lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2
InChIKey: XAHBNRJWZMMMSW-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.35, ALogP 3.1, HBA 5, HBD 1, PSA 61.31, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2)n(N)c1=O
InChIKey: ONCJZUQNLBBTAY-CXUHLZMHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.34, ALogP 1.1, HBA 7, HBD 2, PSA 98.19, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)Nc1ccccc1
InChIKey: QVGGWSNMOYBZBJ-OQLLNIDSSA-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 300.27, ALogP 2.46, HBA 5, HBD 3, PSA 116.86, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)N/N=C\C=C\c1ccccc1
InChIKey: YHVCVPVYYBRMTA-MIAABOGCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 325.34, ALogP 2.37, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1c(/N=C/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: ZDBHDXWPCYLXHP-ODYMTFIRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.5, ALogP 4.5, HBA 5, HBD 0, PSA 42.53, QED 0.62
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc(O)cc1
InChIKey: AAMLNGFXXMFRGH-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): NC(=S)N/N=C/c1coc2ccccc2c1=O
InChIKey: YQOMHBIWKFONOC-WLRTZDKTSA-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 247.28, ALogP 0.96, HBA 4, HBD 2, PSA 80.62, QED 0.47
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: SUBYZJBUYFAWAF-OPEKNORGSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 73780 nM (pChEMBL 4.130000114440918)
Descriptors: MW 471.43, ALogP 2.78, HBA 10, HBD 3, PSA 174.66, QED 0.24
Compound (SMILES): CC(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: MMZALVKEXIQGDI-JUYTWUFESA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 369.34, ALogP 2.17, HBA 7, HBD 3, PSA 146.29, QED 0.31
Compound (SMILES): O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: KFJZVRQFMOJCQE-YRNVUSSQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.67, ALogP 2.55, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12
InChIKey: UZUIXDBNICTEFW-AUEPDCJTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.89, ALogP 3.45, HBA 7, HBD 2, PSA 102.37, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: JKCCDJIULRSEDP-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(O)c2)C1
InChIKey: DWDYHIJPKRQPNQ-MFKUBSTISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.53, ALogP 3.15, HBA 7, HBD 2, PSA 128.38, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1
InChIKey: UTUKCQVCCREFDS-OQLLNIDSSA-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 303.34, ALogP 1.85, HBA 5, HBD 2, PSA 79.79, QED 0.51
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21
InChIKey: FHRLGMULKUYJSK-BZZOAKBMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.6, ALogP 3.37, HBA 6, HBD 1, PSA 100.84, QED 0.54
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1ccccc1O
InChIKey: MRAQSSXSMHPHFT-WLRTZDKTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.24, ALogP 0.13, HBA 6, HBD 2, PSA 92.4, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O
InChIKey: CTCQKFMVJCBTET-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.28, ALogP 3.13, HBA 5, HBD 2, PSA 63.08, QED 0.66
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C
InChIKey: BLBYAGQBGLGYMY-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.45, ALogP 4.16, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2Cl)c1
InChIKey: RWNPFSDTBKMRDL-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.69, ALogP 3.4, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: DWLAPAUAIACWEG-DNTJNYDQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.64, ALogP 5.42, HBA 3, HBD 0, PSA 38.66, QED 0.39
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1
InChIKey: ATGSAVLNDSTWSU-SDXDJHTJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.34, ALogP 2.69, HBA 8, HBD 1, PSA 126.51, QED 0.3
Compound (SMILES): COc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1
InChIKey: WTAPNQLJGXVTTG-GBLDUJJRSA-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 430.47, ALogP 2.63, HBA 7, HBD 3, PSA 117.6, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1
InChIKey: WGJDLVSKFYRJIA-STBIYBPSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.53, ALogP 4.83, HBA 4, HBD 1, PSA 65.01, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=S)NCC2CCCO2)cc(OC)c1OC
