lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: UZIDADWZHBNOIU-RGVLZGJSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.28, ALogP 3.76, HBA 7, HBD 1, PSA 111.65, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(N)cc1
InChIKey: TVSCSYPWDATWGQ-FYJGNVAPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.55, HBA 4, HBD 2, PSA 87.79, QED 0.51
Compound (SMILES): O=C(N/N=C\c1ccco1)c1cncc(Br)c1
InChIKey: JLQLAKHNWVFBSV-AUWJEWJLSA-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 294.11, ALogP 2.2, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): Cc1ccc(N/N=C2\CCS(=O)(=O)c3sccc32)cc1
InChIKey: CLMKLMVYNIEQEY-DTQAZKPQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.41, ALogP 3.05, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JITCXAIIYUQKRQ-VPUKRXIYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.36, ALogP 5.36, HBA 3, HBD 1, PSA 54.35, QED 0.15
Compound (SMILES): COc1cc(NC(=O)C/C(C)=N/NC(=O)c2cccs2)c(OC)cc1Cl
InChIKey: RPKUBJBNLGPQPD-KEBDBYFISA-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 395.87, ALogP 3.55, HBA 6, HBD 2, PSA 89.02, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(F)c(F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IOHZDORJRGUQQZ-FOKLQQMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.41, ALogP 4.56, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): C=CCN1/C(=N/C(=O)CC)SC2CS(=O)(=O)CC21
InChIKey: SKBULNHCEGPGGB-QXMHVHEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.39, ALogP 0.68, HBA 4, HBD 0, PSA 66.81, QED 0.71
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1
InChIKey: JGYGYWQCIAFHGJ-FVDSYPCUSA-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 460.56, ALogP 4.29, HBA 6, HBD 1, PSA 83.89, QED 0.54
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)C2c1ccc(C)o1
InChIKey: JGLZCHMYOFLXJB-HPNDGRJYSA-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 479.53, ALogP 4.79, HBA 8, HBD 1, PSA 107.56, QED 0.36
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)n1
InChIKey: KUODUWZWKXBVOD-FSJBWODESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 3.85, HBA 6, HBD 2, PSA 104.54, QED 0.26
Compound (SMILES): CCC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2
InChIKey: FYDSKNZUFVFUBG-UVTDQMKNSA-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 251.33, ALogP -0.33, HBA 4, HBD 2, PSA 73.96, QED 0.66
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CC)sc2c(C)cc(C)cc21
InChIKey: KEKVLLPRWCCSGO-MSUUIHNZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.41, ALogP 2.72, HBA 5, HBD 0, PSA 60.66, QED 0.81
Compound (SMILES): CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JTIYCQPAQPWHHP-QBFSEMIESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.81, ALogP 1.98, HBA 4, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(F)cc1
InChIKey: VYZRKIMURQCSOO-MHWRWJLKSA-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 267.37, ALogP 2.77, HBA 2, HBD 1, PSA 27.63, QED 0.38
Compound (SMILES): Cc1cccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: CHSVSQJLLMNNOT-YBFXNURJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 2.99, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): O/N=C\c1cccn1-c1ccc(Br)cc1
InChIKey: JPXZGYVDOGUZBO-JYRVWZFOSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.11, ALogP 3.05, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4ccccc4nc-3c2O)cc1COc1ccccn1
InChIKey: OHBVGACPRLMABP-UVHMKAGCSA-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 425.45, ALogP 4.11, HBA 8, HBD 1, PSA 94.65, QED 0.41
Compound (SMILES): CCN1C(=O)CS/C1=N/c1cccc(C(=O)O)c1
InChIKey: LXICUSMHTMYZAS-OUKQBFOZSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 264.31, ALogP 1.97, HBA 4, HBD 1, PSA 69.97, QED 0.91
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1.Cl
InChIKey: KAUBJHKAAIIVPR-BFVDCFMLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.86, ALogP 5.08, HBA 6, HBD 1, PSA 59.92, QED 0.28
Compound (SMILES): COc1ccc(/N=C2/CCS(=O)(=O)c3sccc32)cc1
InChIKey: ASRFURQMFGGRPM-SQFISAMPSA-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 307.4, ALogP 3.05, HBA 5, HBD 0, PSA 55.73, QED 0.86
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccccc1
InChIKey: YVOIYVCUBYCEKA-DHZHZOJOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.3, ALogP 1.97, HBA 1, HBD 1, PSA 27.63, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCOCC1
