lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3s/c2=N/O)c1
InChIKey: DLGICIKRBTUOMV-JQIJEIRASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.31, ALogP 3.16, HBA 6, HBD 1, PSA 88.62, QED 0.45
Compound (SMILES): CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C
InChIKey: FHVLVMJFZXHAJS-BSYVCWPDSA-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 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QTADTPSSBBVBQA-DEDYPNTBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): CSc1n/c(=N/C(C)=O)ss1
InChIKey: WCKBIEKABXQWKU-XQRVVYSFSA-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 206.32, ALogP 1.37, HBA 5, HBD 0, PSA 42.32, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: LMOJKIYTTKVIHC-XDHOZWIPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: ASFBERBASNXFQG-DEDYPNTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 2.74, HBA 4, HBD 2, PSA 54.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIKey: QGCPKCLPPNWTLV-REZTVBANSA-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 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1ccc2[nH]c(O)nc2c1
InChIKey: MCPMPCHNTAYEDW-FSJBWODESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.41, ALogP 4.37, HBA 6, HBD 3, PSA 99.32, QED 0.4
Compound (SMILES): O=C(O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)ccc1O
InChIKey: QJYSGKFQZKEJDV-QGMBQPNBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.28, ALogP 2.65, HBA 6, HBD 3, PSA 120.33, QED 0.64
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1
InChIKey: WDGFEGWWPXHNAI-OEAKJJBVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.91, ALogP 3.67, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: YEDMCQSYEAXODW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.84, ALogP 4.29, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): O=S1(=O)CCC(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1
InChIKey: AEJWUFJLTIIKGH-RQZCQDPDSA-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 323.8, ALogP 3.21, HBA 4, HBD 0, PSA 59.64, QED 0.81
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C
InChIKey: ZUZLKSNDVSUMBQ-LICLKQGHSA-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 312.4, ALogP 2.79, HBA 5, HBD 0, PSA 50.49, QED 0.55
Compound (SMILES): COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: JUEWNXRUTKPSTG-VDNMGETQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 1.39, HBA 6, HBD 4, PSA 120.25, QED 0.33
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: OMUXJOYQDRNEOP-VXLYETTFSA-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 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-UAKSEAGPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1ccc(Cl)cc1Cl
InChIKey: JQBCNIPKYZYSGP-GAYQJXMFSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 271.11, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIKey: WEBOWIQQSVLNMU-VXLYETTFSA-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 350.33, ALogP 2.92, HBA 6, HBD 2, PSA 117.72, QED 0.43
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-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 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JNFMAJFWIHFDOG-CCVNUDIWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 506.99, ALogP 5.77, HBA 5, HBD 2, PSA 57.48, QED 0.26
Compound (SMILES): COc1ccc(/C=N\n2nnc3ccccc32)cc1
InChIKey: XNZVPGGSVXSUSN-GDNBJRDFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc2ccccc2o1
InChIKey: ACVNKFNHLGUSKG-OQLLNIDSSA-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 254.25, ALogP 2.79, HBA 4, HBD 1, PSA 67.74, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIKey: CLGBVQWRRPVQPL-QGMBQPNBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 1.36, HBA 6, HBD 3, PSA 104.04, QED 0.57
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/NC2=NC(=O)C(C)S2)c1
InChIKey: SIMURZMYWZAWSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.49, ALogP 2.7, HBA 7, HBD 1, PSA 97.19, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(Br)cc2)c1C
InChIKey: SGCLBCAAGJECMI-DJKKODMXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.25, ALogP 3.33, HBA 4, HBD 2, PSA 83.55, QED 0.47
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ODDZBALTIPAXCP-LDADJPATSA-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 276.34, ALogP 3.44, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CO/N=C\c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C
InChIKey: KNABZFDFZZRLPK-IDUWFGFVSA-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 311.17, ALogP 3.54, HBA 4, HBD 0, PSA 43.59, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1
InChIKey: RCOAEHIFUXAUKG-MSKUYSOUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 374.4, ALogP 3.31, HBA 6, HBD 4, PSA 106.31, QED 0.39
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccccc1Br
InChIKey: POPWRJLTVYJUGG-VCHYOVAHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.26, ALogP 4.48, HBA 4, HBD 1, PSA 30.18, QED 0.54
Compound (SMILES): CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccc4ccccc4c3)c2O)c(O)n1
InChIKey: ZZZLCMFFMVFAKP-VULFUBBASA-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 468.54, ALogP 5.07, HBA 9, HBD 2, PSA 109.31, QED 0.27
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccco2)[nH]n1
InChIKey: FTQZEEUTJZZQNF-WUXMJOGZSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 274.31, ALogP 1.74, HBA 7, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
