lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21
InChIKey: RIYWQVQMLWRHPU-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 420.46, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1
InChIKey: KUPCWKONNCMYAU-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 350.42, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2cccc3ccccc23)cc1
InChIKey: FSPCMCVKNSABLN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.55, ALogP 4.73, HBA 5, HBD 0, PSA 66.81, QED 0.57
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(-n2cnc3ccccc32)c2ccccc21
InChIKey: SLLKJHBUGBFIIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.31, ALogP 2.79, HBA 6, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1
InChIKey: CWOPWWUKVCBCML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.4, ALogP 1.11, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: XRSWUUNDRHPQNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.58, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)NCc2cccnc2)cc1OC
InChIKey: QVWKSUPLPBDCKV-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 287.32, ALogP 2.42, HBA 4, HBD 2, PSA 72.48, QED 0.89
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCCCC1
InChIKey: JPKYVWIOAUHMDB-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 314.44, ALogP 2.79, HBA 6, HBD 0, PSA 59.73, QED 0.85
Compound (SMILES): Cc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)s1
InChIKey: DCKMIMBFLXFUSV-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 484.63, ALogP 4.83, HBA 7, HBD 0, PSA 53.86, QED 0.36
Compound (SMILES): O=S(=O)(Cc1cc(Cl)nc(-c2cccnc2)n1)c1ccccc1
InChIKey: YUHCMZQXDVQEBM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 345.81, ALogP 3.17, HBA 5, HBD 0, PSA 72.81, QED 0.68
Compound (SMILES): CCCCCCCc1nc2nc(C)c(Br)c(O)n2n1
InChIKey: PRUKBSHAOKNJRU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.23, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: JHGCWKMDDKATMP-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 370.47, ALogP 2.82, HBA 3, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1
InChIKey: PIHFEYJZSMRIAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.31, ALogP 1.76, HBA 5, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3cccc(F)c3)NC(C)=O)CC2)cc1
InChIKey: WOVPQYZTKKXJCF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.58, ALogP 1.8, HBA 5, HBD 3, PSA 124.68, QED 0.51
Compound (SMILES): COc1ccc(COc2ccccc2C(N)=O)cc1F
InChIKey: SJJSPGJHZMTLNR-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 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PLOBYVFMAYCJEK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.48, ALogP 3.18, HBA 3, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIKey: DHYHUAPETYXUMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.53, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: QPSZHFMJGUIKJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 2.97, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NQIADKADQQLSDB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.31, ALogP 3.21, HBA 8, HBD 0, PSA 112.27, QED 0.29
Compound (SMILES): Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBDLCLFELXXBIS-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 395.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YHKHYYWVECOHQR-VOTSOKGWSA-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 436.51, ALogP 1.96, HBA 7, HBD 1, PSA 102.01, QED 0.53
Compound (SMILES): COC(=O)C(Nc1nccs1)(OC)C(F)(F)F
InChIKey: QZWIKBCXHYFDBK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.23, ALogP 1.63, HBA 6, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: NVPULQRBTOUZRC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.79, ALogP 3.83, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1
InChIKey: DKGRKRGSRLZGFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: DNRLQICTDSCQPG-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 269.34, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)NC(C)c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: GYZNMAHVKFBEAF-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 409.49, ALogP 2.88, HBA 4, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): CCN1CC(CN(C)Cc2nc(-c3ccco3)oc2C)CC1=O
InChIKey: WITXXRXBHUBDOF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 2.54, HBA 5, HBD 0, PSA 62.72, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIKey: DMEQLNWEKHKODN-VQHVLOKHSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.43, ALogP 2.54, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: YBPUXGDJQRCOMF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.39, ALogP 2.49, HBA 5, HBD 1, PSA 84.71, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1
InChIKey: LYZMCUXOPUWSLX-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 432.5, ALogP 0.56, HBA 6, HBD 2, PSA 117.7, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1
InChIKey: MZLUIFVHGMCKKD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.3, ALogP 2.71, HBA 5, HBD 2, PSA 110.57, QED 0.62
