lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1OC
InChIKey: CJRWWRPPEZWXAW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 541.61, ALogP 2.48, HBA 8, HBD 1, PSA 106, QED 0.37
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC3CCS(=O)(=O)C3)c2n1
InChIKey: KQRPVHKDZOXZJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.29, ALogP 2.53, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: RVEYOCHTYPBJJV-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 483.94, ALogP 4.4, HBA 8, HBD 2, PSA 123.17, QED 0.37
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: VVYNOESXUGCITO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 305.33, ALogP 1.83, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): CNC(=O)NC(=O)C(OC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: DUGBGELHSYIDQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.35, ALogP 2.99, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIKey: RBBVLSXRMDOLEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.78, ALogP 2.16, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1
InChIKey: FAYNQJMXLSJWKW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.44, ALogP 0.68, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)cc1
InChIKey: OCXVBSISSLDTFN-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 360.44, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CC(C)n1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIKey: QCYQUGKYGHZJKA-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 304.4, ALogP 4.71, HBA 3, HBD 2, PSA 45.64, QED 0.57
Compound (SMILES): CC(Sc1nc(O)c2c(-c3ccccc3)csc2n1)C(=O)NC(N)=O
InChIKey: PQUHWASYZAETLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.45, ALogP 2.74, HBA 7, HBD 3, PSA 118.2, QED 0.48
Compound (SMILES): CC1(C)Cc2cccc(OCC(O)CNCc3ccccn3)c2O1.Cl
InChIKey: DGIMMZIHOWLYCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 2.32, HBA 5, HBD 2, PSA 63.61, QED 0.82
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)S(C)(=O)=O
InChIKey: WFABCFUBCHMBEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.4, ALogP 2.42, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1
InChIKey: YNDIZCMKDPECRX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.32, ALogP 1.38, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2ccccc21
InChIKey: IIYCYVGDMSDBNY-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): Cc1nn(-c2nnc(NCc3ccccc3)nn2)c(C)c1Br
InChIKey: JNLZCWHGFZEMCI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.22, ALogP 2.44, HBA 7, HBD 1, PSA 81.41, QED 0.77
Compound (SMILES): COCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIKey: FXRABYUGBARJNR-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 411.46, ALogP 2.87, HBA 8, HBD 0, PSA 95.51, QED 0.56
Compound (SMILES): NC(=O)c1cc(-c2csc(-c3cccnc3)n2)ccc1O
InChIKey: LRZDWJHLPSFOOJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.34, ALogP 2.68, HBA 5, HBD 2, PSA 89.1, QED 0.78
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: DRNKTKCWLSOZSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.37, HBA 6, HBD 2, PSA 75.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Br)o1
InChIKey: BGXYLYUFBUOJQB-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 400.26, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): C=CCSc1ccsc1C(=O)O
InChIKey: GJGJMWCIHKMMMG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 200.28, ALogP 2.72, HBA 3, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIKey: TXGRISIEDLFKEV-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)c2ccccc2n1
InChIKey: JGGFZOVNLBJFTE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.36, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BJOOHUCTFDQMIK-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 307.31, ALogP 3.75, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): N#Cc1ccc(Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: ISWWCFBTOVAVLH-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 326.36, ALogP 4.39, HBA 4, HBD 0, PSA 58.93, QED 0.52
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2occc2C)C1
InChIKey: XAUPWPDZMBRROJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.88, ALogP 4.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JDEFVPLGJUFSGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.04, ALogP 3.77, HBA 7, HBD 0, PSA 70.39, QED 0.55
Compound (SMILES): C=CCc1cc(OC)ccc1OCCN(C)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: IYSXFEQGHHZBBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.43, ALogP 3.93, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: CKRIVDIJIWXCAG-MDWZMJQESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.33, ALogP 2.16, HBA 6, HBD 2, PSA 122.01, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIKey: GEVRVCBYCRVMLP-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 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1
InChIKey: YYAFEVBQBCKGEH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.39, ALogP 2.49, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): SC1=NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: OIWFTKSWHDPJCN-SAPNQHFASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.47, ALogP 5.14, HBA 2, HBD 2, PSA 24.39, QED 0.73
Compound (SMILES): CCCOc1ccc(N2C(=O)C/C(=C\c3ccccc3)C2=O)cc1