InChIKey: RETDGYFISCEZRO-OHGISNTKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.34, ALogP 1.07, HBA 9, HBD 2, PSA 116.65, QED 0.27
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1N
InChIKey: DSDVTVVAHKMKMX-LSHDLFTRSA-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 379.25, ALogP 3.71, HBA 4, HBD 3, PSA 96.58, QED 0.42
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1cnccn1
InChIKey: RZCZPZKKVMQBGO-DJKKODMXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.4, ALogP 2.71, HBA 6, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)ccc1Cl
InChIKey: GFXHOXSPAONPJO-YCPBAFNGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.85, ALogP 3.69, HBA 5, HBD 1, PSA 100.18, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccco1
InChIKey: USYLPBAZSHLWLP-BULSJCKZSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.35, ALogP 3.13, HBA 7, HBD 0, PSA 85.93, QED 0.42
Compound (SMILES): Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: QVCXKYPCPHKZGA-LICLKQGHSA-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 275.31, ALogP 3.2, HBA 4, HBD 1, PSA 58.86, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SCC)nc(O)c2C1c1ccncc1
InChIKey: CKBGMJWDAHMTEJ-SFQUDFHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.45, ALogP 3.73, HBA 8, HBD 2, PSA 100.72, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: BQGDCUBBCXAHON-WSDLNYQXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.82, ALogP 4.28, HBA 5, HBD 1, PSA 73.06, QED 0.49
Compound (SMILES): CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: LWVORGVUNADPOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.75, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/C=C/c1ccccc1
InChIKey: OMZFNNXNDFYTAW-DYTMQZIQSA-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 331.38, ALogP 4.08, HBA 4, HBD 1, PSA 67.49, QED 0.57
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1
InChIKey: QFTZYNFWNUHNGG-DUPDGBOPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.32, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(C)cc2)cc1OC
InChIKey: VPWFVKUTGCYCFH-WJTDDFOZSA-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 386.45, ALogP 4.62, HBA 3, HBD 0, PSA 51.13, QED 0.66
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIKey: VRFKREKLXZZFDW-AQHIEDMUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.78, ALogP 3.84, HBA 6, HBD 3, PSA 133.93, QED 0.33
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
InChIKey: WKALHYDZUQQREG-AWNIVKPZSA-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 275.27, ALogP 1.05, HBA 8, HBD 3, PSA 112.75, QED 0.56
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: SBPONPYFLUSPHR-WUXMJOGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.25, ALogP -0.2, HBA 10, HBD 3, PSA 168.66, QED 0.39
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: QAWUZCAQPFUKTP-PXLXIMEGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 4.13, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIKey: RKGDDBZIAUEDAP-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 2.56, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccccc1O
InChIKey: AHNMIMJVEMDAKH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.32, ALogP 3.42, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(F)cc1
InChIKey: SLAGDIHKJSWQOE-LSHDLFTRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.38, ALogP 1.45, HBA 8, HBD 2, PSA 109.96, QED 0.39
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(/O)OC(C)C
InChIKey: SRHWFLZFMIMNFP-OWBHPGMISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.31, ALogP 1.43, HBA 6, HBD 3, PSA 99.35, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIKey: ARFHNEJAPQHBIC-RGVLZGJSSA-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 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1
InChIKey: INEBTRUJHUYRQT-KOEQRZSOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.56, ALogP 2.4, HBA 10, HBD 1, PSA 92.93, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: BNGPZYLUJCSGGM-HZHRSRAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.49, ALogP 2.94, HBA 6, HBD 1, PSA 121.98, QED 0.3
Compound (SMILES): COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
InChIKey: XPQRYAAEEVHBLQ-VIZOYTHASA-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 288.26, ALogP 2.15, HBA 7, HBD 2, PSA 109.88, QED 0.5
Compound (SMILES): C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: HVRRYBKKUQWSHY-OEAKJJBVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.5, ALogP 3.53, HBA 5, HBD 2, PSA 63.47, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1
InChIKey: UJIMRNKCZDIROB-HZHRSRAPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 3.8, HBA 6, HBD 1, PSA 88.07, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c(C)[nH]c2ccccc12
InChIKey: IGZHEYIPQMWXAG-YDZHTSKRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.44, ALogP 4.25, HBA 6, HBD 2, PSA 109.34, QED 0.28
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: FZKWOMIHWFCYEI-XMHGGMMESA-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 371.4, ALogP 1.85, HBA 7, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FENDSNIZLWRLFD-KEBDBYFISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.37, ALogP 1.55, HBA 6, HBD 2, PSA 122.93, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: WUFGELHHHUCOLL-DJKKODMXSA-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 = 3829 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.42, ALogP 1.73, HBA 11, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C/c1coc2ccccc2c1=O
