lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc2ccccc2o1
InChIKey: BUMXSHBMVVXNRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cn1c(NN)nc2sc3c(c2c1=O)CCC3
InChIKey: DNSALPSPBTXTOI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.3, ALogP 0.77, HBA 6, HBD 2, PSA 72.94, QED 0.57
Compound (SMILES): Cc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1
InChIKey: LUJQDVNXLODIMH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.31, ALogP 2.4, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc1ccccc1
InChIKey: DDGJLZWYTNCSEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.31, ALogP 3.02, HBA 3, HBD 0, PSA 58.86, QED 0.49
Compound (SMILES): CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]
InChIKey: CSXZOGWWQNYZQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.34, ALogP 1.84, HBA 5, HBD 1, PSA 66.61, QED 0.66
Compound (SMILES): NN/C(=C\[N+](=O)[O-])Nc1ccccc1
InChIKey: JQUNGESKERUBCQ-VURMDHGXSA-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 194.19, ALogP 0.64, HBA 5, HBD 3, PSA 93.22, QED 0.37
Compound (SMILES): COc1cc(-c2nnc(COc3ccc4ccccc4c3)o2)cc(OC)c1OC
InChIKey: YQSZNXNIMNYRPT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.41, ALogP 4.49, HBA 7, HBD 0, PSA 75.84, QED 0.46
Compound (SMILES): COc1ccc(NC(S)=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: NZKZBEGBJNYIMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.55, ALogP 3.83, HBA 8, HBD 5, PSA 172.26, QED 0.09
Compound (SMILES): COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC
InChIKey: ZFFMKYAYCWUYMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.53, ALogP 3.84, HBA 7, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): CC(C)Cn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)c1=N
InChIKey: BQTKBBVVGSBWKU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 422.53, ALogP 5.95, HBA 5, HBD 1, PSA 59.74, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[I-]
InChIKey: JUUWYQFWTIMCNM-UHFFFAOYSA-M
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 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1ccco1
InChIKey: PSGUXMFCFIJKII-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: JLEPUHAVBNVZTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.33, ALogP 5.88, HBA 5, HBD 1, PSA 92.13, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3OC)nc(N3CCN(C)CC3)n2)c(OC)c1
InChIKey: SDGYUCWQEJQFMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.56, ALogP 3.15, HBA 11, HBD 2, PSA 106.13, QED 0.47
Compound (SMILES): COc1ccc(CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1OC
InChIKey: VIEAWYNYPSGKPA-LFIBNONCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.47, ALogP 3.74, HBA 6, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): c1ccc2[nH]c(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIKey: GVEZPHNCZIZTAY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZXNGGHDOLGVIBR-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.15, ALogP 4.57, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc(C)cc2)c2ccccc21
InChIKey: NGYOGKGATBXFQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.81, ALogP 4.51, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): COC(=O)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: JBPQMIUBHMGWPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 2.5, HBA 8, HBD 0, PSA 84.68, QED 0.59
Compound (SMILES): CN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZZDLIHXGIYUXEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.4, ALogP 2.41, HBA 5, HBD 1, PSA 117.7, QED 0.77
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC1CCCC1
InChIKey: GUOHQQVAMZJYCT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.52, ALogP 3.66, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): O=C(OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-FRVBVUGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Nc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1
InChIKey: BQCZGIQILFZTOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 16814 nM (pChEMBL 4.769999980926514)
Descriptors: MW 303.32, ALogP 2.8, HBA 4, HBD 2, PSA 89.42, QED 0.53
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1
InChIKey: POOCGZJFEZXCMC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.48, ALogP 3.42, HBA 9, HBD 0, PSA 91.11, QED 0.38
Compound (SMILES): CCc1ccccc1OCC(=O)Nc1nc(-c2cccnc2)cs1
InChIKey: KEOSSASXNJTLHN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.42, ALogP 3.79, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccco3)cnc21
InChIKey: DVUILMVGYSNGIM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.36, ALogP 1.26, HBA 7, HBD 1, PSA 94.95, QED 0.78
Compound (SMILES): Cc1cc(NC(c2cccnc2)c2ccc3cccnc3c2O)no1
InChIKey: IUJMZOWHMWOMAX-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 332.36, ALogP 3.83, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIKey: HXEHNYSFNSVPOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 5.57, HBA 6, HBD 1, PSA 92.08, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCc1c[nH]c2ccccc12
InChIKey: GGIUFEPHEKTDQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.88, ALogP 4.58, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1CCCCC1
InChIKey: XDXBZECTUCSCMV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.43, ALogP 3.4, HBA 4, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): C(=C/c1ccco1)\c1nc2ccccc2[nH]1
