lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): COCCO/C(O)=C1/C(C)=NC(=S)NC1/C=C/c1ccccc1
InChIKey: QEUBEJJYDZAUQM-DBQILDTASA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.43, ALogP 2.85, HBA 4, HBD 2, PSA 63.08, QED 0.48
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(Br)cc1
InChIKey: JNQAKOOKMZFIKF-DTQAZKPQSA-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 305.18, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WZNPQWADGQZJOU-KEBDBYFISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.26, ALogP 2.41, HBA 6, HBD 1, PSA 77.62, QED 0.52
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/NC(=O)CN3CCCCC3)cc2)cc1
InChIKey: WVEJGTAYWOEDJV-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 365.48, ALogP 3.51, HBA 4, HBD 1, PSA 53.93, QED 0.6
Compound (SMILES): C=C1S/C(=N/c2c(C)cccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2
InChIKey: WVXRLXIHTFSYSM-ZZIIXHQDSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.5, ALogP 8.61, HBA 4, HBD 0, PSA 32.67, QED 0.35
Compound (SMILES): Cc1cc(/N=C/c2cc(Cl)ccc2O)no1
InChIKey: UOBWJNQHWHRQTA-AWNIVKPZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.66, ALogP 3.09, HBA 4, HBD 1, PSA 58.62, QED 0.82
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1C#N
InChIKey: HUCFXZMNSIBIJU-OPEKNORGSA-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 463.45, ALogP 3.41, HBA 9, HBD 1, PSA 152.88, QED 0.29
Compound (SMILES): COc1ccc(C(=O)/C=C(\C)NCc2ccc3c(c2)OCO3)cc1
InChIKey: MLKPZWBQRRHAMF-UKTHLTGXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.36, ALogP 3.3, HBA 5, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\NC(N)=S)N(O)C2(C)C)o1
InChIKey: IGPKJMOXRGXDKB-CPNJWEJPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 379.49, ALogP 2.22, HBA 6, HBD 3, PSA 113.09, QED 0.31
Compound (SMILES): O=C(NC12CCC(O)C(SC1)/C2=N/O)c1ccccc1
InChIKey: ZRAMYULQCSXFBX-VBKFSLOCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.36, ALogP 1.26, HBA 5, HBD 3, PSA 81.92, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1
InChIKey: RGJVYZKGRIOBST-CZIZESTLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.38, ALogP 3.77, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: NOWNOJHZFOZYLG-WYMLVPIESA-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 319.31, ALogP 0.67, HBA 7, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1
InChIKey: CVVZBMSDTLBBMR-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.89, ALogP 4.09, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): C/C(=N\Nc1nncc2ccccc12)c1ccc(C(C)(C)C)cc1
InChIKey: SSUDPOUOKXFIFQ-HYARGMPZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.42, ALogP 4.76, HBA 4, HBD 1, PSA 50.17, QED 0.56
Compound (SMILES): CC/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: ZBYWGYRCFFZKFT-OQKWZONESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.92, ALogP 4.27, HBA 5, HBD 1, PSA 59.92, QED 0.55
Compound (SMILES): Oc1nncc(N/N=C/c2ccccc2)c1Cl
InChIKey: ZFHRQEPULCZNBK-AWNIVKPZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1CC12CCC2
InChIKey: JVHOFZSJXHNBCG-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.74, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1Cl
InChIKey: RSTLNESUYUGKOM-AERZKKPOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.16, ALogP 3.32, HBA 4, HBD 1, PSA 63.46, QED 0.64
Compound (SMILES): O=C1OC2(CCCCC2)OC(O)=C1/C=N/c1ccc2c(c1)OCO2
InChIKey: WATCJKDXUVMFIM-GIJQJNRQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.32, ALogP 3.12, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1
InChIKey: YLPWHYHHZMROPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 2, PSA 87.63, QED 0.65
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccccn1
InChIKey: ZFKBCSHYDCFGPK-SAPNQHFASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.06, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(OC)cc1
InChIKey: RYJXPKMNUKSJHU-KNTRCKAVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.42, ALogP 3.9, HBA 6, HBD 1, PSA 77.35, QED 0.62
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)cc1O
InChIKey: ZAKVRUKCNLANEM-GXDHUFHOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 0.98, HBA 5, HBD 1, PSA 48.3, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O
InChIKey: IVKWEJAVRYJLQL-MHWRWJLKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.33, ALogP 0.86, HBA 5, HBD 2, PSA 91.23, QED 0.49
Compound (SMILES): Brc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: GMJUORZCJSMZIR-LZYBPNLTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.17, ALogP 3.34, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): Cc1c(/N=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: YHYGZKJGFQLXKI-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.3, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIKey: DFRVNZJVUMPULM-LICLKQGHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.44, ALogP 1.63, HBA 6, HBD 2, PSA 103.01, QED 0.35
Compound (SMILES): CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3
InChIKey: AVOUJRWMHHYDNP-OQLLNIDSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.38, ALogP 3.4, HBA 3, HBD 0, PSA 28.49, QED 0.61
