lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIKey: MDAFSWRNBQNJQH-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 368.39, ALogP 2.77, HBA 5, HBD 3, PSA 96.89, QED 0.71
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: SVTMAEHUWSQSBL-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 371.44, ALogP 4.02, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1
InChIKey: CCOVNSLUPXCWOQ-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 421.5, ALogP 4.07, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): CC1CCN(CC(=O)n2c3c(c4ccccc42)CCCC3)CC1.Cl
InChIKey: FJFQOOLEUVSURV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.44, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(=O)n(C)c1=O
InChIKey: LLXVXLKRPFHZHR-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 542.66, ALogP 1.19, HBA 12, HBD 1, PSA 134.45, QED 0.23
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1
InChIKey: WDTPYUPMJGKEMJ-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 272.28, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: WXFZJBBAKRXUGL-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 385.54, ALogP 2.68, HBA 5, HBD 1, PSA 53.73, QED 0.49
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NC4CCCC4)C3)sc2c1
InChIKey: YLMAUIRMOAFAHM-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 373.52, ALogP 3.97, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cc(F)ccc2-n2cccn2)CC1
InChIKey: YBUUWIMATLDIMS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 4.22, HBA 4, HBD 1, PSA 41.29, QED 0.65
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIKey: QLSIJAJWVXYKMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 579.59, ALogP 5.22, HBA 6, HBD 0, PSA 73.82, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: NGTILNJIQLWAAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.82, ALogP 3.21, HBA 6, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CC(C)CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DTECEZFVWOGNMM-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 318.2, ALogP 3.01, HBA 2, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: GXWOZLUDXOONHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: IQBJOFYZMCCNFP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.41, ALogP 2.06, HBA 5, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CN2CCOCC2)n1
InChIKey: PJNCVPFWEXEDAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 2.87, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C
InChIKey: AQLGTFFGNAGJOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)cc1
InChIKey: HDUZFMRLCJYKQE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.21, ALogP 2.65, HBA 4, HBD 3, PSA 120.77, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIKey: HTFBFQSNFRLVQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.97, ALogP 5.24, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12
InChIKey: ICPRNDCTHGJHOZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.19, ALogP 2.79, HBA 5, HBD 1, PSA 85.09, QED 0.78
Compound (SMILES): CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N
InChIKey: FVGRHJMGMRLGAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.68, ALogP 5.35, HBA 7, HBD 2, PSA 97.99, QED 0.39
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1
InChIKey: HZZQQVBYBMLLFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 3.14, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OWTSNDGZQSKJQD-ZHACJKMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 3.66, HBA 2, HBD 2, PSA 70.16, QED 0.57
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: QVFGOMDJCDVFCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.94, ALogP 2.11, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1
InChIKey: MDISLVYWXKNODD-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 380.49, ALogP 4.31, HBA 5, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21
InChIKey: OPFYRSXNSBYGDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.17, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): Cl.O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCCN1CCOCC1
InChIKey: OWYOJDKZKJDISL-VRTOBVRTSA-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  19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.56, ALogP 3.16, HBA 7, HBD 1, PSA 77.85, QED 0.4
Compound (SMILES): Cc1cnc(NC(=O)CCc2ccccc2)s1
InChIKey: HHHCOSJJWCSIRZ-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 246.34, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCNC(=O)COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIKey: LDHYSALIZHCBFY-XNTDXEJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.4, ALogP 2.87, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCn1c(O)c(N=NC(=O)c2ccc(CSc3nncn3C)cc2)c2ccccc21
InChIKey: LKAHDJSAFJXCCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.5, ALogP 4.71, HBA 8, HBD 1, PSA 97.66, QED 0.36
Compound (SMILES): CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: UUTKTPGHPRSOMO-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  3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.41, ALogP 0.71, HBA 7, HBD 0, PSA 90.21, QED 0.71
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCOCC3)no2)c1
