lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)N(C)C
InChIKey: BNODIVYXTGTUPS-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 129.2, ALogP 1.26, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): N#C/C(=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(N)=O
InChIKey: JVXKSULQXWMRDS-FLIBITNWSA-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 331.35, ALogP 1.15, HBA 5, HBD 2, PSA 126.19, QED 0.61
Compound (SMILES): CC1CCCC(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: QFCMWBXCYIESJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.78, HBA 4, HBD 2, PSA 66.89, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIKey: OHVSMTRTXQTHBT-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 383.35, ALogP 3.38, HBA 4, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: ZSYZOYVPGWYUMY-KGENOOAVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.98, ALogP 3.88, HBA 5, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1
InChIKey: KNQPKEVBCQQNTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.62, ALogP 2.16, HBA 8, HBD 3, PSA 150.71, QED 0.4
Compound (SMILES): Cc1cc(N2CCC3(CC2)OCCO3)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: RPEAJMQWBSOXPC-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.89, ALogP 4.01, HBA 6, HBD 0, PSA 51.89, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: SKLUBZJWUHCWEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.57, ALogP 2.82, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: VHENOIKYYDCJNM-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 435.54, ALogP 4.88, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCOCC3)no2)c1
InChIKey: OSFVMCCUSVCQRH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 318.33, ALogP 1.83, HBA 6, HBD 0, PSA 74.03, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(CSCc2cc(C)ccc2C)N3)cc1OC
InChIKey: PGUYSCUXNCAKOB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 519.67, ALogP 4.96, HBA 6, HBD 3, PSA 88.69, QED 0.35
Compound (SMILES): CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIKey: VFIALPUYBASCKA-UHFFFAOYSA-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  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 340.34, ALogP 2.92, HBA 6, HBD 1, PSA 103.2, QED 0.55
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)c1C(=O)OCC
InChIKey: VFMAXEOFVOYTEU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 533.59, ALogP 3.63, HBA 10, HBD 0, PSA 125.21, QED 0.38
Compound (SMILES): COC(=O)c1ccccc1N=Nc1c(N)n[nH]c1N
InChIKey: DOAWSVWPYCYVDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.26, ALogP 1.78, HBA 7, HBD 3, PSA 131.74, QED 0.57
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1
InChIKey: DDHXAPCCOMTKHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): Br.COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC
InChIKey: OLPIHOACJIPCSS-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.42, ALogP 2.73, HBA 7, HBD 2, PSA 85.61, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1
InChIKey: AGBUTVSFVXEQHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.42, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1cc(Cl)ccn1
InChIKey: RXQILWMQVLDJJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.68, ALogP 2.22, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-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 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: XMUGRPOELPVXTE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.33, ALogP 1.82, HBA 5, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)/C=C/c2ccco2)c(=O)[nH]c1=O
InChIKey: FQWOBJIQDSNIQB-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 1.58, HBA 6, HBD 2, PSA 114.33, QED 0.74
Compound (SMILES): c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1
InChIKey: YFQNZICTOUKIHD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.36, ALogP 4.54, HBA 4, HBD 0, PSA 38.92, QED 0.56
Compound (SMILES): COc1cccc(Oc2nccc(N(C)C)c2C#N)c1
InChIKey: UBPZFELTGDXITJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.3, ALogP 2.82, HBA 5, HBD 0, PSA 58.38, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: PWBTYTYWXPFAAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.5, ALogP 4.22, HBA 6, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: YYWXIGJMNGNRJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.34, ALogP 2.25, HBA 6, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1
InChIKey: ZKCKMCAVICLBMA-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.61, ALogP 4.78, HBA 5, HBD 2, PSA 91.65, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: OYZVYMKKAQFSBS-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 373.48, ALogP 3.08, HBA 6, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccccc2)CC1
InChIKey: SYCMADLJHACAOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.84, ALogP 3.96, HBA 4, HBD 0, PSA 49.58, QED 0.7
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CGUZEDVLWXKMNC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.99, ALogP 3.88, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): Cl.O=C(Cc1ccccc1)OCCN1CCOCC1
InChIKey: HWBSEIBYAAVPGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.31, ALogP 1.1, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: RRSWQLMAABCHIM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 561.06, ALogP 3.35, HBA 8, HBD 1, PSA 119.71, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cc(O)nc3ccccc23)n1
InChIKey: FBMMOLXMDZIDPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 2.96, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CC)n1
InChIKey: HWOZHOYTOPPPKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.3, ALogP 1.6, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): C=CCOc1ccc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)cc1
InChIKey: RJBKJWQOGJJOPG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.4, ALogP 4.55, HBA 5, HBD 1, PSA 58.48, QED 0.59
Compound (SMILES): N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIKey: ZDFIAPSOOAXTIB-PFONDFGASA-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 310.36, ALogP 2.88, HBA 6, HBD 1, PSA 83.96, QED 0.69
Compound (SMILES): c1cc2c(cn1)cnc1cscc12
InChIKey: OHDFAXVXAMAICU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.24, ALogP 2.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2cccc(Cl)c2)C1
InChIKey: UYIHYMMXYXVFMU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.9, ALogP 1.56, HBA 7, HBD 0, PSA 76.38, QED 0.73
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O
InChIKey: MQSVICKTFXDDDG-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 303.29, ALogP 1.46, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1
InChIKey: SRFXZBVHYQPYLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.95, ALogP 0.15, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccccc1
InChIKey: IKDYBHFQQDWWKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1c1ccccc1
InChIKey: YSZCDIFFVAZIBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.32, ALogP 3.22, HBA 2, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: IRNFLRZZSCRLSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.87, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): COc1ccc(CC(C(=O)Nc2ccc(OC)cc2)c2nn[nH]n2)cc1
InChIKey: RWBODGQKHJTVNF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.38, ALogP 2.18, HBA 6, HBD 2, PSA 102.02, QED 0.67
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIKey: VYLUUJKMJVLNEV-BKUYFWCQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.93, ALogP 4.07, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2C=O)C1=O
InChIKey: CTWSMHBQWNAPNO-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 338.79, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc2c(c1)OCO2
InChIKey: KAKKAWGCRAYIBT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.75, ALogP 3.05, HBA 6, HBD 1, PSA 86.48, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C
InChIKey: YHHKGTMMDCCQAS-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.45, ALogP 1.95, HBA 8, HBD 0, PSA 77.84, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C
InChIKey: QWJYMEPZRKKZEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.51, ALogP 4.22, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C
InChIKey: CWWZKRDYODBEOP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.39, ALogP 2.57, HBA 6, HBD 1, PSA 85.36, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12
InChIKey: OZVCVJPWTFUNTA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.35, ALogP 1.72, HBA 6, HBD 1, PSA 89.49, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIKey: QWJGCDQGYXMDKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.56, ALogP 2.13, HBA 6, HBD 1, PSA 100.95, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: RMSDORZNRMFFFA-SOFGYWHQSA-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 380.23, ALogP 4.2, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C=CCN1C(=O)C2(OCCCO2)c2cc(C)ccc21
InChIKey: UVVDLAKAKNIHAG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.3, ALogP 2.12, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Br.O=C1SC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIKey: SNAHNQDAIGSESF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.53, ALogP 5.75, HBA 5, HBD 1, PSA 61.77, QED 0.43
Compound (SMILES): CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HPSBPDILHDHMPL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.32, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIKey: GCZGNDLALFKWBY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CCOCC(=O)Nc1nnc(COCC)s1
InChIKey: CRSLCYNGWLWINX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 245.3, ALogP 1.05, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: VTNZUROOVLDITC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 1.66, HBA 7, HBD 2, PSA 114.08, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21
InChIKey: OCIZIKVAGNHNBN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1ccc(C2CC2C(=O)c2ccccn2)cc1
InChIKey: SNKCTYVWANLSOA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.3, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC(C)O1