InChIKey: HEQBUYWBFJMCDO-DTQAZKPQSA-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 321.38, ALogP 3.82, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: XRAFDUKEKHMHOS-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 339.8, ALogP 3.55, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2ccccc2)n1
InChIKey: QIHMZAMHJASXFU-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 371.4, ALogP 4.66, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cl)nc2)n1
InChIKey: ZZRIRLOTVWEOQO-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 247.69, ALogP 2.69, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O
InChIKey: SJMOFJCSARDYDW-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 408.48, ALogP 1, HBA 5, HBD 1, PSA 107.1, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: NNWRGZSTRGWCCB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 2.74, HBA 5, HBD 2, PSA 104.58, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCCCC2)cc1
InChIKey: OXPPGXNQBIWJMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.36, ALogP 3.97, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCc1nc2sc3c(c2c(=O)n1N)CCC3
InChIKey: NKBJVZAGZOPIPL-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 249.34, ALogP 1.61, HBA 5, HBD 1, PSA 60.91, QED 0.82
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2c1
InChIKey: QQBAMJPQGAJFBJ-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 383.48, ALogP 3.34, HBA 7, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NC(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: ARQJBJHEYPMQLI-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 495.84, ALogP 3.47, HBA 4, HBD 4, PSA 113.65, QED 0.22
Compound (SMILES): O=C1OCCC1Sc1ncnc2sc3c(c12)CCC3
InChIKey: GKHMBHYENNTAPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.39, ALogP 2.59, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): O=C(NNC(=O)C1CC1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: LXLGBIDYYRMQHE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.32, ALogP 2.16, HBA 4, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIKey: JFFIYJZSMBSCPM-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 289.28, ALogP 2.53, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1OCC#N
InChIKey: LYSIWHIEYOSXKN-FNORWQNLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.36, ALogP 2.06, HBA 7, HBD 1, PSA 110.79, QED 0.53
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(C(=O)C3CCCO3)C3CCCC3)cc2c1
InChIKey: LMXDFNJAMLNIKU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 4.01, HBA 4, HBD 1, PSA 62.66, QED 0.89
Compound (SMILES): CC(C)NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIKey: CDHFWKUOIPBJJX-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 303.36, ALogP 1.06, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)c1
InChIKey: MBUGYDIIHUBHAU-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 420.52, ALogP 1.32, HBA 9, HBD 2, PSA 110.5, QED 0.65
Compound (SMILES): OCCNc1ncnc2c1cnn2Cc1ccccc1
InChIKey: ZYZTVHAASLMMOP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.31, ALogP 1.28, HBA 6, HBD 2, PSA 75.86, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NCCCOC(C)C)c2ccccc2n1
InChIKey: UNBXGFIWJOOTMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.38, ALogP 3.09, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CC1CCC2C(C1)Nc1c(C(=O)O)cccc1C2(C)C
InChIKey: AXJHPUBYXHXNHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: LIBGXZYDLLAICH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.46, ALogP 3.12, HBA 8, HBD 1, PSA 102.14, QED 0.39
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: MVCKXQFHISXNGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 2.95, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: LEZSZUIVOKTYAG-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 386.45, ALogP 4.62, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1
InChIKey: DZSNLPKCJXQVPB-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 397.5, ALogP 3.79, HBA 6, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C)cc(-c3ccccc3)oc2=O)cc1
InChIKey: TWUDZLOPXCZNCA-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 319.36, ALogP 4.18, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CC1CN(c2nc3ccccc3cc2-c2ccccc2)CC(C)O1
InChIKey: JJGWRHQVRKJBHZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.42, ALogP 4.52, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): COc1c(S(=O)(=O)N2CCN(C)CC2)ccc(Cl)c1Cl
InChIKey: XAIHIKZHNQQWEI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.24, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=C(CNS(=O)(=O)Cc1ccccc1)NCc1ccccc1
InChIKey: JKRKUEJIPSVOIE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.4, ALogP 1.42, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3Br)CC1)CC2
InChIKey: OEEWWOVQGWHDJD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 538.46, ALogP 2.36, HBA 6, HBD 0, PSA 79.39, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(Cl)cc32)cc1OC
InChIKey: LSBCEEKEAKFYQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.94, ALogP 2.83, HBA 8, HBD 1, PSA 104.7, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: ZUVVSBDGJIVCGQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 1.73, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): O=Cc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: QGNFGIXTKZKYFC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.9, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F