Compound (SMILES): O=C(O)CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIKey: TUYSAMYDJRRLGP-IJYYVMIVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9545.99 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.3, ALogP 3.76, HBA 5, HBD 1, PSA 82.33, QED 0.58
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12
InChIKey: OETUTWKVACGJFJ-PDGQHHTCSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.38, ALogP 2.87, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(OC)ccc21
InChIKey: FEAGMRPCXHDOEJ-MRCUWXFGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O
InChIKey: MEMSKAPWIXHDBD-RGVLZGJSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  15010 nM (pChEMBL 4.823999881744385)
Descriptors: MW 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(C(=O)O)cc1
InChIKey: AVCABEZIPUDTIA-NTUHNPAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 1.48, HBA 5, HBD 1, PSA 80.37, QED 0.83
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CC(C)(C)NC2(C)C
InChIKey: SYKJYPYTDCYZGE-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.44, ALogP 3, HBA 4, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1
InChIKey: IUYNFMVCKINARD-DTQAZKPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 3.29, HBA 9, HBD 1, PSA 98.83, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N/n1cnnc1
InChIKey: ZAYNKEIXRGPTGM-FOKLQQMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.37, ALogP 3.59, HBA 7, HBD 0, PSA 70.12, QED 0.51
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(F)cc1
InChIKey: KUDXTOFHRPICRO-NTUHNPAUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 225.29, ALogP 1.64, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1
InChIKey: KFTCVHYTQYIZQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.4, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Oc1c(/C=N/Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12
InChIKey: KEKAYJQYDICWPA-DNTJNYDQSA-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 381.63, ALogP 5.05, HBA 2, HBD 2, PSA 48.38, QED 0.61
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1
InChIKey: MKNGRJXQFNVLER-CNVSOXPZSA-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 260.32, ALogP 3.16, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QLIXPHNMNJLWDA-KGENOOAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 3.88, HBA 5, HBD 2, PSA 113.7, QED 0.3
Compound (SMILES): Br.CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2ccccc2)O1
InChIKey: YSDCVKYCZDRLBC-PTACMZBCSA-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 305.38, ALogP 5.1, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): CCC(C)c1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1
InChIKey: HPNWWLPEJARHSE-OEAKJJBVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.43, ALogP 3.12, HBA 5, HBD 2, PSA 96.34, QED 0.59
Compound (SMILES): CC1=CC(C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)C(C)C1
InChIKey: NCQAORGGTQHOSV-CIRPENTKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 3.55, HBA 4, HBD 2, PSA 83.01, QED 0.54
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: LBNSYPWPXUYXRZ-LQKURTRISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 573.03, ALogP 4.48, HBA 8, HBD 1, PSA 140.44, QED 0.15
Compound (SMILES): CC(=O)/N=c1/n(C)c2ccccc2n1CCOc1ccccc1
InChIKey: JEFRBBRQTQOKSK-HNENSFHCSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.37, ALogP 2.51, HBA 4, HBD 0, PSA 48.52, QED 0.74
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)ccc1O
InChIKey: ZKCZMQUNGUECKE-VZUCSPMQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.22, ALogP -0.15, HBA 8, HBD 2, PSA 111.44, QED 0.71
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1
InChIKey: WRTZDHZSJUDFQQ-FRKPEAEDSA-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 377.2, ALogP 1.28, HBA 7, HBD 2, PSA 97.07, QED 0.41
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1c(S(=O)(=O)Cc2ccco2)csc1C(=O)OC
InChIKey: PJNTXSMRHSCSPA-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.44, ALogP 1.96, HBA 11, HBD 1, PSA 148.06, QED 0.38
Compound (SMILES): CN1C(=O)CS/C1=N\c1cccc(Cl)c1
InChIKey: HUKXLPFZLFJNIS-BENRWUELSA-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 240.72, ALogP 2.53, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Cc1c(/C=N/NC(=O)c2sc3ccccc3c2Cl)cnn1C
InChIKey: CCBJTZUSIZXOKG-REZTVBANSA-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 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1
InChIKey: MPRLVLNLKOWRER-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.39, ALogP 2.79, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIKey: SDJUOIRLMNUNEV-DYTRJAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.45, ALogP 4.12, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCOc1c(Br)cc(/C=N\NC(=O)c2ccccc2)cc1OC
InChIKey: AQRZWWCZJLPAPZ-ODLFYWEKSA-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 377.24, ALogP 3.62, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: BHPDLYKFKFSVRA-JFLMPSFJSA-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 509.65, ALogP 4.14, HBA 6, HBD 1, PSA 88.07, QED 0.35
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2cccc(O)c2)=C(O)O1
InChIKey: BZYQCDGMTRUKJB-VGOFMYFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 2.17, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: SEXIGMJOUWEOQF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 334.34, ALogP 2.57, HBA 5, HBD 2, PSA 88.6, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(Br)s1
