lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: LNICDWOCKZTFPC-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 376.28, ALogP 0.63, HBA 4, HBD 1, PSA 83.71, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1
InChIKey: YYVHBIPISTYJOM-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 434.52, ALogP 3, HBA 6, HBD 1, PSA 86.63, QED 0.53
Compound (SMILES): COc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)c(Cl)cc1O
InChIKey: TYMNNVAFHNIBIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.92, ALogP 4.08, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1
InChIKey: HUNVVCFEIIZUGC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.34, ALogP 0.73, HBA 8, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCC(C)c1ccccc1OCCCCN1CCCC1
InChIKey: LOLQYDGGAQMCGH-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 275.44, ALogP 4.45, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c(F)c1
InChIKey: KQIZNGDXYZSMFE-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 407.49, ALogP 1.41, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C2CCCN(Cc3cccc(O)c3)C2)CC1
InChIKey: NMAXAULVVUDLLX-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 381.52, ALogP 3.19, HBA 5, HBD 1, PSA 39.18, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIKey: VBNNAZYCENJPPE-HKWRFOASSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6346 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.59, ALogP 5.01, HBA 9, HBD 1, PSA 96.71, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: GAVUJSZXFXAEDZ-YNMFNDETSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 586.73, ALogP 4.46, HBA 9, HBD 2, PSA 139.12, QED 0.46
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2OC)cc1
InChIKey: OKEQVACWLNFZTP-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 359.43, ALogP 4.65, HBA 5, HBD 1, PSA 48.31, QED 0.54
Compound (SMILES): Cc1cc(OCCn2cc(C(=N)NO)c3ccccc32)ccc1Cl
InChIKey: DFNMSYYWWNJRJE-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 343.81, ALogP 3.99, HBA 4, HBD 3, PSA 70.27, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2scnn2c1=O
InChIKey: POGJCAXCIBVGAU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.23, ALogP 0.33, HBA 7, HBD 0, PSA 73.56, QED 0.69
Compound (SMILES): CC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O
InChIKey: APAFUBNYPTZFPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2cc(O)c(Cl)cc12
InChIKey: YCOAROPTJJWRMT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 498.92, ALogP 2.51, HBA 7, HBD 1, PSA 109.52, QED 0.55
Compound (SMILES): Cc1sc2nc(SCC(=O)NCCO)n(C)c(=O)c2c1C
InChIKey: FJZBJUYKFMXCDB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.43, ALogP 0.81, HBA 7, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)c1c[nH]c2ccccc12
InChIKey: ZGCWMNNVCZKFJA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.46, ALogP 3.3, HBA 3, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)CC1
InChIKey: AWIROLIUMWHKGH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 1.83, HBA 6, HBD 1, PSA 102.01, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc(NC(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
InChIKey: DYODAPJHYDHRIR-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 476.53, ALogP 2.3, HBA 6, HBD 2, PSA 123.76, QED 0.69
Compound (SMILES): Cc1ccccc1NC(S)=NCC1CCN(C(C)c2ccccc2)C1
InChIKey: UJFOSNOWWDWPIN-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 353.54, ALogP 4.78, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): CC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O
InChIKey: FFQJOTRBYKJZOZ-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 311.38, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NC(C)=O)cc1OC
InChIKey: FKQNGEBFBWTISZ-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 341.37, ALogP 2.32, HBA 5, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CSCC(C)N1CCC(CO)(CCCc2ccccc2)CC1
InChIKey: WXYGUMWQCFHWHT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.53, ALogP 3.84, HBA 3, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCNC(=O)Nc1cccc(NC(C)=O)c1
InChIKey: RNDJTMGUZKWTIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.29, ALogP 2.18, HBA 2, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: NJJQFZCOSJYBII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.27, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: ZBHSNQDGAVFNCQ-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 363.17, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1
InChIKey: FSODBBVDJSBKIE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.51, ALogP 1.57, HBA 6, HBD 2, PSA 114.04, QED 0.67
Compound (SMILES): O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1
InChIKey: NPUQUPLEKZQTRR-NBVRZTHBSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 398.46, ALogP 2.23, HBA 6, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): Cc1nsc(Nc2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: WGOSQVWTSRIFNY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.28, ALogP 2.98, HBA 6, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(Br)cc1
InChIKey: YZDLXJNLMZFOFX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.33, ALogP 4.09, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIKey: NFYZZXXTHXRSJI-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 299.29, ALogP 2.27, HBA 6, HBD 1, PSA 119.25, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: INCJEMPLSCAZIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.34, ALogP 4.69, HBA 7, HBD 1, PSA 107.88, QED 0.38