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(S)n1
InChIKey: JXIYNECIGZSIKR-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 242.31, ALogP 2.39, HBA 5, HBD 1, PSA 43.08, QED 0.53
Compound (SMILES): Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIKey: YSFAXDHDPRZXTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.36, ALogP 4.71, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1
InChIKey: DLLSRTZFILREBO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 3.33, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCC(C)CC5)nn34)CC2)cc1
InChIKey: VCKZBRNVWJWAJV-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 463.59, ALogP 2.65, HBA 8, HBD 0, PSA 79.1, QED 0.56
Compound (SMILES): CN(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: CJDOYGOANMFTGB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.16, ALogP 2.07, HBA 4, HBD 0, PSA 59.27, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: MYMSSWNUVNZTOK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.34, ALogP 3.2, HBA 5, HBD 2, PSA 110.57, QED 0.62
Compound (SMILES): COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1
InChIKey: JGYZDKDCKPRYSN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 2.74, HBA 8, HBD 0, PSA 72.2, QED 0.61
Compound (SMILES): CC(=O)CCc1oc2ccc(C)cc2c1Cc1ccccc1
InChIKey: XMPCJDIAKODJEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.38, ALogP 4.85, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC2CC(C)(C)Cc3occc32)cc1
InChIKey: SVVNTIGIJRROQK-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 299.37, ALogP 3.73, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
InChIKey: WVBAHJMVSSFBHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.33, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: RKUUFWNFWUYYCQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl
InChIKey: VYISVXINNJUROP-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 362.79, ALogP 0, HBA 6, HBD 1, PSA 116, QED 0.75
Compound (SMILES): CCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIKey: KSPKXGSQMMOBSX-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 402.52, ALogP 3.34, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Oc1nncc(NCCc2ccccc2)c1Cl
InChIKey: ZJVSMNUQLFPGLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.7, ALogP 2.49, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1
InChIKey: WGQRWSAUNWIKKA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 452.97, ALogP 5.57, HBA 6, HBD 0, PSA 72.12, QED 0.34
Compound (SMILES): O=C(O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: SEWAAGVSSSBDQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.74, ALogP 2.31, HBA 4, HBD 1, PSA 68.01, QED 0.9
Compound (SMILES): O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIKey: DKFMYTUWVPWBLF-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 338.19, ALogP 4.13, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIKey: PEGAJXDFGSTJQX-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 308.45, ALogP 4.99, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cc1nc(S)sc1Cc1cc(Cl)ccc1Cl
InChIKey: TYGYNYXIPWEXDP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.24, ALogP 4.64, HBA 3, HBD 1, PSA 12.89, QED 0.8
Compound (SMILES): N#CC(c1ccccc1)c1cccc(Cl)n1
InChIKey: GETLPXGITMSNKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.68, ALogP 3.39, HBA 2, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: OYWGYVDFICLTAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.87, ALogP 4.66, HBA 4, HBD 0, PSA 70.83, QED 0.41
Compound (SMILES): CCc1ccc(NC(=N)Nc2nc(O)cc(CSc3ccccn3)n2)cc1
InChIKey: SLPIRABVJGYWDC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.48, ALogP 3.89, HBA 6, HBD 4, PSA 106.81, QED 0.29
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: DFDMNGZABIACOI-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 452.57, ALogP 3.38, HBA 4, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: YCKKYXCBHXQEON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.43, ALogP 2.17, HBA 5, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl
InChIKey: PIPNUWFAKPKEJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.89, ALogP 4.37, HBA 6, HBD 1, PSA 77.24, QED 0.59
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: JYVWHTQFEMVQIJ-HMMYKYKNSA-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 368.39, ALogP 4.22, HBA 3, HBD 1, PSA 69.97, QED 0.7
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2coc(C(N)=O)c2)cc(C(=O)OC)c1
InChIKey: PVNRZXULFXKQQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.35, ALogP 0.75, HBA 8, HBD 2, PSA 155, QED 0.69
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1
InChIKey: SSYMFENHGNAGRW-MDKPJZGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.88, ALogP 4.18, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccco1
InChIKey: GWUUETPFVSILLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.31, ALogP 1.91, HBA 3, HBD 3, PSA 66.3, QED 0.57