InChIKey: LPMXSHXJDGRBIP-CIAFOILYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 354.41, ALogP 1.69, HBA 6, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(O)cc1O
InChIKey: WLJVFYNDQJWNJW-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.3, ALogP 1.32, HBA 8, HBD 3, PSA 142.88, QED 0.43
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(F)ccc2F)cc1
InChIKey: KFHJVNYTDRBHOC-AWQFTUOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.31, ALogP 2.74, HBA 5, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(O)n2)cc1
InChIKey: CIFACZCOCKENMB-CIAFOILYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.42, ALogP 2.64, HBA 9, HBD 2, PSA 110.98, QED 0.44
Compound (SMILES): Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIKey: MWTLPTNECYVWSO-LDADJPATSA-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 279.36, ALogP 4.99, HBA 3, HBD 1, PSA 25.5, QED 0.53
Compound (SMILES): CCOC(=O)C(/C=N\c1cc(C)nn1C(C)(C)C)=C(\O)OCC
InChIKey: AXOUBXCYLMAZPM-IFTTWMCXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.39, ALogP 3.02, HBA 7, HBD 1, PSA 85.94, QED 0.38
Compound (SMILES): CC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1
InChIKey: LGCUUPGVHRSMCC-CJLVFECKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.43, ALogP 4.4, HBA 4, HBD 2, PSA 54.88, QED 0.42
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/N(C)C)c(=O)c2c1C
InChIKey: DHWZWBARMASKJP-VIZOYTHASA-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 308.36, ALogP 1.3, HBA 7, HBD 0, PSA 76.79, QED 0.48
Compound (SMILES): O=S1(=O)CC/C(=N/Nc2ccc(C(F)(F)F)cn2)c2cc(F)ccc21
InChIKey: IJVDLAULOMIYNM-MTJSOVHGSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.33, ALogP 3.23, HBA 5, HBD 1, PSA 71.42, QED 0.5
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OCC
InChIKey: AIYWHQFSBNPMMT-FYJGNVAPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 2.36, HBA 6, HBD 2, PSA 101.91, QED 0.42
Compound (SMILES): CC(/C=N/Nc1nnc(C)c(O)n1)=C\c1ccccc1
InChIKey: KELFINLXRFAQTH-BPNXTJCCSA-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 269.31, ALogP 2.39, HBA 6, HBD 2, PSA 83.29, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: MMEOWUIXUYKNQL-UFWORHAWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.32, ALogP 1.2, HBA 7, HBD 2, PSA 132.16, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2cncn2)c1OCC#N
InChIKey: GAIXWVISOFXJLD-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP 1.07, HBA 7, HBD 0, PSA 85.32, QED 0.75
Compound (SMILES): O=C(Cc1nnc(O)nc1O)N/N=C/c1ccccc1
InChIKey: PEFHGNDECNCHLI-NTUHNPAUSA-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 > 29894 nM (pChEMBL 4.52400016784668)
Descriptors: MW 273.25, ALogP -0.02, HBA 7, HBD 3, PSA 120.59, QED 0.53
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1
InChIKey: PBROJTJDTNHIPA-YUVZERDRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.53, ALogP 3.66, HBA 6, HBD 1, PSA 74.13, QED 0.78
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIKey: YIDDZQVBSDBDFM-XHQRYOPUSA-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 414.42, ALogP 1.5, HBA 8, HBD 4, PSA 141.84, QED 0.29
Compound (SMILES): N#C/N=C1\CCCCCN1CC(N)=O
InChIKey: JUNGIIRDJZOEDT-FMIVXFBMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 194.24, ALogP 0.23, HBA 3, HBD 1, PSA 82.48, QED 0.64
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1
InChIKey: ZPSIMGSVYNSHTD-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.46, ALogP 3.65, HBA 7, HBD 0, PSA 61.53, QED 0.35
Compound (SMILES): COCCC/N=C/c1c(C)nn(-c2ccc(Br)cc2Br)c1O
InChIKey: OXRLHIHTKUYYSM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.13, ALogP 3.87, HBA 5, HBD 1, PSA 59.64, QED 0.56
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1
InChIKey: OKSFNEJDMIOHFG-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.87, ALogP 3.28, HBA 5, HBD 1, PSA 91.98, QED 0.47
Compound (SMILES): CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2
InChIKey: MEGSCYFNCQGUMB-HEHNFIMWSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.46, ALogP 1.4, HBA 5, HBD 2, PSA 73.96, QED 0.64
Compound (SMILES): C=CCn1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21
InChIKey: XLWQJNOLXOZJFU-SSDVNMTOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 2.97, HBA 4, HBD 0, PSA 54.67, QED 0.49
Compound (SMILES): CC(/C=C/c1ccc(OCc2ccccc2)cc1)=N\O
