lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)sc1C(=O)NN
InChIKey: PHEJCYMNIYBSAN-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 172.21, ALogP -0.36, HBA 5, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: MXPIWHHBZZVFGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.39, ALogP 2.8, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nnc(-c4ccoc4C)n3C)c[nH]c12
InChIKey: PBVBEMAOIUNQGX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.47, ALogP 4.4, HBA 6, HBD 1, PSA 76.71, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)Cc1ccccc1
InChIKey: UZHLAVGNSAKNSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.36, ALogP 2.31, HBA 7, HBD 1, PSA 98.23, QED 0.69
Compound (SMILES): COC(=O)/C(C#N)=C\c1cc2cc(C)ccc2nc1O
InChIKey: SZHCKTSDQIIEOV-GHXNOFRVSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  40100 nM (pChEMBL 4.396999835968018)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 1, PSA 83.21, QED 0.51
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: IQYYJPULLHJWQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(Cl)cnn2C)sc(C)c1C
InChIKey: WNFBMUKVHHZBKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.79, ALogP 2.79, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IYHHZWFUZWWTQC-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.36, ALogP 3.98, HBA 3, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): COc1ccccc1C1NC(c2ccccc2OC)C(C)C(=O)C1C
InChIKey: NLSCCGAGHJFEOU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 3.93, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
InChIKey: ZGAXVDALPCOIDD-FMIVXFBMSA-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 345.36, ALogP 1.27, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1
InChIKey: VMPRULWEVWCPNB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.94, ALogP 4.64, HBA 6, HBD 0, PSA 56.59, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1
InChIKey: UTNFCWOGNMOHHP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.24, ALogP 3.62, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1
InChIKey: KOXGXYYTDWHSTG-FBMGVBCBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 3.91, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Clc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: ROCRFSJIQCKSSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)c(C)c1
InChIKey: SDHGEVBTAULWHZ-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 476.6, ALogP 4.62, HBA 7, HBD 0, PSA 77.32, QED 0.37
Compound (SMILES): O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZVRUOOMIMYVPQU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.46, ALogP 2.9, HBA 4, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): CCCNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIKey: ZQYJTVKXCLSGSP-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.91, ALogP 2.52, HBA 6, HBD 1, PSA 75.02, QED 0.71
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C
InChIKey: AWJJYONBSJNQOB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.38, ALogP 2.92, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1
InChIKey: GLUKVIKJAZZZPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.48, ALogP 3.73, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): O=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIKey: AAUCBLGUBWYLGP-UHFFFAOYSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.24, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1
InChIKey: OASLHSQAEONPJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.66, ALogP 5.46, HBA 7, HBD 1, PSA 87.78, QED 0.25
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIKey: HDVRDJIOZFQCAY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.67, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CCCCNC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: GQXAAZWBUIPYAF-UHFFFAOYSA-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 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.61
Compound (SMILES): C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1
InChIKey: AUJZIWOBHBRHRV-UHFFFAOYSA-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 266.3, ALogP 3.72, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1Cl
InChIKey: DBOYDCQWVLJOJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.66, ALogP 3.27, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: KIXFUJIYFSQISP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.36, ALogP 2.3, HBA 4, HBD 0, PSA 72.8, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccco1
InChIKey: CMHTUQJYEPSHIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 3.5, HBA 5, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2
InChIKey: ADUSYBWMVRDSDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 1.07, HBA 7, HBD 0, PSA 81.92, QED 0.84
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC1
InChIKey: NJNHDFSBLYSKAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.51, ALogP 0.45, HBA 9, HBD 0, PSA 85.37, QED 0.53
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N1CCCc2ccccc21
InChIKey: CMDZWIOCNBJDOK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.8, ALogP 3.64, HBA 4, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): COC(=O)c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: NIBOQZCDCNIISB-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.52, HBA 5, HBD 0, PSA 49.69, QED 0.65
