lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccc(OC)cc2)cc1
InChIKey: QSKDNGWMVMSHSS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.53, ALogP 3.28, HBA 4, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cccs1)N(C)C2=O
InChIKey: VMBDWBDYZDWTQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.5, ALogP 2.53, HBA 6, HBD 0, PSA 68.31, QED 0.77
Compound (SMILES): CSCc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: TZKBRNIUVSLYNB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.41, ALogP 4.42, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIKey: QJYDBNXXYFAYGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.4, ALogP 3.63, HBA 7, HBD 1, PSA 124.84, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCC2
InChIKey: ZBBMHHKXYSUQON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.31, ALogP 3.91, HBA 7, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): Cc1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1
InChIKey: HVCBZGMRPUXJSA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 2.5, HBA 4, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)C12CCC(CC1)C2
InChIKey: JNKIPTUGEKZIAU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.37, ALogP 4.52, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=c2c(=O)c3ccccc3c2=O)cc1
InChIKey: BSXNOUXDROBFIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.45, ALogP 1.39, HBA 6, HBD 1, PSA 95.91, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)s1
InChIKey: LWMDZFSUPBOYMA-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 423.55, ALogP 2.91, HBA 11, HBD 1, PSA 119.58, QED 0.43
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)cc1
InChIKey: ZKGVQHCNBPZYLC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.74, ALogP 3.99, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CSc2ccccn2)cc(NC(=O)CSc2ccccn2)c1
InChIKey: TYFNXKLDJIQXJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 424.55, ALogP 4.25, HBA 6, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): CCNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: YARWAOOHYQHUQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.54, ALogP 5.33, HBA 7, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): NC(=O)c1oc2ccc(Cl)cc2c1N
InChIKey: DSULSHPYVGTEJW-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 210.62, ALogP 1.77, HBA 3, HBD 2, PSA 82.25, QED 0.75
Compound (SMILES): COc1ccc(OCC2CCNCC2)cc1.Cl
InChIKey: RDGIWBQVTNQYAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.3, ALogP 2.07, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CCCCn1nc(NC(=O)CCC)c2cc3cc(OC)ccc3nc21
InChIKey: ZYSBXXKDSQHZIK-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 340.43, ALogP 4.13, HBA 5, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): CCOC1CCc2c(C)nc(N)nc2S1
InChIKey: VGEAHCJLTDHVRG-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 225.32, ALogP 1.77, HBA 5, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIKey: ZUWJKVVWOLYFRK-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 281.27, ALogP 2.18, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): C=CCSc1nc(NC)c2sccc2n1
InChIKey: CNEBHCWOAZWJMP-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 237.35, ALogP 3.01, HBA 5, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): Br.CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)O
InChIKey: OHVMJMUKJBUVII-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 343.41, ALogP 3.11, HBA 6, HBD 1, PSA 77.24, QED 0.69
Compound (SMILES): Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)n1
InChIKey: COXLXDVYJCBLRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.83, ALogP 3.43, HBA 6, HBD 1, PSA 90.14, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(Br)c1
InChIKey: CUKUPQOPJXULNH-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 316.16, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: XKHNPTXISKAIAF-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 341.37, ALogP 3.98, HBA 4, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): CCC(Oc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: XSSZVJBSWWJCDI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.42, ALogP 1.81, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1
InChIKey: NMUPNWBJONJIAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.79, ALogP 2.79, HBA 5, HBD 1, PSA 83.14, QED 0.36
Compound (SMILES): CSC1=NC(c2ccc(C)cc2)=NC(C(Cl)(Cl)Cl)N1.Cl
InChIKey: AIJAIZGGEDYLSD-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 336.68, ALogP 3.76, HBA 4, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)CC1COCCO1
InChIKey: NJPYPBRTHCCIND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.46, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1
InChIKey: IBXDGIXMCJDCOD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.4, ALogP 3.04, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: IZFCJVXZRWHSER-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.39, ALogP 5.21, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(O)c1
InChIKey: SFTXZAQSIAHULA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.44, ALogP 3.17, HBA 7, HBD 1, PSA 76.07, QED 0.8