InChIKey: LPLLNBVBHIZVJV-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 210.24, ALogP 3.33, HBA 2, HBD 1, PSA 41.82, QED 0.7
Compound (SMILES): N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCCc1ccccc1
InChIKey: QDRCCHBMMLQUME-HMMYKYKNSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8726 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.91, ALogP 4.86, HBA 3, HBD 2, PSA 81.99, QED 0.42
Compound (SMILES): C=C[S+]([O-])c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: JMYKVYIOIYMTPA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.8, ALogP 2.4, HBA 6, HBD 0, PSA 78.67, QED 0.48
Compound (SMILES): O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1
InChIKey: NJIMUFXQJIESCA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 1.56, HBA 6, HBD 1, PSA 81.54, QED 0.62
Compound (SMILES): S=C(NCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: KHNANZQXGXUCGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: IOJBBOQIPQPVEF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9161 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.24, ALogP 1.96, HBA 5, HBD 1, PSA 84.3, QED 0.86
Compound (SMILES): CCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3
InChIKey: GXTWAXDCKTXFAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.35, ALogP 2.62, HBA 6, HBD 1, PSA 113.68, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: DYHIDFWZUJVUIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.5, ALogP 2.74, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccc1O
InChIKey: BZYJFMIVYYQOBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 3.44, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIKey: SPEMZWAGAJZQEX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 3.37, HBA 6, HBD 1, PSA 61.2, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2)cc1
InChIKey: LHCHMNFZVIHXMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 1, PSA 57.28, QED 0.61
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1
InChIKey: CEEKQLBCXYMALN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.4, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(OC(=O)NC)ccc3n2)c1
InChIKey: AKRALQQJEDBPAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.34, ALogP 2.44, HBA 6, HBD 2, PSA 93.96, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc3ccccc3oc2=O)s1
InChIKey: AISFDDFSTIIUSV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.28, ALogP 2.5, HBA 5, HBD 1, PSA 69.12, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: YKEPVTYEJGRNAL-ZHACJKMWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.83, ALogP 5.53, HBA 2, HBD 3, PSA 53.49, QED 0.18
Compound (SMILES): Cl.O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(c2ccccc2)CC1
InChIKey: CEZSGZMICYMXJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.44, ALogP 4.68, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2cc3ccc(C)cc3nc2O)Cc2nnnn2C2CCCC2)cc1
InChIKey: GKTNLBDANTXZCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.57, ALogP 4.56, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCCC4=O)n(C)c3nc12
InChIKey: KCENDWSEHXDHAT-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 381.44, ALogP 1.24, HBA 6, HBD 1, PSA 88.71, QED 0.67
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1cccs1
InChIKey: ALVGDMCSDZDMMY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.91, ALogP 3.15, HBA 6, HBD 1, PSA 78.72, QED 0.48
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HELAVOAYVFEPNG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): Cc1cc(C)c2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1
InChIKey: FXRWTFIOSCXZIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.63, ALogP 4.42, HBA 6, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(F)cc3)c2)cc1
InChIKey: LBTMWVSSAQPPGS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.37, ALogP 4.93, HBA 4, HBD 1, PSA 64.4, QED 0.48
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: SUEPHJZWOCMERQ-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 254.33, ALogP 3.85, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: AYSKWNKEYCQXQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.46, ALogP 3.98, HBA 6, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C(c5cccc6ccccc56)CC4c4ccccc4)C3C2=O)cc1
InChIKey: YXRWXGLNQSUYFB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 35656 nM (pChEMBL 4.449999809265137)
Descriptors: MW 542.6, ALogP 4.82, HBA 7, HBD 0, PSA 98.01, QED 0.34
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1
InChIKey: MFOIDJVVDQNIJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 412.58, ALogP 2.86, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccccc2Sc2ccccc21.[Cl-]
InChIKey: BGFUDTHFVLYPMU-UHFFFAOYSA-M
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.44, ALogP 6.53, HBA 3, HBD 0, PSA 29.12, QED 0.3
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3O)nc(-c3ccccc3)c2c1
InChIKey: YTPADZXRLWOWSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1N1CCCCC1
InChIKey: VOCPADKFMMRXMZ-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 414.42, ALogP 4.74, HBA 5, HBD 0, PSA 55.57, QED 0.55
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(N(C)C)cc2)c2ccc(OCC(N)=O)cc12
InChIKey: BJKSOYNMYFCBBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.07, HBA 5, HBD 1, PSA 77.56, QED 0.68
Compound (SMILES): O=c1c2ccccc2cnn1-c1ccc2ccccc2c1