Compound (SMILES): Cc1ccccc1CN1CCc2c(OCC(=O)N3CCCc4ccccc43)cccc2C1=O
InChIKey: CHPWUGJTWYDRAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.54, ALogP 4.55, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: LUVGKBBKHDPRTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.45, ALogP 3.58, HBA 7, HBD 2, PSA 76.77, QED 0.67
Compound (SMILES): CCN(Cc1ccncc1)C(=O)CCc1nnc(CCc2ccccc2OC)o1
InChIKey: HCXLNGBCZJPKKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 3.24, HBA 6, HBD 0, PSA 81.35, QED 0.53
Compound (SMILES): CN1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIKey: HBWVBIPBALSSJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP -0.41, HBA 6, HBD 2, PSA 77.15, QED 0.76
Compound (SMILES): COc1cccc(C(O)CC(N)=O)c1
InChIKey: OMWAGJNEZIRXFP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.22, ALogP 0.6, HBA 3, HBD 2, PSA 72.55, QED 0.74
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: ZKPXICOMWVIXDY-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 269.35, ALogP 2.56, HBA 4, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CCOC(=O)Nc1cc(NC(=O)OCC)c(C)nc1C
InChIKey: LUARRZROESXBDF-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 281.31, ALogP 2.84, HBA 5, HBD 2, PSA 89.55, QED 0.89
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21
InChIKey: MLNRQWJWUMCHKB-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 345.47, ALogP 3.77, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1CCc1ccccc1
InChIKey: DEFACVVARKJLDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.36, ALogP 2.82, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): COc1cc(N=C(S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl
InChIKey: JMNQVCXPKHCAJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.92, ALogP 2.71, HBA 5, HBD 3, PSA 103.01, QED 0.38
Compound (SMILES): S=C(NCc1ccc(Cl)cc1Cl)NC1CCCCC1
InChIKey: WNWUONQKQFUUPO-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 317.29, ALogP 4.29, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)Nc1ccc(O)cc1F
InChIKey: BLUWLMMZEPNSEM-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.25, ALogP 1.44, HBA 4, HBD 2, PSA 76.36, QED 0.48
Compound (SMILES): O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c2ccccc2N1
InChIKey: KBPQTPBLKQMFMZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 450.52, ALogP 2.65, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(C3CCCCC3)C2=O)c1
InChIKey: IGUPCPZSMRXVKF-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 421.5, ALogP 4.19, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)c1ccc[nH]1
InChIKey: YMICSLQPLLIGPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.57, ALogP 3.69, HBA 2, HBD 1, PSA 42.09, QED 0.87
Compound (SMILES): CC(c1ccon1)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: RTILHYSSBGAHHP-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 388.47, ALogP 5.06, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): COCn1c(C(O)c2ccccc2)cc2ccccc21
InChIKey: AXZUOSOTBNFOGE-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 267.33, ALogP 3.33, HBA 3, HBD 1, PSA 34.39, QED 0.79
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)c1ccc[nH]1
InChIKey: VFSNIKIQYAIZLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.37, ALogP 2.58, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): Cl.O=C(CN1CCOCC1)c1ccc(Br)cc1
InChIKey: AJWKUTUQZMTOAE-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 284.15, ALogP 1.96, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN(CC)c1nc(C#N)cc(-c2ccc(OC)cc2)n1
InChIKey: FPFDVVOJBQETLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.35, ALogP 2.87, HBA 5, HBD 0, PSA 62.04, QED 0.84
Compound (SMILES): Cc1ccc2c(CC(=O)NCC3COc4ccccc4O3)coc2c1
InChIKey: BOWVGZOKRMVKPY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 3.24, HBA 4, HBD 1, PSA 60.7, QED 0.79
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(CN3CCOCC3)nc(O)c21
InChIKey: VEFMATUQEGFNPY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.52, HBA 5, HBD 1, PSA 58.48, QED 0.92
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: JJDNATVGNBDGNF-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 352.41, ALogP 1.66, HBA 5, HBD 2, PSA 97.64, QED 0.72
Compound (SMILES): CN1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: HIRFJJHUBGHUDC-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 370.43, ALogP 3.05, HBA 5, HBD 0, PSA 52.86, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2)c2c(S)ncnc21
InChIKey: QBDZGLOGVAKLBQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.42, ALogP 4.38, HBA 5, HBD 1, PSA 39.94, QED 0.45
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCCC4(CCCCC4)C3)c(O)nc2c1
InChIKey: FRHOJUQTGUZAIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.63, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1
InChIKey: YTHLYXPBUCXYRK-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 387.48, ALogP 3.27, HBA 5, HBD 2, PSA 83.66, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2SCCNC2=O)cc(C(=O)OC)c1
InChIKey: GCOAAXLTMDHJTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.4, ALogP 0.82, HBA 7, HBD 2, PSA 110.8, QED 0.74
Compound (SMILES): CCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1
InChIKey: QSQDVRJAVQJHSY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.34, ALogP 4.16, HBA 4, HBD 0, PSA 48.67, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c(OC)c1