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CC
InChIKey: ZTDQLHZPCSQBJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.33, ALogP 4.4, HBA 6, HBD 1, PSA 85.82, QED 0.47
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: PNCNJTDFDJUNFY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.58, ALogP 1.9, HBA 8, HBD 0, PSA 97.63, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1
InChIKey: QGXGCUSAXZWBPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.52, ALogP 1.92, HBA 6, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): CNc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: IGABRTJMXKNZKJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.72, ALogP 3.51, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCN(CC)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: KFYGEAREIUYUMI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.33, ALogP 4.49, HBA 3, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: LZOCRTGDFVXVLX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CC(=O)N(Cc1cc2cc(C)c(C)cc2n2nnnc12)CC1COCCO1
InChIKey: NHJRMBVKEZEINK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.43, ALogP 1.66, HBA 7, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3)c2cc1OC
InChIKey: OGBSYIBKUOKZLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3)nn2c1=O
InChIKey: BBQBGDFXAHCMMI-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 360.46, ALogP 2.82, HBA 8, HBD 0, PSA 77.22, QED 0.53
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O
InChIKey: BHSDAEPNILGNLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.43, ALogP 2.01, HBA 7, HBD 5, PSA 136.72, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1
InChIKey: NZEMSVAEBHEOTH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.44, ALogP 2.69, HBA 7, HBD 1, PSA 95.71, QED 0.58
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(Cl)cc1Cl)c1ccccc1)c1cccs1
InChIKey: XYNRNOPRQKUNOB-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 411.34, ALogP 5.11, HBA 4, HBD 1, PSA 58.53, QED 0.48
Compound (SMILES): O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIKey: SEIFYKVCGHTWKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.45, ALogP 3.66, HBA 8, HBD 2, PSA 144.43, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: OTVQVNOZHAMDTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.39, ALogP 2.7, HBA 7, HBD 2, PSA 144.71, QED 0.28
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl
InChIKey: XCKSSJGXLRLNAQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.96, ALogP 3.55, HBA 5, HBD 1, PSA 78.84, QED 0.7
Compound (SMILES): Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1
InChIKey: NXEZLRVOZPTHCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.5, ALogP 5.04, HBA 4, HBD 1, PSA 49.74, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC
InChIKey: ZILGSWPMQHJJLH-QNGOZBTKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.54, ALogP 3.02, HBA 7, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MGILJUQENVVCSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.88, ALogP 5.01, HBA 3, HBD 2, PSA 46.18, QED 0.62
Compound (SMILES): N#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1
InChIKey: AMUMENYCCWALTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.42, ALogP 3.51, HBA 6, HBD 1, PSA 74.73, QED 0.7
Compound (SMILES): COc1ccc(-n2c(C)cc(-c3cn4cccc(C)c4n3)c2C)cc1
InChIKey: COCBYRVBQBGVBL-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 331.42, ALogP 4.73, HBA 4, HBD 0, PSA 31.46, QED 0.54
Compound (SMILES): O=C(O)c1cc(NCc2ccc(F)cc2)ccc1N1CCOCC1
InChIKey: AKJUBTFFJQNMQZ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 330.36, ALogP 2.97, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): COc1ccccc1OCC(=O)O/N=C(\N)c1ccccn1
InChIKey: UCXTVJCEDRCTCT-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 301.3, ALogP 1.33, HBA 6, HBD 1, PSA 96.03, QED 0.37
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1
InChIKey: VMNWBZBIDVMIPG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.36, ALogP 3.99, HBA 4, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: PFHIYNBWZQIXDS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): Cc1cc(SCC(=O)N2CCCCC2)nc(C)n1
InChIKey: HYPZUKHKJNOIPL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.38, ALogP 2.2, HBA 4, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: IUUPUVRMFSPLHC-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 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2CCOC(=O)c2ccccc2)c(C)c1.Cl
InChIKey: VCPYEBRXBZASKW-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 380.49, ALogP 3.87, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Cn1c(S)nnc1-c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PXDZJWRXCIHQEM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.37, ALogP 3.91, HBA 6, HBD 1, PSA 43.6, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC1CC1
InChIKey: KHWYNVJQSHYOAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.81, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
