lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(CC(=O)Nc1cccnc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: SXCWRKLTZQLGAC-KEBDBYFISA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.77, ALogP 2.78, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: JAQZBYQVFMGKSB-RGVLZGJSSA-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 384.39, ALogP 2.79, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(Cl)c(Cl)c1
InChIKey: DWDNVNFJJHAFHA-KPSZGOFPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.61, ALogP 3.86, HBA 5, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-POUKISRJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1
InChIKey: KZBOZJYUPULZBU-VCHYOVAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.43, ALogP 1.97, HBA 7, HBD 3, PSA 115.12, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccccc1Br
InChIKey: YVBBKZHKZKLGMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.13, ALogP 4.89, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl
InChIKey: OUKKCKOGGVBSCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.79, ALogP 2.38, HBA 8, HBD 1, PSA 100.44, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1
InChIKey: ZGWMOSSZJKBYAW-KOEQRZSOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.52, ALogP 2.46, HBA 6, HBD 2, PSA 81.06, QED 0.25
Compound (SMILES): COc1ccc(/C=N/CC2COc3ccccc3O2)cc1OC.Cl
InChIKey: HDYSUKLYYFJTDL-ZIOFAICLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 313.35, ALogP 2.96, HBA 5, HBD 0, PSA 49.28, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: RNLCIEBMEQDTCS-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.26, ALogP 0.97, HBA 7, HBD 3, PSA 164.14, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: UXDAOVPXEVJGSK-BUHFOSPRSA-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 425.51, ALogP 4.46, HBA 6, HBD 2, PSA 101.3, QED 0.41
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc2c(c1)OCO2
InChIKey: KQJWUNCTGRNVAW-CXUHLZMHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 2.36, HBA 4, HBD 1, PSA 46.09, QED 0.39
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3Cl)C1=O)C2(C)C
InChIKey: CETZOYBPMNXHSU-FBHDLOMBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.99, ALogP 4.05, HBA 5, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): CCOC(=O)/C=N/c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: VLIYOPACRJVEFT-LFYBBSHMSA-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 254.25, ALogP -1.07, HBA 8, HBD 1, PSA 108.68, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: VNKPQKKXMUFBHH-OQLLNIDSSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): COc1ccccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: JMZBDXCPYBTTHJ-FSJBWODESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.39, ALogP 4.13, HBA 6, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): CO/N=C(/C)c1ccc(CC#N)s1
InChIKey: SOUFFSDRIPGARF-XFFZJAGNSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 194.26, ALogP 2.18, HBA 4, HBD 0, PSA 45.38, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: ILDQEXUKJZZGII-CPNJWEJPSA-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 341.42, ALogP 2.47, HBA 7, HBD 1, PSA 71.87, QED 0.64
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: CUXDVNJSDGYRNJ-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 3.26, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O
InChIKey: AYILCHXFOUWIBL-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.34, ALogP 2.43, HBA 6, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): CCCCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: JILUSASYHYQUNC-MDWZMJQESA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 281.41, ALogP 2.86, HBA 5, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12
InChIKey: WZWIBFRELVHJMP-WQLSENKSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.22, ALogP 2.72, HBA 6, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1\CCCCc2ccccc21
InChIKey: HRCGFEBEDZVSPV-HEHNFIMWSA-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 338.41, ALogP 3.32, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(Br)c1O
InChIKey: VANNOQIAVNYVHP-DJKKODMXSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.3, ALogP 3.5, HBA 8, HBD 2, PSA 81.76, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1
InChIKey: KJVZQBPFMPUQEW-GIJQJNRQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.21, ALogP 3.58, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): C/C(=N\O)C(=O)C(CN1CCCCC1)CN1CCCCC1
InChIKey: DIOOSUUGLJQHEO-SAPNQHFASA-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 295.43, ALogP 1.99, HBA 5, HBD 1, PSA 56.14, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2
InChIKey: KBVHDJIFLWXTDG-ZVBGSRNCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.79, ALogP 3.8, HBA 6, HBD 1, PSA 85.95, QED 0.55
Compound (SMILES): COc1cc(O)sc1/C=N/c1ccc(Cl)cc1
InChIKey: NXIGRSUCNGBXTK-VGOFMYFVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.74, ALogP 3.87, HBA 4, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCC(C)(C)C)N=O)N=O)N=O.[Na+]
InChIKey: VAHCDBDZYQKGAW-UKOKCHKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.6, ALogP 5.23, HBA 6, HBD 0, PSA 98.01, QED 0.26
Compound (SMILES): COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12
InChIKey: UIDRWIIEELIULI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 3.59, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): O=C(O)C=Cc1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: JQSLLFZEXIZIEQ-QGMBQPNBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.25, ALogP 4.31, HBA 4, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1ccc2c(c1)OCO2