InChIKey: JMIKETZXJPBZNZ-GIJQJNRQSA-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 353.44, ALogP 1.69, HBA 6, HBD 2, PSA 73.34, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1ccccc1C
InChIKey: FBNSNJHDMNSJHE-XQNSMLJCSA-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 367.45, ALogP 3.46, HBA 4, HBD 2, PSA 79.79, QED 0.55
Compound (SMILES): Cc1cccc(C)c1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccccc1
InChIKey: YQRCOCZMBWAGAV-LTGZKZEYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4540 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): C=CC/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C
InChIKey: QDQKZMIYVMNSMU-ZXTBRZHZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.83, ALogP 3.98, HBA 3, HBD 0, PSA 32.67, QED 0.61
Compound (SMILES): COc1ccc(C2CC2/C(=N/O)c2ccccc2)cc1
InChIKey: SVZRWBOWZMYECF-ISLYRVAYSA-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 267.33, ALogP 3.68, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CN1/C(=C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: LZCHAVSEFVJHKB-XLECEWEHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.41, ALogP 3.62, HBA 5, HBD 1, PSA 87.84, QED 0.51
Compound (SMILES): O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1cc(O)cc(O)c1
InChIKey: DVDHQBQYQQEKRS-FBCYGCLPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.74, ALogP 2.62, HBA 6, HBD 3, PSA 112.13, QED 0.49
Compound (SMILES): CN(C)/C=N/CCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: ZRPROVWUTASNGM-SJDTYFKWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP -1.14, HBA 9, HBD 0, PSA 89.89, QED 0.49
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2sc(N)nc2C)c1OC
InChIKey: ZSLHYHXQTPUMHR-APSNUPSMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.37, ALogP 1.81, HBA 7, HBD 2, PSA 98.83, QED 0.65
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
InChIKey: ATGWZTWNHUIYMD-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 3.4, HBA 6, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2ccccn2)c1
InChIKey: NFTQPJVUAHNPTC-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.24, ALogP 3.16, HBA 3, HBD 0, PSA 56.03, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1
InChIKey: YVKXIXIOAZCNKR-HYARGMPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.53, ALogP 5.05, HBA 3, HBD 2, PSA 45.65, QED 0.41
Compound (SMILES): NC(=S)N/N=C/c1coc2ccc(O)cc2c1=O
InChIKey: JVLHVDYXVOCPDL-YIXHJXPBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.28, ALogP 0.67, HBA 5, HBD 3, PSA 100.85, QED 0.42
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1
InChIKey: WFDIMLDAQZNTTP-LICLKQGHSA-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 290.39, ALogP 2.02, HBA 3, HBD 3, PSA 65.52, QED 0.34
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SXGQKRMDOXRNTQ-QOMWVZHYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.45, ALogP 1.61, HBA 9, HBD 0, PSA 117.15, QED 0.33
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1
InChIKey: GXIXHYZWZPAUCO-UFFVCSGVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.11, ALogP 4.75, HBA 2, HBD 1, PSA 41.46, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: HYLQDUPFGMBLGV-YDZHTSKRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.8, ALogP 3.72, HBA 5, HBD 1, PSA 80.65, QED 0.32
Compound (SMILES): Cc1ccn2c(/C=N/OCc3cccc(F)c3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HVFWLCCZBLOLKI-DHRITJCHSA-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 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: FSJVRGKMXHOSLS-AWQFTUOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 417.26, ALogP 3.45, HBA 6, HBD 1, PSA 81.65, QED 0.47
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3c(O)ccc4ccccc34)sc1CC2
InChIKey: OMXLJPJHRBQBCC-ZMOGYAJESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.48, ALogP 5.53, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): CCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: UJXFXIQIQLBQHP-WYMPLXKRSA-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 511.41, ALogP 5.07, HBA 9, HBD 2, PSA 109.31, QED 0.27
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccccn1
InChIKey: SEAQZXSJRUUEAF-NTEUORMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 1.18, HBA 4, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C