InChIKey: TTYAJTCHBAXHGP-RGVLZGJSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 6251.41 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.35, ALogP 2.58, HBA 5, HBD 2, PSA 91.9, QED 0.55
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C=C/c1ccco1
InChIKey: HSOJQQIHMCCHMP-MOPJDAFUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.42, ALogP 3.76, HBA 7, HBD 2, PSA 84.89, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)cc1
InChIKey: VQIJGQPVYQKSSH-NTEUORMPSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 257.25, ALogP 2.75, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: FLYVRNTWBAQBNY-MUBRZRMLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.45, ALogP 3.7, HBA 7, HBD 1, PSA 61.53, QED 0.51
Compound (SMILES): N#Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: YYDHTZMSSFTUTH-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.31, ALogP 4.17, HBA 3, HBD 1, PSA 56.38, QED 0.71
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JQKWFGRLOQRPKF-VXLYETTFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 435.23, ALogP 2.93, HBA 6, HBD 3, PSA 133.93, QED 0.35
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O
InChIKey: WFXXEAULVULCQX-ZMFRSBBQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.46, ALogP 3.35, HBA 7, HBD 2, PSA 146.15, QED 0.28
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)o1
InChIKey: HKNHDYVECJFIRG-ZMOGYAJESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.94, ALogP 4.73, HBA 7, HBD 1, PSA 85.31, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)o1
InChIKey: UUBPDEVWPORETD-RQZCQDPDSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.31, ALogP 2.45, HBA 5, HBD 3, PSA 103.51, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: CTNYGHVYNHBOIS-YDZHTSKRSA-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 401.46, ALogP 3.33, HBA 6, HBD 2, PSA 110, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O
InChIKey: ZGMBWXNFIUNASM-WGARJPEWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.4, ALogP 4.98, HBA 5, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RMFXCSXURBKJBM-OEAKJJBVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.39, ALogP 4.16, HBA 6, HBD 0, PSA 90.39, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIKey: WJZKZBJPEOMXAJ-NKVSQWTQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.38, ALogP 2.77, HBA 5, HBD 3, PSA 87.74, QED 0.49
Compound (SMILES): CCCO/N=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BREYHEUBDOKYFX-FBMGVBCBSA-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 280.33, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 2707.5 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): CCC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: QVBOXQCCRHQMMS-NVNXTCNLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.34, ALogP 0.56, HBA 8, HBD 1, PSA 86.21, QED 0.66
Compound (SMILES): CC1=Nc2ncnn2C(c2ccco2)/C1=C(\O)OCc1ccccc1
InChIKey: HPOVACSFWJBXBH-BMRADRMJSA-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 336.35, ALogP 3.55, HBA 7, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): Oc1c(/C=N/c2ccc(Cl)cc2)cnn1-c1cccc(Cl)n1
InChIKey: NYQWAIXBCOZOLQ-QGMBQPNBSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 333.18, ALogP 4.03, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)nc(O)c23)CO1
InChIKey: JCFXWAYYNUWGMM-DJKKODMXSA-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 354.44, ALogP 3.69, HBA 7, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1
InChIKey: ZLESZEOZBWKAAO-PDGQHHTCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.43, ALogP 2.89, HBA 9, HBD 0, PSA 120.61, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Br)o1
InChIKey: JDRYSMXWTTZHLO-WYMPLXKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.27, ALogP 4.8, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1
InChIKey: URELFUGYBZRLFD-LNKIKWGQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.2, ALogP 1.19, HBA 9, HBD 3, PSA 156.63, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIKey: YSARXVQQDBXBJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.64, ALogP 2.61, HBA 7, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CMSOERODYKCNHG-SSZFMOIBSA-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 294.81, ALogP 2.66, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCCO)cc1
InChIKey: DFXBDXAGYGYANR-GXDHUFHOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 0.98, HBA 4, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1
InChIKey: FNUSWBXMBLFVIU-GYHWCHFESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.53, ALogP 4.07, HBA 6, HBD 1, PSA 80.23, QED 0.72
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccccn2)cc1
InChIKey: CJMIMAFVXQSAKG-JLHYYAGUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 3.15, HBA 3, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HWTCLWDKHHWPKU-SRZZPIQSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): CC(/C=N/NC(=O)c1cccnc1)=C\c1ccco1
InChIKey: QYDKBKUMUVAGJL-CCUWFILGSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): Cc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1
InChIKey: MXBMCMBIDVBYJI-NVNXTCNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.29, ALogP 1.48, HBA 6, HBD 1, PSA 85.31, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1cn(CC(C)COc2ccccc2)c2ccccc12
InChIKey: DPHDPRRPFQCDMK-WSDLNYQXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 4.05, HBA 5, HBD 1, PSA 64.85, QED 0.51