InChIKey: ZZOJYPSXAIOUPM-DENHBWNVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.28, ALogP 2.64, HBA 6, HBD 1, PSA 77.74, QED 0.48
Compound (SMILES): COc1ccccc1/N=C/c1c(C)nn(-c2ccc(C)cc2C)c1O
InChIKey: DGUOQGADFXPVFT-CIAFOILYSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.41, ALogP 4.26, HBA 5, HBD 1, PSA 59.64, QED 0.72
Compound (SMILES): Cc1ccc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: APHKDARJIGKYFO-CHHVJCJISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.71, ALogP 3.56, HBA 4, HBD 2, PSA 66.21, QED 0.57
Compound (SMILES): CNc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1.Cl
InChIKey: MOWUIBGNOHGIRU-YLFUTEQJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.37, ALogP 3.01, HBA 9, HBD 3, PSA 130.26, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N/O
InChIKey: KQGJMMVLCDHRAB-NYYWCZLTSA-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 274.07, ALogP 1.72, HBA 4, HBD 2, PSA 79.12, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)C1CC12CCC2
InChIKey: PQVDPFLEIKWYQB-ODLFYWEKSA-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 344.37, ALogP 2.61, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIKey: XJDRFNXNLDXAGP-BSYVCWPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.46, ALogP 4.53, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)ccc1OC(=O)N(C)C
InChIKey: BMBZXYVRLJREKK-ZMOGYAJESA-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 438.48, ALogP 2.22, HBA 6, HBD 1, PSA 100.54, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/N2CCCCC2)cc1O
InChIKey: GLQKJUQBWCHQHG-UKTHLTGXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.27, ALogP 1.92, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: GMLPHXQGWJISDL-RGVLZGJSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.34, ALogP 2.73, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1
InChIKey: FCPOYOKOLQMXBR-LPYMAVHISA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)CCc2ccccc2)c(OC)c1
InChIKey: DEPCADUOOVPKME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 3.16, HBA 5, HBD 2, PSA 89.02, QED 0.51
Compound (SMILES): CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: ABYYMJRWMWVUQX-DONCZSHCSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.41, ALogP 3.41, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIKey: VAGXEILWHSXRFT-IBWGPUADSA-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 263.32, ALogP 1.68, HBA 6, HBD 2, PSA 70.11, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-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 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/NC(=O)c3ccco3)oc2c1
InChIKey: ROEVQSIWTPKKIA-MNDPQUGUSA-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 = 10629 nM (pChEMBL 4.96999979019165)
Descriptors: MW 327.3, ALogP 1.38, HBA 6, HBD 2, PSA 120.06, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: BPKFVEYHURNAKF-VHXPQNKSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.49, ALogP 2.88, HBA 10, HBD 0, PSA 105.42, QED 0.51
Compound (SMILES): O=C(N/N=C1\CCS(=O)(=O)c2ccc(F)cc21)c1ccc([N+](=O)[O-])cc1
InChIKey: VOTUMZUEIGUCKD-NBVRZTHBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.35, ALogP 2.05, HBA 6, HBD 1, PSA 118.74, QED 0.5
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(Cl)nc2c1
InChIKey: ZKRUMXFCCXBUME-KEBDBYFISA-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 335.8, ALogP 4.52, HBA 4, HBD 2, PSA 65.96, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccco2)n1
InChIKey: HJJHAFQKCZPHLI-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.31, ALogP 3.49, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1ccccn1
InChIKey: CHKQDHWITYZYQX-RQZCQDPDSA-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 334.17, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/N=c2\nc3ccccn3s2)cc1
InChIKey: YJQJZYOAAZRCDK-JQIJEIRASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.33, ALogP 2.15, HBA 5, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2ccc(O)cc2)n1O
InChIKey: DFCLAOOVFIWIBJ-CXUHLZMHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.29, ALogP 1.79, HBA 7, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccc2ccccc2n1
InChIKey: IMZWHRDXHICNSJ-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.2, ALogP 4.44, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1ccc(Cn2cccc2/C=N/NC(=S)Nc2ccc(C)cc2)cc1
InChIKey: LFJNHROBAJAOQI-HYARGMPZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.5, ALogP 4.47, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1
InChIKey: PWDGBFZGNFZPBM-LPYMAVHISA-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 373.44, ALogP 3.76, HBA 6, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(N)=S
InChIKey: NBVIEWBYTDFLHB-MDWZMJQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.25, ALogP 1.17, HBA 6, HBD 2, PSA 117.34, QED 0.36
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIKey: TZDQUZYIATYIIL-HPWKYORPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.18, ALogP 3.68, HBA 3, HBD 3, PSA 56.65, QED 0.29
Compound (SMILES): COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N/c1cccc(OC)c1
InChIKey: DMGPQGJJPPJHIH-GHVJWSGMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.51, ALogP 4.79, HBA 5, HBD 0, PSA 46.95, QED 0.62
Compound (SMILES): C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1ccco1
InChIKey: OHOZWMLATLVAIH-RCCKNPSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 3.58, HBA 4, HBD 0, PSA 31.98, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1
InChIKey: IWPQXVLIEQXDQL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.33, ALogP 0.86, HBA 5, HBD 2, PSA 92.68, QED 0.49
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccccc1)=C(/O)OCC