InChIKey: YGVPPZWKNMHULZ-WSDLNYQXSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.26, ALogP 4.44, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: NVEZQJOHJFDWDI-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.38, ALogP 3.42, HBA 5, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): C(=N\Nc1nccs1)\c1cccnc1
InChIKey: CFXNYKMXCRGETH-GHXNOFRVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.26, ALogP 1.98, HBA 5, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): COc1cc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)ccc1O
InChIKey: JBJQLFAMDJRZTD-DNTJNYDQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 372.76, ALogP 2.92, HBA 6, HBD 2, PSA 101.13, QED 0.54
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: BHSUYXJASJNFAC-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 2.52, HBA 7, HBD 1, PSA 106.3, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: BWXXJPVTNZOINI-CCVNUDIWSA-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 500.5, ALogP 5.06, HBA 4, HBD 3, PSA 103.42, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N/N=C/C2CC=CCC2)cc1OC
InChIKey: MJTJQLYBJSPXOF-GZTJUZNOSA-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 288.35, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(N)=S)cc1
InChIKey: VSHYCEDNTUAAAQ-NTUHNPAUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 237.33, ALogP 1.64, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIKey: UOLMQYGIGJDZTP-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.33, ALogP 3.17, HBA 7, HBD 1, PSA 124.04, QED 0.23
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: XMGULROVIHQOQR-FYWRMAATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.45, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(Br)ccc1O
InChIKey: MMRPFTKVRMMKIU-MKMNVTDBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.12, ALogP 2.51, HBA 4, HBD 2, PSA 74.83, QED 0.68
Compound (SMILES): CC1(C)OC2OC(C(=O)N/N=C/c3cc(Br)ccc3O)C3OC(C)(C)OC3C2O1
InChIKey: HJVSJMBRFGITNA-ODCIPOBUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.3, ALogP 2, HBA 8, HBD 2, PSA 107.84, QED 0.51
Compound (SMILES): Cc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PYLDAHQOEFHNBK-XDHOZWIPSA-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.18, QED 0.7
Compound (SMILES): CCC(C)[C@@H](N)C(=O)N/N=C/c1ccc2ncccc2c1.Cl
InChIKey: MZAURFNCRPDNAM-UWEHJTGKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.06, HBA 4, HBD 2, PSA 80.37, QED 0.65
Compound (SMILES): O=C(O)CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O
InChIKey: MDTSDNQPTIRIRQ-DUEVJXGLSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  97459 nM (pChEMBL 4.011000156402588)
Descriptors: MW 303.34, ALogP 1.75, HBA 5, HBD 2, PSA 91.12, QED 0.64
Compound (SMILES): CC(C)COc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JNCKNSXNGDOGFE-CIAFOILYSA-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 386.48, ALogP 3.63, HBA 5, HBD 2, PSA 88.79, QED 0.31
Compound (SMILES): CSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1
InChIKey: OEOXTDNGOLSDOU-NWXHSJKSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.71, ALogP 3.86, HBA 6, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCOC)CC1
InChIKey: IPRPRNPVFVJIDU-HUPOLGGESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 0.43, HBA 7, HBD 2, PSA 103.95, QED 0.73
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1
InChIKey: AIVCFYHYYCCKDF-HIBZKQORSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.51, ALogP 0.91, HBA 8, HBD 0, PSA 93.79, QED 0.52
Compound (SMILES): C/C(=N\NC(N)=S)C1=CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIKey: AKPCCIPQFSCLFK-LUZQXTNPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.61, ALogP 4.14, HBA 3, HBD 3, PSA 70.64, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: SHLKDTBOZOTQLN-VIZOYTHASA-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 331.24, ALogP 1.37, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccccc1
InChIKey: AFWZHQSCLWPLKB-UNOMPAQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 1.35, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): [O-][n+]1onc2c1CCC(=N/O)/C2=N\Nc1ccccc1
InChIKey: YFXLAGXFGCCWIV-FGMCQLMKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.25, ALogP 0.9, HBA 7, HBD 2, PSA 109.95, QED 0.48
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1c[nH]nn1