InChIKey: HDPQZESPJMVAAH-UABRHEIZSA-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 267.33, ALogP 4.13, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): CCC/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KKFUTAYYBFKOPW-FYJGNVAPSA-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 317.39, ALogP 4.42, HBA 3, HBD 1, PSA 54.35, QED 0.56
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1ccccc1C(F)(F)F
InChIKey: MMUBRMHKPPKFGG-GBDQXREISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 270.22, ALogP 1.46, HBA 6, HBD 2, PSA 81.12, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc(OC(=O)/C=C\c2ccco2)cc1
InChIKey: WZXMZAQIEHWFER-KAHMWRCASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.4, ALogP 3.59, HBA 5, HBD 1, PSA 80.9, QED 0.23
Compound (SMILES): CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1
InChIKey: NUUUQCSIANVGGH-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 247.34, ALogP 2.38, HBA 2, HBD 2, PSA 67.48, QED 0.61
Compound (SMILES): C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1
InChIKey: MSUYICCOBYEYGQ-SSDVNMTOSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.19, ALogP 4.16, HBA 3, HBD 2, PSA 70.56, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccs1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: HRCBXACBJFTMIL-OACWRPJVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCn1cc(/C=N\NC(=O)C2(C)CC2(Cl)Cl)c(C)n1
InChIKey: XNDBFQUYYPNZIM-WCSRMQSCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.19, ALogP 2.25, HBA 4, HBD 1, PSA 59.28, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: FVDYLAUVYKMISU-LCHFAGMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.53, ALogP 2.57, HBA 9, HBD 2, PSA 104.16, QED 0.31
Compound (SMILES): COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1
InChIKey: TUXQJGHLHDZSOD-XZCOXTQUSA-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 399.43, ALogP 2.71, HBA 7, HBD 2, PSA 111.79, QED 0.57
Compound (SMILES): CCOc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: RTMHMHALQMNAFR-VKAVYKQESA-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 335.4, ALogP 4.1, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C
InChIKey: YYMRXDMVZVJCLQ-AWQFTUOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.25, ALogP 3.35, HBA 4, HBD 2, PSA 85.94, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)Cc1c(C)n[nH]c1O)c1ccc(O)cc1
InChIKey: YPGSIQWCMDLPLB-NVNXTCNLSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.31, ALogP 1.21, HBA 5, HBD 4, PSA 110.6, QED 0.5
Compound (SMILES): O/N=C\c1ccc(-c2ccccc2)o1
InChIKey: GLCZLSZSLPOQPJ-WQLSENKSSA-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 187.2, ALogP 2.75, HBA 3, HBD 1, PSA 45.73, QED 0.45
Compound (SMILES): CCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21
InChIKey: HYZYEJLZSKAPBD-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 3.91, HBA 5, HBD 1, PSA 59.64, QED 0.73
Compound (SMILES): CC1(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)CC1(Br)Br
InChIKey: LQMNURGDJUYVGU-HAVNEIBRSA-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 482.95, ALogP 3.52, HBA 4, HBD 1, PSA 59.92, QED 0.41
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: DPSQMRLRYONVQW-AQHRCUNFSA-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 348.86, ALogP 6.08, HBA 3, HBD 0, PSA 36.68, QED 0.42
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1CSc1ccccc1
InChIKey: GXRYGLWERLKKEY-LSFURLLWSA-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 464.47, ALogP 2.02, HBA 12, HBD 2, PSA 155.57, QED 0.24
Compound (SMILES): COc1ccccc1/C=C1C(=N/O)/C2CCN/1CC2
InChIKey: FZWUCEJPJYFOOI-IKKSVTPCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.32, ALogP 2.59, HBA 4, HBD 1, PSA 45.06, QED 0.65
Compound (SMILES): Cc1cccc(/N=C/c2c(C)nn(-c3ccccc3)c2O)n1
InChIKey: SYSVSLRSHXFSAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.34, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Cc1cccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O
InChIKey: HWURGDFPJRCUEH-DHRITJCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.51, ALogP 4.94, HBA 5, HBD 1, PSA 59.62, QED 0.64
Compound (SMILES): COc1cccc(/C=N/n2cnc3ccccc32)c1OC
InChIKey: HLPQYHAGQBGRBI-VCHYOVAHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.32, ALogP 2.94, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): Cc1[nH]nc2c1/C(=N\O)CCC2