InChIKey: SXKPRLHIONCNJC-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 288.3, ALogP 1.82, HBA 5, HBD 0, PSA 64.8, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1
InChIKey: FGCWLLOXWVFLOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.41, ALogP 2.21, HBA 6, HBD 2, PSA 101.93, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIKey: GVQVPWIXBYSXAK-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 375.5, ALogP 5.03, HBA 7, HBD 0, PSA 68.92, QED 0.33
Compound (SMILES): O=C(O)CCCc1sccc1N=Nc1c(O)ccc2ccccc12
InChIKey: WEIJHIKGHDELEJ-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 340.4, ALogP 5.43, HBA 5, HBD 2, PSA 82.25, QED 0.59
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: IVQCFUOJVRJXRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.05, ALogP 3.4, HBA 4, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CCCCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WLCYUFXGZYFLRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.56, ALogP 4.48, HBA 2, HBD 1, PSA 18.84, QED 0.35
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)s1
InChIKey: TWQQOQLMWWXCGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.52, ALogP 4.92, HBA 4, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1
InChIKey: GABMJAKPNJWWBI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.23, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIKey: HDTWBHIJSVWEBQ-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 413.52, ALogP 3.62, HBA 6, HBD 1, PSA 63.27, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(O)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1
InChIKey: UNNGURMHBTWKOB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.76, ALogP 4.33, HBA 6, HBD 1, PSA 93.56, QED 0.43
Compound (SMILES): Cc1sc(NC(=O)CSc2nnnn2C2CCCCC2)c(C#N)c1C
InChIKey: XMDUVSXYPFNFKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.51, ALogP 3.46, HBA 8, HBD 1, PSA 96.49, QED 0.8
Compound (SMILES): CSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O
InChIKey: AFGDAVUKFOYTEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.44, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.42
Compound (SMILES): Oc1nc(C(Cl)(Cl)Cl)nc2ccc3ccccc3c12
InChIKey: BUXAYGYOWBWPRS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 313.57, ALogP 4.32, HBA 3, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1
InChIKey: AKZFSQOGRMLNOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.31, ALogP 2.31, HBA 7, HBD 1, PSA 113.86, QED 0.63
Compound (SMILES): N#Cc1c(O)nc2c(c1-c1cccnc1)COc1ccccc1-2
InChIKey: HMFMDZNXKPMHFS-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 301.31, ALogP 3.28, HBA 5, HBD 1, PSA 79.03, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N=Nc2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1
InChIKey: ZWZHUUPFBHRHCK-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 391.86, ALogP 5.87, HBA 6, HBD 1, PSA 75.66, QED 0.44
Compound (SMILES): CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2Cl)c(=O)c1C#N
InChIKey: AWRHBIJUBLUIGV-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 401.32, ALogP 5.46, HBA 4, HBD 0, PSA 45.79, QED 0.55
Compound (SMILES): Cc1cccc(CN2CCN(Cc3cnn(-c4ccccc4F)c3)CC2CCO)n1
InChIKey: OLCJOYWUQBVCLB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 2.78, HBA 6, HBD 1, PSA 57.42, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc(NC(=O)CCl)c1C#N
InChIKey: QPCBVLYEOLANFM-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 327.79, ALogP 1.58, HBA 5, HBD 1, PSA 82.43, QED 0.85
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccn5)CC4)cc23)c1
InChIKey: ATFJZKDXNYHJPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.54, ALogP 3.67, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): COc1ccccc1-c1nnc2n1N=C(C)CS2
InChIKey: DUJFFONPZLTPNV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 2.28, HBA 6, HBD 0, PSA 52.3, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N(Cc1ccccc1C)CC1CCC(C(=O)O)CC1
InChIKey: ICOSHNBUIVFXOY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.03, ALogP 5.97, HBA 3, HBD 2, PSA 62.13, QED 0.3
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIKey: CTTLAGYEYKFRPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.25, ALogP -0.04, HBA 6, HBD 0, PSA 90.5, QED 0.56
Compound (SMILES): CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: GDDFJWICBOXKPY-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 416.91, ALogP 0.88, HBA 8, HBD 0, PSA 68.3, QED 0.63
Compound (SMILES): CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)C1C
InChIKey: ZZXHZVKGUYRZKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.55, ALogP 1.22, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: VYIBAPBKYYWBCD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.4, ALogP 2.04, HBA 5, HBD 3, PSA 113.18, QED 0.71
Compound (SMILES): C=CCc1c(C)nc2cc(-c3ccccc3)nn2c1O
InChIKey: XRPMJDDEQLQVSP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.32, ALogP 3.14, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C
InChIKey: YYQJMUZUTIQOHV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 281.38, ALogP 4.57, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(NN=C1CCCCCC1)c1ccc(Cl)s1