InChIKey: FSLCVBMZDHZDKO-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 272.31, ALogP 3.54, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCn1c(S)nnc1-c1cc2ccccc2cc1O
InChIKey: MGJTUWIRWFUWOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.35, ALogP 3.11, HBA 5, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCC1
InChIKey: LNGCCBILHXCZLI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 3.66, HBA 5, HBD 0, PSA 63.16, QED 0.7
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: RKHXGLNUAKQDOO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 422.55, ALogP 4.32, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12
InChIKey: OWZUCQMDVLKNQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.27, ALogP 2.76, HBA 6, HBD 0, PSA 93.2, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: FWOCAZRCMAWTRL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.43, ALogP 5.6, HBA 6, HBD 1, PSA 98.23, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
InChIKey: VPLDARKGWVVURE-FMIVXFBMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5494 nM (pChEMBL 5.260000228881836)
Descriptors: MW 293.28, ALogP 1.69, HBA 5, HBD 1, PSA 106.07, QED 0.4
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: CEGPLYZCVFIDPM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.53, ALogP 3.24, HBA 4, HBD 3, PSA 65.21, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: KZBLBCMYJZEAST-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.38, ALogP 3.36, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIKey: ZIHABUDIUDKLQR-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 380.4, ALogP 5.13, HBA 7, HBD 0, PSA 69.36, QED 0.43
Compound (SMILES): CCc1ccc(-c2csc3[n+]2CCN3C(C)=O)cc1.[Br-]
InChIKey: LTBWXLSCXSYDSS-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.38, ALogP 2.63, HBA 2, HBD 0, PSA 24.19, QED 0.77
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FAJDETCVQBTNNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
InChIKey: WBZYJUTYGQVPOY-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.59, ALogP 5.19, HBA 7, HBD 1, PSA 69.36, QED 0.29
Compound (SMILES): CN(C)/C=C1\Oc2ccc3ccccc3c2C1=O
InChIKey: QBJQEQYZERVILO-LCYFTJDESA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.27, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C
InChIKey: RKCRDSSCYRAMCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 3.4, HBA 7, HBD 0, PSA 60.9, QED 0.41
Compound (SMILES): S=C(NNc1cccc(Cl)c1)NC1CCCCC1
InChIKey: KNZUCLHMNXFKHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.83, ALogP 3.46, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): Cc1sccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: FMZWMTPWSPYKQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.37, ALogP 2.27, HBA 6, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): c1csc(-c2cn3ccc4ccccc4c3n2)c1
InChIKey: LYUNEGGFOJLIOK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.33, ALogP 4.22, HBA 3, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIKey: MTAVMRDIGKGDCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.55, ALogP 3.92, HBA 9, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1
InChIKey: HQNTVYPQNLVIIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.53, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.51
Compound (SMILES): CCN1CCCC1CNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: AJNUWNVGWAWEEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 3.1, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): C/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1
InChIKey: KWNHPLRWRWAJHX-KRXBUXKQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.22, ALogP 2.11, HBA 5, HBD 1, PSA 110.53, QED 0.61
Compound (SMILES): Cn1cc(-c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: VAOJPVFGQGCSBH-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 247.3, ALogP 3.72, HBA 2, HBD 1, PSA 33.61, QED 0.55
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIKey: LEZVUAJMLYVWAA-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 484.91, ALogP 5.2, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): O=P(C(=NNc1ccc(Br)cc1)Nc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIKey: QPIWJDMNIYKGFK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28355 nM (pChEMBL 4.546999931335449)
Descriptors: MW 508.36, ALogP 4.1, HBA 5, HBD 2, PSA 78.43, QED 0.26
Compound (SMILES): O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HXKUZSPJWYJKHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.46, ALogP 4.15, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn2ccccc12
InChIKey: WSNCQCYNZNVYMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.28, ALogP 2.4, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC(C)C3
InChIKey: BPAPOPKXPYEWIU-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 384.53, ALogP 3.96, HBA 8, HBD 1, PSA 93.41, QED 0.54
Compound (SMILES): CCc1nc(N2CCCC(C)C2)c2oc3ccccc3c2n1.Cl
InChIKey: CLNPXYYRYVXBDU-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 295.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIKey: LSZXXHVNJYQOLK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.99, ALogP 2.4, HBA 5, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1
InChIKey: WWWWKLIOSVCKBH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.48, ALogP 3.47, HBA 7, HBD 1, PSA 85.17, QED 0.73