InChIKey: BKHTXUNEOCRDTB-XFFZJAGNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 165.2, ALogP 1.23, HBA 3, HBD 2, PSA 61.27, QED 0.45
Compound (SMILES): CCCOc1ccc(CC(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: WVZHMZUCFMVVOL-MOSHPQCFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.36, ALogP 3.31, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccc2)sc(=S)n1C
InChIKey: FSHCOAXPOVADIS-RIYZIHGNSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.4, ALogP 2.89, HBA 5, HBD 1, PSA 46.39, QED 0.54
Compound (SMILES): CC(C)(/C=N/NC(=O)CSCc1ccc(Cl)cc1)CCC#N
InChIKey: XQTVUJSSDMMISO-XDHOZWIPSA-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 337.88, ALogP 4.01, HBA 4, HBD 1, PSA 65.25, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cccc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: YKUWHBINJWXMFL-PCLIKHOPSA-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 387.44, ALogP 3.73, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIKey: PELLUKWQMGVZFR-AYKLPDECSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 3.35, HBA 6, HBD 2, PSA 83.64, QED 0.6
Compound (SMILES): Cc1ccsc1/C=N/N1CCOCC1
InChIKey: GYUZPYXJPDJWNG-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.3, ALogP 1.72, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cccnc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1
InChIKey: VMDYTJZMWKJKAS-SXZIKPQKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 4.75, HBA 4, HBD 0, PSA 45.56, QED 0.6
Compound (SMILES): CCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIKey: HPGXLADJTZJGHW-XDJHFCHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.47, ALogP 3.37, HBA 10, HBD 1, PSA 113.11, QED 0.49
Compound (SMILES): C/C(=N\n1nnnc1Nc1ccccc1)c1ccc(N)cc1
InChIKey: MIFWCGQMFWYRPO-YBFXNURJSA-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 293.33, ALogP 2.27, HBA 7, HBD 2, PSA 94.01, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1ccccc1
InChIKey: BVBXCKKSUQBFBZ-LFIBNONCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.24, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C
InChIKey: ULUURUUCUDPYGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): COc1ccc2cc(/C=N/O)c(Cl)nc2c1
InChIKey: HYFGDAUKBOBKEL-AWNIVKPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.66, ALogP 2.7, HBA 4, HBD 1, PSA 54.71, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1Br
InChIKey: FOFKENPMWRYHAP-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.15, ALogP 2.61, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(Br)ccc21
InChIKey: FJWSHCSOSWTMQC-ICFOKQHNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.3, ALogP 3.35, HBA 8, HBD 0, PSA 103.8, QED 0.34
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccccc1
InChIKey: KAKVOZARQIMFNL-LSHDLFTRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.9, ALogP 2.94, HBA 10, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: ATJUNONAFUICSE-BUVRLJJBSA-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 376.42, ALogP 4.14, HBA 7, HBD 2, PSA 105.34, QED 0.36
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)NC1C
InChIKey: FLFMIECXSCVSCM-BQYQJAHWSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 214.29, ALogP 1.53, HBA 3, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)/C(C#N)=C(\C)N)cc1
InChIKey: KHBXESNSGYYMHH-UKTHLTGXSA-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 301.3, ALogP 1.13, HBA 6, HBD 2, PSA 122.28, QED 0.48
Compound (SMILES): CCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1
InChIKey: INOGMQIRBVRBPI-LDADJPATSA-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 285.39, ALogP 3.39, HBA 4, HBD 0, PSA 29.76, QED 0.62
Compound (SMILES): CCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: PBHABXNVSHKQHL-DHRITJCHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: FTSFQEOVKVEPMA-JFLMPSFJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.4, ALogP 6.05, HBA 4, HBD 1, PSA 54.35, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br
InChIKey: CKHNDFCNJXRMIJ-JFLMPSFJSA-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 485.34, ALogP 5.81, HBA 5, HBD 1, PSA 72.42, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: IXUOKBOLUSFYPW-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 4.1, HBA 5, HBD 1, PSA 59.92, QED 0.51