InChIKey: ZWUDBFRVEMDZTA-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 437.48, ALogP 2.87, HBA 8, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): CCCCON1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: QMDKFSKZGHYPKA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.3, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc2oc3nc(C)c(C(=O)O)cc3c(=O)c2c1
InChIKey: WTHFLZWFSOXZPR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.26, ALogP 2.66, HBA 4, HBD 1, PSA 80.4, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIKey: KYCAMTAUNYQBGO-DHZHZOJOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.33, ALogP 2.97, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC1CCCCC1NC(=O)c1cncc(Br)c1
InChIKey: CZTDPUIVOZIKRS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.2, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(S(=O)(=O)C(C)(C)C)cnc23)cc1
InChIKey: JTXAZYQEVPWTEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.44, ALogP 2.56, HBA 7, HBD 1, PSA 99.58, QED 0.77
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2
InChIKey: IQRGQAFWVJWPKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.78, ALogP 2.25, HBA 4, HBD 1, PSA 69.98, QED 0.86
Compound (SMILES): C=CCN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: JNCIOOWBMRTOST-LNVKXUELSA-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 567.6, ALogP 4.66, HBA 8, HBD 1, PSA 99.31, QED 0.34
Compound (SMILES): Cc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12
InChIKey: KJYPIHYEEIIIBP-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 377.2, ALogP 2.43, HBA 7, HBD 0, PSA 78.61, QED 0.5
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: OSNYMZNYHUTMQM-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 356.38, ALogP 1.84, HBA 5, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(COc4cccc5cccnc45)o3)CC2)cc1
InChIKey: UPBVMCDMJUIITR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.57, ALogP 3.65, HBA 9, HBD 0, PSA 93.82, QED 0.34
Compound (SMILES): CNCc1ccccc1OCC(=O)Nc1ccccc1OC
InChIKey: IIFGNDDLRDZZRX-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 300.36, ALogP 2.43, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(N2CCOCC2)n1
InChIKey: DTVPQOMQZGSJRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.86, ALogP 2.25, HBA 6, HBD 0, PSA 72.39, QED 0.82
Compound (SMILES): COc1cccc(C2=NN(C(=O)c3ccc(C)o3)C(O)(C(F)(F)F)C2)c1
InChIKey: FQOZQDKTVSAADQ-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 368.31, ALogP 3.1, HBA 5, HBD 1, PSA 75.27, QED 0.9
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIKey: LJUPOHFTVIFJAF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.32, ALogP 2.33, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): CSc1cccc(NC(=O)CSc2ccc(Cl)cc2)c1
InChIKey: XJTQUAPBDDFBCV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8931.47 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.87, ALogP 4.79, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C=CC[n+]1c(-c2ccccc2)csc1NC(C)(C)C.[Br-]
InChIKey: RMHDJJYSUZVKGU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.43, ALogP 4.1, HBA 2, HBD 1, PSA 15.91, QED 0.65
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccc(C)cc3)sc2s1
InChIKey: DXHJEQMKKBQGDG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.44, ALogP 5.09, HBA 3, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1
InChIKey: PSNXKGWYODJQCA-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 351.39, ALogP 1.46, HBA 7, HBD 1, PSA 124.36, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCc2c[nH]cn2)c1
InChIKey: RBJCQJUJDNBPQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.39, ALogP 2.97, HBA 2, HBD 3, PSA 53.07, QED 0.46
Compound (SMILES): CCC1CCCCN1c1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: QKIPZWIPWXDLCI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.78, HBA 5, HBD 1, PSA 58.48, QED 0.72
Compound (SMILES): OCCC1CN(C2CCSCC2)CCN1C1CCCC1
InChIKey: IZQOHXHIIDOEJF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.5, ALogP 2.19, HBA 4, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1
InChIKey: GEAIJXGCVWRMCX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.46, ALogP 3.83, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1.[I-]
InChIKey: KKWVNULYUQWVKA-UHFFFAOYSA-M
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.43, ALogP 2.66, HBA 3, HBD 1, PSA 38.27, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccoc1C
InChIKey: HVLHKVYQZXIGHA-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 411.53, ALogP 3.31, HBA 7, HBD 0, PSA 67.4, QED 0.58
Compound (SMILES): COCCN(C(S)=Nc1ccc(C)c(C)c1)C(C)c1ccco1
InChIKey: VXBJAJNAEFZEHR-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 332.47, ALogP 4.52, HBA 3, HBD 1, PSA 37.97, QED 0.48
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2)n1-c1ccccc1
InChIKey: GQIMUTUAKXFPCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.38, ALogP 3.23, HBA 5, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1ccccc1N1C(=O)CC1(C#N)c1ccc(OCc2ccccc2)cc1
InChIKey: VZMIIORKWBRYQO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.44, ALogP 4.73, HBA 3, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)c(C)c1
InChIKey: KCBRYPVLZKKTPD-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.41, ALogP 1.43, HBA 8, HBD 2, PSA 114.94, QED 0.51
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc(O)c(O)c2)C(C)(C)c2ccccc21
InChIKey: SRLZXRPAHTYVOU-ODLFYWEKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.4, ALogP 3.14, HBA 6, HBD 2, PSA 87.07, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3)c2)c1
InChIKey: WTQFFJHWJIJXSE-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 452.51, ALogP 4.07, HBA 5, HBD 2, PSA 88.4, QED 0.41