InChIKey: KYAWILZYBBAMLG-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 279.32, ALogP 2.32, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): Cl.O=C(CN1CCN(c2ncccn2)CC1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: IVGMNWHBGKPRLF-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 405.48, ALogP 2.97, HBA 5, HBD 0, PSA 52.57, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: ZHFZNSQNUXYTGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NC2=NCCS2)c(OC)c1
InChIKey: GDTDXZCMPQVDNX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.32, ALogP 1.54, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: UQXFDVVRRYFPGI-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 409.83, ALogP 3.1, HBA 6, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)on2)nc(NCC2CC2)n1
InChIKey: STZKNHJVYSFWLT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 3.93, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccc(Cl)cc1
InChIKey: QGKIVHLGDKAKBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.73, ALogP 1.61, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1
InChIKey: RPLFBIOEIFQSEL-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 282.34, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: RKQIKYWQQMIHKG-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.51, ALogP 0.63, HBA 7, HBD 0, PSA 105.69, QED 0.66
Compound (SMILES): N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIKey: DKKIVFLNXOSVFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.49, ALogP 4.24, HBA 7, HBD 2, PSA 103.83, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)CC1
InChIKey: STSXGIARQXRGPA-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 458.56, ALogP 2.84, HBA 5, HBD 1, PSA 91.42, QED 0.75
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(OC)cc1
InChIKey: LVQVEKLXWORDSL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.89, ALogP 4.67, HBA 6, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
InChIKey: GLEAWWBZGOVDFF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.4, ALogP 4.47, HBA 6, HBD 0, PSA 56.99, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nccs1
InChIKey: BZDKAIMIOGAFBM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.32, ALogP 1.68, HBA 7, HBD 1, PSA 122.51, QED 0.5
Compound (SMILES): Cc1cc(Cl)c2ccc3ccccc3c2n1
InChIKey: QKNAHWOMKABMNL-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 227.69, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIKey: IOYFXABWSBMFMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.57, ALogP 3.33, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: CFGOXUKMFUAYBD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.9, ALogP 3.24, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): C=CCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: YMHNLOGQNWJKNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.85, ALogP 3.81, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): CCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIKey: VJBTVBOVZJEGRH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.49, ALogP 3.4, HBA 7, HBD 0, PSA 56.49, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1
InChIKey: VPOJISYAKDCGDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.32, ALogP 2.27, HBA 6, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1
InChIKey: ZXSLLFDJCGUFRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 3.57, HBA 3, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C(O)(CSc1nccn1C)C(F)(F)F
InChIKey: OBNSHGJZTZEGGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.43, ALogP 3.04, HBA 7, HBD 2, PSA 81.89, QED 0.65
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F
InChIKey: VGTATZNHNTWEAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.32, ALogP 3.99, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1
InChIKey: YEHGVNALIUUVLL-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 489.62, ALogP 3.25, HBA 8, HBD 1, PSA 106.42, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)N1CCc2ccccc21
InChIKey: CJMDHOWSESNBQI-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 266.34, ALogP 3.84, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC4)c1
InChIKey: NNFIWDIVJBUAPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.46, ALogP 3.18, HBA 7, HBD 1, PSA 52.19, QED 0.53
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2ccc(OC)cc2F)CC1
InChIKey: UWUPTKFUSXZFGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.45, ALogP 3.78, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIKey: WMHVVKXUVVLZFW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.37, ALogP 0.57, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S
InChIKey: LEEYYBLQYWKAAT-OWBHPGMISA-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 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 334.49, ALogP 3.83, HBA 5, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(N)=O
InChIKey: CXKYLFJHSQRVJV-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 321.83, ALogP 3.36, HBA 4, HBD 1, PSA 60.91, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: SWXSUXOICZXHGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.48, ALogP 4.47, HBA 5, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: TXPWTDMIHHJUJP-NYYWCZLTSA-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 338.41, ALogP 3.18, HBA 4, HBD 1, PSA 50.8, QED 0.85