBA 5, HBD 2, PSA 69.27, QED 0.61
Compound (SMILES): Cc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O
InChIKey: GCZRPVMKVOGBIT-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 407.41, ALogP 5.27, HBA 4, HBD 0, PSA 56.26, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: WCMPURSUPUARDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.49, ALogP 3.58, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): O=C1CCCCCN1Sc1ccccc1
InChIKey: HVIHQLGJOGGHSI-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 221.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2n1
InChIKey: KOCIMZNSNPOGOP-IHQJAULKSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: NOEJWXDCOUHKNY-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 320.37, ALogP 1.84, HBA 5, HBD 0, PSA 76.57, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: GNXXIBYQSDPZKJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 589.07, ALogP 3.93, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cnn1-c1ccccc1
InChIKey: CYHHWQFSDKJYGZ-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 451.49, ALogP 3.75, HBA 7, HBD 1, PSA 101.21, QED 0.45
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: YAVQVNLTYPRFDP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.43, ALogP 3.52, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1
InChIKey: SZAKWCMAJDDKGG-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 364.47, ALogP 4.35, HBA 6, HBD 0, PSA 63.73, QED 0.58
Compound (SMILES): O=C(/C(=C(/[S-])Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(OC(F)F)cc1
InChIKey: UHYKVOREYGXTHA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.49, ALogP 5.4, HBA 4, HBD 1, PSA 42.21, QED 0.18
Compound (SMILES): Cc1cccc(C(C#N)c2ccc(Cl)nn2)c1
InChIKey: CTRXOKALOFTXKD-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.7, ALogP 3.09, HBA 3, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: ADCOWDURDSZLKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.84, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: OUPWHUGJYLSWHE-JTQLQIEISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.2, ALogP 3.17, HBA 7, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1
InChIKey: QPTDRCNUAVQBAL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.54, ALogP 5.54, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UPLTWLCMPVEQHN-XCVCLJGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.82, ALogP 3.56, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: WAHPJBAGIMUMAI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.52, ALogP 4.43, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: RBQQELVDZIRFGC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 402.48, ALogP 3.75, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): C=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: JCRUFIHIIRWYGT-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 486.43, ALogP 5.41, HBA 3, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C
InChIKey: VETPWJIYZLGEPA-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 282.3, ALogP 3.8, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: HBDDACULCCXCBS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.74, ALogP 3.69, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2
InChIKey: XGIAIGYIOVHHAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.46, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CCCNC(=O)c1cc(-c2ccco2)on1
InChIKey: PQPQPLLRIIZLAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1
InChIKey: NTXAZPBQTVBHCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.04, ALogP 5.06, HBA 6, HBD 0, PSA 55.2, QED 0.4
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: AYDYLYXVAHBVDG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.6, ALogP 4.79, HBA 8, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1
InChIKey: QJPBLURWZPWQHT-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 455.47, ALogP 3.45, HBA 7, HBD 0, PSA 92.01, QED 0.47
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: YEJRAHWZXXKOQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.95, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC[n+]1c(C)n(CC(O)COCC2CC=CCC2)c2ccccc21.[I-]
InChIKey: SHYZMMGXMPHLJF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.46, ALogP 2.99, HBA 3, HBD 1, PSA 38.27, QED 0.63
Compound (SMILES): CCc1cc2c(N3CCN(c4nnc(CC)s4)CC3)ncnc2s1.Cl
InChIKey: KJPLMEITPGLUBH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.51, ALogP 2.99, HBA 8, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): CCOC(=O)COc1ccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc1OC
InChIKey: UXGLAJSVAMMZER-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.43, ALogP 3.89, HBA 6, HBD 1, PSA 97.23, QED 0.48
Compound (SMILES): COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIKey: CZUGYJJSQZAZIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.3, ALogP 3.26, HBA 5, HBD 2, PSA 102.73, QED 0.65
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3C)c2c(C)c1Cl
InChIKey: WBCDOZMPCKMONV-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 319.83, ALogP 4.44, HBA 3, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3nnc(S)n3C)c3ccccc3n2)cc1
InChIKey: BGZSWNSEDYLNKW-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 332.43, ALogP 4.29, HBA 5, HBD 1, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: QYCVDBLOBXNXBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.42, ALogP 4.61, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1
InChIKey: LKALLEFLBKHPTQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.66, ALogP 7.51, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): Nc1nc(CCl)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: MYVHEXLYWFMBCL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.78, ALogP 3.66, HBA 5, HBD 1, PSA 67.93, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)c1
InChIKey: NTRWFDHDGGZCLV-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 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CC(C)O3
InChIKey: MZPYLXKRBJRNSK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PRKMMHFTUQIEOW-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 330.35, ALogP -0.04, HBA 8, HBD 3, PSA 119.96, QED 0.45
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIKey: NFENNPKUXFGPST-KVQHTPRPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.46, ALogP 1.04, HBA 5, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): CC(c1ccccc1F)n1cc(C(=O)NCCc2ccco2)nn1
InChIKey: DHOVKAOZPJGRFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.35, ALogP 2.59, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1
InChIKey: HHNXPEZDRVFKCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  18251 nM (pChEMBL 4.738999843597412)
Descriptors: MW 339.38, ALogP 3.31, HBA 7, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: UDLFNRJYXKFBGE-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.38, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: SFFOHAQCMQMWJH-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 = 9812.35 nM (pChEMBL 5.010000228881836)
Descriptors: MW 446.32, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1
InChIKey: UAIUBZPSICDHER-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 574.38, ALogP 4.83, HBA 7, HBD 2, PSA 118.48, QED 0.29
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1
InChIKey: ATSHBJSURJRITP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 4.21, HBA 5, HBD 0, PSA 56.26, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: CFIDGDDGUOKDPO-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 490.38, ALogP 5.16, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): COc1ccc2c(c1)nc(O)c1sc3ccccc3c12
InChIKey: GPCQYADOLCARPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.34, ALogP 4.32, HBA 4, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(CC)cc2)sc(C)c1C
InChIKey: UWKZXRLCTBZTKT-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 457.62, ALogP 4.95, HBA 6, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: IDMDIGOMBOGNAB-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 3.8, HBA 5, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O
InChIKey: BPFUGBZZHVRKKK-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 349.23, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): COc1cc(Br)c(Br)c(Br)c1N
InChIKey: QKQPYKJLBNOQHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.84, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: JVIBPZDFURLCRP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 2.37, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: ZYDWRNHCAYNNMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.28, ALogP 2.75, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: IXWKSRBTLXWXDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 554.64, ALogP 5.27, HBA 8, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O
InChIKey: MWYXGEINRWLDSG-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 323.35, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21
InChIKey: VIVZHEBBWHGQKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.91, ALogP 5.26, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-CQSZACIVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: UUKRSZSKURUMHQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 418.52, ALogP 3.24, HBA 6, HBD 1, PSA 95.79, QED 0.55
Compound (SMILES): OC(COCC1CC=CCC1)Cn1cnc2ccccc21
InChIKey: UEBKCGDQDVQRRE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.38, ALogP 2.77, HBA 4, HBD 1, PSA 47.28, QED 0.83
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)cc1
InChIKey: GLPYPNHIDCVDOQ-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 543.67, ALogP 4.31, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3cccc(Cl)c3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: RZOUREKDXICEDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 434.88, ALogP 5.96, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIKey: ZMHSMCBMJMLQHH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 2.6, HBA 6, HBD 0, PSA 82.87, QED 0.73
Compound (SMILES): Cc1cc(OCC(=O)c2ccc(Br)cc2)ccc1N1C(=O)CCC1=O
InChIKey: AMECYKKGJJZQTE-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 402.24, ALogP 3.67, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cl.N#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)c1
InChIKey: PFUKSWRZRIDIGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.47, ALogP 3.63, HBA 6, HBD 0, PSA 70.63, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21
InChIKey: NXCSKPGYAZOLMS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 4.79, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: YQZNITMQWJCGTJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.54, ALogP 4.33, HBA 5, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: BTRXSUBINBEVPR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.91, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)c1
InChIKey: CPAPPXTVTMIKNM-UVDQGBRZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccccc3C)ccc21
InChIKey: WTAXWHKRKCFMDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.67, ALogP 4.52, HBA 4, HBD 1, PSA 31.31, QED 0.38
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1
InChIKey: IROUKZOTVIDYIO-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 285.35, ALogP 3.68, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: BFNUVXZMAKUHEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.53, ALogP 3.82, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): COCc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: SBRAQCNVJDHXJG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.46, ALogP 1.72, HBA 10, HBD 1, PSA 135.76, QED 0.41
Compound (SMILES): CNC(=O)NC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: WMKRLEVCYOASPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.36, ALogP 1.71, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-SJORKVTESA-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 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): c1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: PZDWMECEPSATFL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  53800 nM (pChEMBL 4.269000053405762)
Descriptors: MW 244.3, ALogP 4.34, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(CCc1ccccc1)=N2
InChIKey: BULKAXQESNZYGS-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 8507 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.37, ALogP 3.76, HBA 6, HBD 2, PSA 92.39, QED 0.54
Compound (SMILES): CC(=O)C1C(=O)C=C(c2ccco2)CC1c1ccccc1
InChIKey: DJZZJABZXHWXKR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.32, ALogP 3.62, HBA 3, HBD 0, PSA 47.28, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: VZFNUNJKWZJPIE-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58