InChIKey: BTPWYVIOJKXFII-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 270.79, ALogP 3.84, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: DNDPLKCBLWWJCA-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 342.25, ALogP 4.73, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc(Cl)c2c(C3=NC(=S)NC3=O)c(O)[nH]c12
InChIKey: LRCOOSVSWFTQSZ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 293.74, ALogP 2.04, HBA 3, HBD 3, PSA 77.48, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1N1C(=O)Nc2ccccc2N1O
InChIKey: XGXSVCNPTXUVMD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.44, ALogP 4.75, HBA 6, HBD 2, PSA 82.11, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1
InChIKey: UDXLXTNUGFXMBQ-XMHGGMMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.48, ALogP 6.1, HBA 5, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1
InChIKey: NMSWTVDSVSOVPS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.45, ALogP 2.59, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccco2)S1
InChIKey: NCXZSLKNRQCDMA-GQCTYLIASA-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 194.22, ALogP 1.21, HBA 4, HBD 1, PSA 68.59, QED 0.68
Compound (SMILES): Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1
InChIKey: SCHSTYMQIAXRAL-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 314.37, ALogP 2.73, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIKey: ZNIHCGUDSNYVKB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.32, ALogP 3.37, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1c(NC(=O)CN2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: NDUGTEIZMOPGJI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.44, ALogP 1.53, HBA 6, HBD 1, PSA 68.5, QED 0.9
Compound (SMILES): CCCCOc1ccc(Cc2nnc(S)n2N)cc1
InChIKey: CFVACFHQAAUYNZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 278.38, ALogP 2.05, HBA 6, HBD 2, PSA 65.96, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(N=C(S)N(CC)CC)ccc3n2)CC1
InChIKey: HLWSDOKFCOSYBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.58, ALogP 3.94, HBA 4, HBD 1, PSA 34.97, QED 0.48
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C
InChIKey: ZPZRFAPPQBGHPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.42, ALogP 3.83, HBA 7, HBD 1, PSA 108, QED 0.4
Compound (SMILES): O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1ccccn1
InChIKey: DJUHCNIOYKAEKS-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 313.79, ALogP 3.24, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(C)Cc1ccc(CN2CCCC(NC(=O)CCn3cnnn3)C2)cc1
InChIKey: SRDNOXDOTPINBG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 370.5, ALogP 2.04, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIKey: IMVGWLCCHAPULI-MPCDZSKCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.52, ALogP 4.65, HBA 5, HBD 3, PSA 96.47, QED 0.4
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C
InChIKey: YPKNPIXLDYZYKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.53, ALogP 3.45, HBA 9, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CCC(O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIKey: WFMXTPCOYXNHNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.56, ALogP 5.33, HBA 5, HBD 1, PSA 54.43, QED 0.43
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: KPJSSYRKHIOJOK-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 379.51, ALogP 5.05, HBA 6, HBD 0, PSA 47.26, QED 0.28
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccco3)ccc12
InChIKey: PJZTTXDSEFCLRR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.28, ALogP 5.15, HBA 5, HBD 2, PSA 81.15, QED 0.49
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1
InChIKey: YVDQCZIRVJITFV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.31, ALogP 4.6, HBA 5, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)cc(OC)c1
InChIKey: QUGHUQCKFOJRAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 2.39, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): CC(N=C(S)Nc1ccc(F)cc1)c1ccccc1
InChIKey: CSYTVYBQCGFZNX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.36, ALogP 4.28, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C
InChIKey: JHVJIDRZAXRMJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.41, ALogP 2.37, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: LEFXPFWMGBYWKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 3.16, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1-c1ccccc1
InChIKey: RHLJKQOSGRQFCG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.42, ALogP 2.81, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(C)c1Cl
InChIKey: SRRDYCWINGNKRX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 293.16, ALogP 3.71, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1
InChIKey: LDLKUNXNYVANLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.35, ALogP 1.41, HBA 8, HBD 3, PSA 97.23, QED 0.57
Compound (SMILES): CC(C)CN1CCNC(=O)C1CC(=O)NCCc1cnn(-c2ccccc2)c1
InChIKey: YCPYULRAOIYWTL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.5, ALogP 1.38, HBA 5, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2F)CC1
InChIKey: GFFOZNLFZNQLGH-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 454.5, ALogP 3.25, HBA 6, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OC2CCOC2=O)c1
InChIKey: CLSSJHSBQJQNDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.3, ALogP 0.29, HBA 7, HBD 1, PSA 100.16, QED 0.75