InChIKey: FNGRALDXWLETTI-WOJGMQOQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.28, ALogP 3.77, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIKey: OZKPPDOMVVNNIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 2.2, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl
InChIKey: IMESQPDKYTXGCS-VGOFMYFVSA-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 280.74, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Clc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: DWIMQCUOPJELQO-NGYBGAFCSA-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 383.66, ALogP 4.32, HBA 6, HBD 0, PSA 56.21, QED 0.63
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccccc1
InChIKey: IWKYJCSDMQVZEK-LICLKQGHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.32, ALogP 1.72, HBA 7, HBD 1, PSA 91.21, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1
InChIKey: WMMVVGUCXPCWKK-UZWMFBFFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 581.65, ALogP 5.12, HBA 8, HBD 2, PSA 123.91, QED 0.17
Compound (SMILES): COc1cccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)c1.I
InChIKey: UFNBPPSVJHFGPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1
InChIKey: DPWHIYGVFCQPSF-NKVSQWTQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.8, ALogP 1.75, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12
InChIKey: NSRKKCRQRUUMAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 3.6, HBA 4, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(O)c(/C=N/c2ccc(C)c(C)c2)c1
InChIKey: SAAHIVCJCKTMJS-DEDYPNTBSA-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 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(F)cc1
InChIKey: BIOHSFDIXSBKQM-SRZZPIQSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.4, ALogP 3.62, HBA 4, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC
InChIKey: IYEGPQJGKMWXLX-ZCXUNETKSA-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 397.52, ALogP 2.82, HBA 7, HBD 1, PSA 88.07, QED 0.75
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c[nH]c2ccccc12
InChIKey: SISIMAHJVLFCSU-BUVRLJJBSA-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 417.47, ALogP 4.58, HBA 6, HBD 2, PSA 109.34, QED 0.25
Compound (SMILES): COc1ccc(/N=C/c2c[nH]nc2O)cc1
InChIKey: YZUJFMPPQZKWNM-WUXMJOGZSA-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 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77
Compound (SMILES): CCn1ncc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-WGARJPEWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): CCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C
InChIKey: LRPUGRUADGIQIL-PFONDFGASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.44, ALogP 2.26, HBA 5, HBD 0, PSA 68.5, QED 0.87
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: JTNFYGGEUVKDGT-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.33, HBA 3, HBD 2, PSA 66.48, QED 0.56
Compound (SMILES): CC(Oc1cccc(Cl)c1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: QCIDABMIGABSSL-VXLYETTFSA-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 344.81, ALogP 3.14, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1
InChIKey: WLPHONKUVAPNCU-VCHYOVAHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.41, ALogP 3.55, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccco2)c(C)c1
InChIKey: YUQQLUGWWQQJEO-SXGWCWSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.3, ALogP 2.43, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: UVIFIGNKPQXKFU-PDGQHHTCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.85, ALogP 3.4, HBA 6, HBD 2, PSA 93.33, QED 0.38
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1nccs1
InChIKey: YDCNKMVVWXUWRE-LVZFUZTISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.48, ALogP 3.29, HBA 6, HBD 1, PSA 74.66, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(/C=N/Nc1ccc(C(=O)O)cc1)c(C)n2C
InChIKey: CKCMDODTVFNBLZ-RGVLZGJSSA-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 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 75.85, QED 0.55
Compound (SMILES): CC(=O)c1cccc(/N=C/c2c(O)oc3ccccc3c2=O)c1
InChIKey: AWDDABVDGVNIQA-VXLYETTFSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 2802 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.31, ALogP 3.45, HBA 5, HBD 1, PSA 79.87, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O
InChIKey: HFDHOXWNDFGXLZ-YBFXNURJSA-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 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.72
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1
InChIKey: PXCQCBOGRVCHKF-NLRVBDNBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cccc3ccccc23)n1
InChIKey: CUJAPUSHKBHUAZ-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 3.69, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1
InChIKey: PHWCGUDNVRARSB-OVCLIPMQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 243.26, ALogP 2.71, HBA 4, HBD 1, PSA 62.8, QED 0.82
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C
InChIKey: RLYROKFLGKYQHI-LHHJGKSTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.35, ALogP 0.67, HBA 10, HBD 2, PSA 137.11, QED 0.53