InChIKey: DYULNZITCSVEBQ-OISSKHQPSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.38, ALogP 3.25, HBA 7, HBD 1, PSA 85.94, QED 0.36
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: QSEXTKQPFOPHJI-JFXMLQPQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.47, ALogP 3.69, HBA 7, HBD 0, PSA 52.02, QED 0.5
Compound (SMILES): CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1
InChIKey: RQRCEVNKLAYFPF-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.39, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3ccccc3c2)cs1
InChIKey: WTRMIIJZSVOYJC-GZTJUZNOSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.38, ALogP 4.18, HBA 3, HBD 0, PSA 28.49, QED 0.53
Compound (SMILES): C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(Br)cc1
InChIKey: MFQPUFGHYQLDRC-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.21, ALogP 3.69, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1
InChIKey: PYBDINXDOCCXQO-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 1.9, HBA 9, HBD 4, PSA 116.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CCC(CC(C3)C1)C2
InChIKey: WILUWTLJUAVETM-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.31, ALogP 4.12, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: OFZVMVBCQIDHQW-RIYZIHGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VNUAROAVXUOXEL-LTGZKZEYSA-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 323.44, ALogP 3.24, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1cccnc1
InChIKey: LNPOBRXJZYGQMS-MOHJPFBDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.46, ALogP 3.78, HBA 4, HBD 0, PSA 31.73, QED 0.68
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIKey: MUTZDQVHBZCYEX-VFCFBJKWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.56, ALogP 3.35, HBA 6, HBD 3, PSA 88.4, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIKey: PNASZGKAFKRRQX-OVCLIPMQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.28, ALogP 2.57, HBA 5, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc[n+]([O-])cc1
InChIKey: TZJSTVUZWGMVQM-XSFVSMFZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.35, ALogP 2.88, HBA 4, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC
InChIKey: IJOMFFGZFKANAJ-MOSHPQCFSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.55, ALogP 2.27, HBA 9, HBD 1, PSA 116.42, QED 0.46
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCC2
InChIKey: LMUYFGDTLHZRRW-NTUHNPAUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.31, ALogP 2.33, HBA 3, HBD 0, PSA 39.39, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2Br)c2ccccc21
InChIKey: NNYFUJSONPCTFT-NBVRZTHBSA-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 359.18, ALogP 2.99, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIKey: FGPSHLQGBXAFHT-XSFVSMFZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 3.08, HBA 5, HBD 1, PSA 89.53, QED 0.42
Compound (SMILES): Cn1ncc(/N=C/c2ccccc2[N+](=O)[O-])c1C(N)=O
InChIKey: QJDPUEUZLZXAOB-MKMNVTDBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.25, ALogP 1.18, HBA 6, HBD 1, PSA 116.41, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2cccnc2)c(O)c1
InChIKey: GCIWFUYKVSPVTR-QLBZYLJCSA-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 378.41, ALogP 3.73, HBA 8, HBD 2, PSA 96.14, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: XULZTSNFDLCGFC-QGOAFFKASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.34, HBA 8, HBD 1, PSA 101.41, QED 0.51
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
InChIKey: WATAXJWZQCJLGM-HNENSFHCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.45, ALogP 2.34, HBA 8, HBD 0, PSA 88.35, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)c(Cl)c1
InChIKey: NZUWERNBMZBVHC-ZMOGYAJESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: FPDMXLIDOJCXGJ-PXLXIMEGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.51, ALogP 4.37, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccc2Cl)[nH]n1
InChIKey: CZLMUCHZLCIFLT-VCHYOVAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.78, ALogP 2.83, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIKey: PCBFIUXFHFMWGB-GZTJUZNOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O
InChIKey: KTAMRCUYDRGVRT-VXLYETTFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O
InChIKey: SKSFBIYZENCSCQ-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 2.92, HBA 7, HBD 2, PSA 131.13, QED 0.43
Compound (SMILES): COCCCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1
InChIKey: KPSDFOOOASWWIW-YPKPFQOOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.42, ALogP 1.34, HBA 5, HBD 0, PSA 76.04, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1cccc(Br)c1
InChIKey: QHULYTURWMNHDF-GZTJUZNOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N
InChIKey: GJNYSFCLJXVGJH-AVSIYSEJSA-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 366.39, ALogP 1.78, HBA 9, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: LFPIXOGEWFJVKC-PKAZHMFMSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.45, ALogP 5.35, HBA 5, HBD 2, PSA 70.4, QED 0.36
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: RUEZBTOCQSOPAR-OBGWFSINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(Br)cn3)c2O)cc1
InChIKey: WDKWUMZACAMAHG-KEBDBYFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.24, ALogP 4.1, HBA 5, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: HJTTWJDFGCDJSS-XQNSMLJCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.58, ALogP 3.15, HBA 7, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: UCMZQWGKFDDSIB-XDHOZWIPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  51380 nM (pChEMBL 4.289000034332275)
Descriptors: MW 325.37, ALogP 2.57, HBA 4, HBD 3, PSA 90.79, QED 0.56