InChIKey: RAWDIRKPUCYRKH-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 496.45, ALogP 4.68, HBA 7, HBD 1, PSA 95.22, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1
InChIKey: PYTILJIFLOKCPS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.32, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)C24CC5CC(CC(C5)C2)C4)C[S+]([O-])C3)cc1
InChIKey: GAOQHYRVHVSQBK-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 425.55, ALogP 3.8, HBA 5, HBD 1, PSA 79.21, QED 0.76
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: GVTAALHUYRYKKH-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 392.46, ALogP 3.57, HBA 5, HBD 0, PSA 62.99, QED 0.62
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: FKBRLNAVVOKALA-YBEGLDIGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.36, ALogP 4.99, HBA 6, HBD 0, PSA 98.28, QED 0.25
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccccc2C)C1
InChIKey: IJNGKRXGASMSBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.37, ALogP 2.77, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC1OC(Nc2cccc3ccccc23)C(O)C(O)C1O
InChIKey: RENWKKKXUKFSRO-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 289.33, ALogP 1.08, HBA 5, HBD 4, PSA 81.95, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1
InChIKey: WMNYXXJCLJKMKY-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 376.47, ALogP 3.51, HBA 5, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1
InChIKey: FIQIMEVUXZWGKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.32, HBA 6, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: BKAQMQMZEMUUFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.5, ALogP 3.35, HBA 4, HBD 2, PSA 91.65, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccccc1
InChIKey: GDFYWRDQXKENEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4F)n32)C1
InChIKey: CYIMNHOMJLHQMM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.59, ALogP 4.51, HBA 8, HBD 0, PSA 55.43, QED 0.36
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)c1cccnc1Cl
InChIKey: RLTKUAHANJNIMV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.57, ALogP 4.4, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCCSC(=O)Cl
InChIKey: FYOPSYJKEHWOBR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 138.62, ALogP 2.49, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc2ccccc12
InChIKey: YEQVAAACMIBHGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.57, HBA 4, HBD 1, PSA 30.71, QED 0.58
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccccn3)c(C)oc2cc1O
InChIKey: FJAZHJWLZLBNNC-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 295.34, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: OWCNMPULVFDBBD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.99, ALogP 3.79, HBA 8, HBD 1, PSA 105.9, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
InChIKey: SHGRGHLQVGBEBP-XDJHFCHBSA-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 398.42, ALogP 5.07, HBA 4, HBD 0, PSA 72.68, QED 0.34
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O
InChIKey: HSQGPMVTQYQJOZ-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 391.48, ALogP 1.17, HBA 8, HBD 2, PSA 110.32, QED 0.54
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIKey: CJGZSOHFBMSLKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)nn2Cc2ccc(F)cc2)c1
InChIKey: BAQCFBCUXWSHDA-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 339.37, ALogP 3.64, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC)cc2)cc1
InChIKey: KOHOUFIOPQRAFS-AWNIVKPZSA-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 336.39, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1
InChIKey: NUSAWMHEBBSACJ-JYRVWZFOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.41, ALogP 1.96, HBA 7, HBD 2, PSA 119.8, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1C
InChIKey: QMJZTMHVSISXFO-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 283.29, ALogP 3.2, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CC(=O)OC(C(=O)n1nc(C)cc1C)c1ccccc1
InChIKey: GKKGPRJMNBPPLA-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 272.3, ALogP 2.44, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)NC4CCCC4)cnc32)c1
InChIKey: NETDNHXWIWVFNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.4, ALogP 1.04, HBA 8, HBD 1, PSA 103.93, QED 0.72
Compound (SMILES): CCCCCCCCCCOC(=O)NC1CCS(=O)(=O)C1
InChIKey: DRWUDXYRAPUUFX-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 319.47, ALogP 3.04, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): CCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QLCKRDILCTWKFC-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.37, ALogP 0.84, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KEURXGXXXHDSIW-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 484.53, ALogP 3.43, HBA 8, HBD 4, PSA 150.42, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: QDRURSIMWUMCMJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 410.88, ALogP 2.69, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1
InChIKey: WLSBGALRPYKBND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.39, ALogP 1.86, HBA 6, HBD 1, PSA 118.85, QED 0.58
Compound (SMILES): CC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O
InChIKey: VPTKSNILIUZETI-QRYBPTEFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.36, ALogP 3.76, HBA 2, HBD 0, PSA 34.14, QED 0.61