Compound (SMILES): CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: UWHNKYSCJBOUPW-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 370.84, ALogP 3.35, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CCc1c(O)n2c(nc1=O)sc1ccccc12
InChIKey: GIYZNZJPDWQHGJ-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 246.29, ALogP 2.18, HBA 5, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)cn1
InChIKey: IDMUQYGLMFJSDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508, ALogP 5.39, HBA 5, HBD 1, PSA 88.6, QED 0.35
Compound (SMILES): CCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WEQSKGVQKRPOPD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.79, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCC(CC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UNSIDJBKRBHJGF-FMIVXFBMSA-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 328.5, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1
InChIKey: BECQHIKBQIOPQT-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 396.4, ALogP 1.78, HBA 5, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): COc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: PVXJNSYPXQFALV-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 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nnc(O)nc2O)CC1
InChIKey: JJNXAIPCYFKAOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.38, ALogP 0.18, HBA 9, HBD 2, PSA 125.74, QED 0.57
Compound (SMILES): O=C1/C(=C\Nc2ccccc2)CCN1c1ncccn1
InChIKey: AHQZCMJYBADUCL-QXMHVHEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 2.21, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: IQWQGQREZKOSCN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.33, ALogP 4.14, HBA 4, HBD 1, PSA 80.65, QED 0.57
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cc1ccccc1
InChIKey: FBNGFCAKZRBBBI-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 432.48, ALogP 3.01, HBA 5, HBD 0, PSA 80.06, QED 0.56
Compound (SMILES): COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: QQVGDCDFDWZVKR-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 396.47, ALogP 2.7, HBA 7, HBD 1, PSA 81.91, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1
InChIKey: FZCGJEZSWYCTDC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.33, ALogP 2.32, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: MNJKMJKTRMPDET-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 451.62, ALogP 2.86, HBA 7, HBD 3, PSA 131.41, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: QESWEESSKUXCAJ-CPNJWEJPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 5.92, HBA 8, HBD 0, PSA 82.48, QED 0.37
Compound (SMILES): C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1
InChIKey: AEOYDZOBAHWZDT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.57, ALogP 3.19, HBA 7, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: KDBMTBGGSOYBFT-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 392.43, ALogP 3.59, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: TYHFTTTVSAFYBK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 296.33, ALogP 3.01, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)COc3ccccc3)ccc1-2
InChIKey: QHVXWNNRPQJZHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.52, ALogP 5.29, HBA 4, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): CC(NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12)c1ccccc1
InChIKey: GDFKLZMHROONIC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.49, ALogP 2.84, HBA 7, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): CC(C)N(Cc1cnn(C)c1)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: ZJJGKYKZSLVLNP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.83, ALogP 3.53, HBA 6, HBD 0, PSA 59.98, QED 0.68
Compound (SMILES): OCC12COC(c3ccccc3)N1C(c1ccccc1)OC2
InChIKey: RXJSYYBGXMOGCK-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 297.35, ALogP 2.48, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C
InChIKey: INILPAGOLCXMPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.72, ALogP 3.47, HBA 3, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): c1ccc2[nH]c(SCCN3CCOCC3)nc2c1
InChIKey: CNFMDDGDYAXBSJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.37, ALogP 1.99, HBA 4, HBD 1, PSA 41.15, QED 0.86
Compound (SMILES): Cl.c1ccc(CSCc2cn3ccccc3n2)cc1
InChIKey: NKUTYGSIQGYESS-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 254.36, ALogP 3.77, HBA 3, HBD 0, PSA 17.3, QED 0.7
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1
InChIKey: XTFONEFLPIUPRW-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. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.54, ALogP 3.78, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COCC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1
InChIKey: CNVBMOHOWJDSIS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.56, ALogP 3.62, HBA 5, HBD 0, PSA 54.9, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1cccnc1O2
InChIKey: BTVAOBBQDICNNN-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.81, ALogP 5, HBA 3, HBD 0, PSA 42.43, QED 0.65