InChIKey: DSGLJKKPVNWPNL-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 317.37, ALogP -1.12, HBA 7, HBD 0, PSA 90.61, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: KHLJQYQAIVTYDX-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 389.44, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CC(C)OCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O
InChIKey: LILHXKYFUOCZRD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.88, ALogP 2.51, HBA 3, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1
InChIKey: MFSBRWNGABEMAJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 1.98, HBA 5, HBD 2, PSA 83.96, QED 0.88
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: XZAKXVXFWQQARG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.35, ALogP 2.34, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): COC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O
InChIKey: UPCVNKWLEOWVCZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.34, ALogP 1.37, HBA 5, HBD 1, PSA 82.28, QED 0.66
Compound (SMILES): CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIKey: YNFUUHPPMDSTDR-UHFFFAOYSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.42, ALogP 3.07, HBA 7, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1
InChIKey: JFIAXOYNFDEFCM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.84, ALogP 3.4, HBA 6, HBD 1, PSA 93.9, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1
InChIKey: VVRFSIBJHUNQLP-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 308.34, ALogP 2.57, HBA 4, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1
InChIKey: PPTRSIGIWWCUQL-XFXZXTDPSA-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 253.26, ALogP 1.7, HBA 4, HBD 2, PSA 66.63, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1noc2c1CCCC2
InChIKey: JMWGHQMQLFROEF-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 311.17, ALogP 4.11, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: MYTPOLZXFSCNOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 1.11, HBA 10, HBD 0, PSA 98.5, QED 0.63
Compound (SMILES): CC1C(=O)C(C)C(c2ccco2)NC1c1ccco1.Cl
InChIKey: CRPWMVLIRHIUFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.31, ALogP 3.1, HBA 4, HBD 1, PSA 55.38, QED 0.9
Compound (SMILES): CC(=O)CCc1c(O)nc2c(C)cccc2c1C
InChIKey: ZBQQMRRWZNQLOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: PVEOWTQKISAPJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.11, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIKey: AYQGFKIZSAKEBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 5.37, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)NCCCN1CCOCC1
InChIKey: RWCZFGWKERTELN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.43, ALogP 0.9, HBA 5, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21
InChIKey: NVWTUEWEKRBVPS-KIYNQFGBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 270.29, ALogP 1.84, HBA 2, HBD 2, PSA 73.4, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1
InChIKey: MYSUKBHPJBSYSG-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 283.38, ALogP 2.13, HBA 3, HBD 1, PSA 51.26, QED 0.92
Compound (SMILES): CCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: HFLRNLKKFQRTCE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 3.34, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: WNDDWIBUWGMRQW-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 434.5, ALogP 1.93, HBA 7, HBD 1, PSA 108.89, QED 0.76
Compound (SMILES): Cc1ccc2nccc(O)c2c1
InChIKey: PJEUKNUOCWNERE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1
InChIKey: FCKQLXSXRQEBJJ-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 281.38, ALogP 2.16, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYIZGUYXUWGGRN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.4, ALogP 2.87, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: XWYWQAJBGHLUCQ-INIZCTEOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.61, ALogP 2.59, HBA 7, HBD 2, PSA 133.93, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: XTIMEUIJQNRAIR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.66, ALogP 4.81, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Cc1coc2cc3oc(=O)c4c(c3cc12)CCC4
InChIKey: FGMQQMRIDDBLDH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 3.34, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): CCCc1nnc(NC(=O)C2CCCO2)s1
InChIKey: BWJKCFXHAWOQFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.32, ALogP 1.61, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): Oc1nc(Cc2ccccc2)nc2c1oc1ccccc12
InChIKey: JMQVNCVXXWGYTA-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 276.3, ALogP 3.67, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): O=C(O)C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: CXEYVDYRTNUZDG-VZUCSPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.82, ALogP 4.69, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: XGWKBJCMGQNSHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 5.33, HBA 5, HBD 1, PSA 62.77, QED 0.52