InChIKey: PPMOTFXNVORQKC-KGVSQERTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.98, ALogP 2.79, HBA 4, HBD 2, PSA 74.16, QED 0.82
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2ccccc21
InChIKey: LMIMVAOOGHDALO-BUHFOSPRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.3, ALogP 2.57, HBA 4, HBD 0, PSA 47.5, QED 0.67
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccccc1
InChIKey: JHDMTNMLQQZZTI-MSUUIHNZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 3.4, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): O/N=C1\CCC\C1=C/c1ccco1
InChIKey: UGOKDRQCTOLNPS-ZDVGBALWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.2, ALogP 2.68, HBA 3, HBD 1, PSA 45.73, QED 0.53
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIKey: SFYMFDYYDBPCPJ-MWPQJANJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.29, ALogP 2.93, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Oc1ccc(Br)cc1/C=N/NC(=S)NCCc1ccccc1
InChIKey: JYCYRYJMCPZDOO-YBFXNURJSA-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 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.3, ALogP 3.2, HBA 3, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1
InChIKey: HAVBZEKWUQYREM-KEBDBYFISA-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 = 4021.73 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): Oc1nc(N/N=C\c2ccc(F)cc2)nc2ccccc12
InChIKey: RHOGBDOTAYIYFJ-MFOYZWKCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 282.28, ALogP 2.92, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2[N+](=O)[O-])c1
InChIKey: SCLSIWDYYARRJF-RIYZIHGNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.25, ALogP 2.65, HBA 7, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: BEJNDDXCDCGQOG-DJIYKLJVSA-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 304.35, ALogP 3.38, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): O=C(CCCO)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LWCVSEXCZUTKMC-XYOKQWHBSA-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 251.24, ALogP 0.82, HBA 5, HBD 2, PSA 104.83, QED 0.44
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc2ccccc2cc1O
InChIKey: HDEOQWBSDUWDHP-XDHOZWIPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 3.62, HBA 3, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)CNC(=O)c2cccs2)ccc1O
InChIKey: JYMQNQQGRVJNNO-CAOOACKPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42160 nM (pChEMBL 4.375)
Descriptors: MW 333.37, ALogP 1.34, HBA 6, HBD 3, PSA 100.02, QED 0.55
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1)Nc1ccccc1Cl
InChIKey: COTWMNLNAFRYNF-MFKUBSTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.93, ALogP 3.21, HBA 5, HBD 2, PSA 100.1, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(Cl)c2)c2cccc3cccnc23)cc1
InChIKey: MCZIUYZVJFBHFL-LQKURTRISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.99, ALogP 4.54, HBA 5, HBD 1, PSA 91.73, QED 0.3
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(F)cc2)ccc1O
InChIKey: GHNYZNHKSLDUON-YDZHTSKRSA-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 361.38, ALogP 4.61, HBA 5, HBD 1, PSA 59.12, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br
InChIKey: RFLPYUZJKWECKD-YDZHTSKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.28, QED 0.34
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c[nH]c2ccccc12
InChIKey: AKFHCKXNAMBAKX-UFFVCSGVSA-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 319.36, ALogP 2.7, HBA 3, HBD 1, PSA 65.53, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(C)o1
InChIKey: PLXIHRLPOBYJTH-XDHOZWIPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.6, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CC1CCCC(C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AGDMTVLVWTVRJX-MKILNOHCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3.86, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)c(OC)c1
InChIKey: GBVUDJINELPCMA-VXLYETTFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  50200 nM (pChEMBL 4.298999786376953)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: SHBIXMBNSNZCFJ-WQRHYEAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.34, ALogP 3.36, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: UHPDBDJDMSQTHE-YBFXNURJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.37, ALogP 3.5, HBA 7, HBD 1, PSA 110.63, QED 0.4