Compound (SMILES): CC(C)C(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIKey: MUYAOMABERELRC-URAHIKNTSA-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 428.44, ALogP 2.38, HBA 7, HBD 0, PSA 123.89, QED 0.21
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C
InChIKey: JIBYYBFDPOWLPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.39, ALogP 4.34, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: NBCUTWCWASOPET-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.44, ALogP 2.3, HBA 7, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: ASNFJEAAAOTRMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 542.65, ALogP 5.06, HBA 10, HBD 1, PSA 105.73, QED 0.23
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: HKLVXLJTGPHFMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): OC1=C2C(=Nc3cc4c(cc3C2c2ccc(F)cc2)OCCO4)CO1
InChIKey: BHJBXAIVUUAOQW-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.32, ALogP 3.61, HBA 5, HBD 1, PSA 60.28, QED 0.86
Compound (SMILES): COc1ccccc1Oc1nnnn1-c1ccc(C(N)=O)cc1
InChIKey: KTKDRJBGFJBJQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.3, ALogP 1.56, HBA 7, HBD 1, PSA 105.15, QED 0.77
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: FRSIPLAECDZWSH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.38, ALogP 3.32, HBA 7, HBD 0, PSA 81.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N=C(S)NCc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIKey: WXUGAJBZTOQPOT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.58, ALogP 4.15, HBA 6, HBD 2, PSA 80.23, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XQJWTJLJEYIUDZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.87, ALogP 4.68, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: VVJNXARBXQWUDH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94012 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 251.31, ALogP 0.65, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): Cc1ccc(O)c(NC(=O)/C=C/C(=O)O)c1
InChIKey: RSJIKWWWSZKTRO-SNAWJCMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 221.21, ALogP 1.28, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): O=C1CNC(=O)/C(=C/c2ccco2)N1
InChIKey: PTQUYLDFHURNBC-DAXSKMNVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 192.17, ALogP -0.13, HBA 3, HBD 2, PSA 71.34, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YTQRLERBLHOYPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.65, ALogP 6.46, HBA 3, HBD 1, PSA 66.48, QED 0.29
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: DTDWZXAWHROHIO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1
InChIKey: YMDAKRSQXVSZQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.18, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIKey: BPKUXGGKCLHVTN-UHFFFAOYSA-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 380.39, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1
InChIKey: YFZIZOYRHIMVDX-NTCAYCPXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C1C2CCN(CC2)[C@@H]1Cc1ccc2ccccc2c1O
InChIKey: BLKVWKSXSUBHHH-MRXNPFEDSA-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 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccncc1
InChIKey: KBGVOFPOFCBRCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 3.09, HBA 4, HBD 1, PSA 70.5, QED 0.71
Compound (SMILES): CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O
InChIKey: LPPCOBFYVBADJL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 345.22, ALogP 3.19, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): CCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HDWBDLKIQZBFBD-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 430.55, ALogP 4.21, HBA 6, HBD 0, PSA 53.86, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GPCQNZICVZAXND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.54, ALogP 1.89, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: YQBHCHXZCSHMBS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 70.88, QED 0.5
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1-n1cnnc1-2
InChIKey: UYWXVAJGELGXNY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.31, ALogP 3.4, HBA 4, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CN(C)c1nc(N)c2ncc(S)nc2n1
InChIKey: DHIJTHGHDMBJQV-UHFFFAOYSA-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 222.28, ALogP 0.36, HBA 7, HBD 2, PSA 80.82, QED 0.68
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1
InChIKey: CJXQFGTWDWBYMT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487, ALogP 4.22, HBA 6, HBD 0, PSA 77.84, QED 0.43
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1
InChIKey: UOJNPPIBMFRDNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.26, ALogP 2.75, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIKey: XDBAGEKUKUYJDS-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.57, ALogP 5.61, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): CCc1ccc(CN(C)Cc2nc(-c3cccc(Cl)c3)no2)nc1
InChIKey: JDUNCCGLDDENLF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 25929 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.83, ALogP 3.98, HBA 5, HBD 0, PSA 55.05, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(COc2nc3ccccc3nc2-c2ccccc2NC(C)=O)o1
InChIKey: JCLWBWNMPHVTGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.45, ALogP 4.6, HBA 7, HBD 1, PSA 103.55, QED 0.43
Compound (SMILES): COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1OC
InChIKey: WEBXAQHAQRGVKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.52, ALogP 3.63, HBA 8, HBD 1, PSA 93.89, QED 0.5
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12
InChIKey: OJJVRDWVTRQDPI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCCCOP(=O)(OCCCC)C1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21
InChIKey: YTKZIUFDINVYGN-UHFFFAOYSA-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 491.55, ALogP 5.4, HBA 6, HBD 1, PSA 98.77, QED 0.32
Compound (SMILES): Cc1onc(C(=O)NN)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: PWOINBCDSXSSCD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.68, ALogP 1.91, HBA 6, HBD 3, PSA 123.14, QED 0.43
Compound (SMILES): CC(C)CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: RPPDBLLMCILWFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.5, ALogP 2.65, HBA 6, HBD 3, PSA 131.49, QED 0.55
Compound (SMILES): CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: GPVLHZKWWXNMLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.87, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1
InChIKey: JNUIQGKVFFMDLX-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.86, ALogP 4.22, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): [O-][S+](Cc1ccc(Cl)cc1)c1ncc(CO)n1Cc1ccccc1
InChIKey: JSONNXUTXSQACA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.87, ALogP 3.38, HBA 4, HBD 1, PSA 61.11, QED 0.69
Compound (SMILES): CC(C)(C)c1[nH]ncc1[N+](=O)[O-]
InChIKey: ZGZXLSKQZBZQOF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 169.18, ALogP 1.62, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): Cl.Fc1ccc(Cn2nnnc2C(c2ccc(Cl)cc2)N2CCSCC2)cc1
InChIKey: KEXAYJIHXXWVAV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.91, ALogP 3.65, HBA 6, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Cc2cnc(N)s2)cc1
InChIKey: QILUUSGYHLELNJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.31, ALogP 2.52, HBA 4, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(C)nc1O
InChIKey: FRPCGQFHTCYOCQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 2.76, HBA 5, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): COc1cccc(OCCc2c(C)n[nH]c2C)c1.Cl
InChIKey: FQLFCGKZZDICSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 2.66, HBA 3, HBD 1, PSA 47.14, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(CCc2ccccc2)CC1
InChIKey: TUHSBGWTTLWJQL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 262.35, ALogP 2, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(C)(C)O
InChIKey: GLWPLQBQHWYKRK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.33, ALogP 1.48, HBA 6, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LEHKFHXDEHTMLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 551.76, ALogP 3.83, HBA 6, HBD 1, PSA 68.36, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)no1
InChIKey: MSTFEAFZKGELLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.5, ALogP 2.39, HBA 9, HBD 1, PSA 116.95, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIKey: WKRFRVXMMMLBEY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 0.21, HBA 6, HBD 1, PSA 101.78, QED 0.59
Compound (SMILES): CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1
InChIKey: BAGZJQICXGREDZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.82, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: ZOYJROGPUQNCFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP 2.83, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CC1CN(CCOCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: MMILIVDPZGGPSL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.89, ALogP 3.56, HBA 4, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): COc1ccc(CCNCC(=O)Nc2ccccc2C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: CEAFGWPVNUYRRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.36, ALogP 3.48, HBA 3, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): CCCC(c1nnnn1C1CCCCC1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: GRFZRRHTLYAEGR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.55, ALogP 3.58, HBA 6, HBD 0, PSA 50.08, QED 0.78
Compound (SMILES): Cc1cc(C)n2cc(CSc3ccc(Br)cc3)nc2n1
InChIKey: NMMOYJJDOGFYPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.27, ALogP 4.4, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1
InChIKey: MKTIEVVVEAYOPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.56, ALogP 2.23, HBA 9, HBD 1, PSA 131.7, QED 0.34
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1
InChIKey: UILZSSQIJKPSOM-DHZHZOJOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 507.55, ALogP 4.11, HBA 8, HBD 0, PSA 98.69, QED 0.35
Compound (SMILES): Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1C
InChIKey: KMMCDVCLOKMRMU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5318 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.49, ALogP 5.41, HBA 3, HBD 2, PSA 83.47, QED 0.55