lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIKey: IUHUZOGHNWENMW-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 365.43, ALogP 2.15, HBA 5, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O
InChIKey: KKBJVNCSGLJPDR-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 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): COc1ccc(-c2csc3ncnc(Oc4cccc(NC(C)=O)c4)c23)cc1
InChIKey: XYBWIUKCLRFISN-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 391.45, ALogP 5.12, HBA 6, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): O.O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1
InChIKey: CQYPGSKIFJFVDQ-GRASFCLQSA-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): COc1cccc(COc2ccc3ccc(=O)oc3c2)c1
InChIKey: JTXXBKWZLWHUNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 3.38, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COn1c(-c2ccccc2)nc2c1CCc1nonc1-2
InChIKey: DMZNGLKPGAVSMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.28, ALogP 1.76, HBA 6, HBD 0, PSA 65.97, QED 0.71
Compound (SMILES): O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1ccccc1F
InChIKey: GJFREZWVSJLGBX-ZROIWOOFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.34, ALogP 3.46, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1ccccc1OC)C(F)(F)F
InChIKey: FPAZHQWLIJZGDT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.25, ALogP 1.49, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Nc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1
InChIKey: BHFDWNPBBHUBJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.81, ALogP 0.85, HBA 7, HBD 4, PSA 136.02, QED 0.36
Compound (SMILES): CC1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C#N)C1
InChIKey: NUFRDMHVCRRJSZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.52, ALogP 2.73, HBA 6, HBD 1, PSA 89.58, QED 0.83
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccco1
InChIKey: OXFBYHHYNPLBGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 4.05, HBA 5, HBD 2, PSA 88.5, QED 0.56
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)ccc3nc2O)cc1
InChIKey: QHVSJCRJTAEBDZ-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 428.51, ALogP 3.02, HBA 6, HBD 2, PSA 107.8, QED 0.53
Compound (SMILES): NN=C(S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FRBHHJODOZXCAS-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 314.44, ALogP 1.43, HBA 4, HBD 3, PSA 87.79, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1
InChIKey: GWXLIVCSUBAVBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.36, ALogP 0.44, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCc1cccnc1
InChIKey: YOEIRJNVSPWCAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 3.85, HBA 5, HBD 2, PSA 97.16, QED 0.52
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(O)c3c(n2)CCCC3)c(C)c1
InChIKey: DZIKJVDXVZRTIT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.39, ALogP 2.74, HBA 4, HBD 3, PSA 96.42, QED 0.59
Compound (SMILES): CC1CCc2sc(C(=O)N=Nc3c(O)[nH]c4ccccc34)cc2C1
InChIKey: IDTLLEGPJGIDAJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 4.98, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): CP(=O)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIKey: FMDMRCJQMYRNNG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 5.78, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)o1
InChIKey: OYCOYVPGAXAPLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 4.43, HBA 6, HBD 0, PSA 70.15, QED 0.47
Compound (SMILES): COc1cccc(Nc2ccc(Nc3cccc(OC)c3)nn2)c1
InChIKey: CKYGFTRLSWBXNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): C=CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nnc1-c1ccccc1
InChIKey: VDOXPRHKVBIBON-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.52, ALogP 4.14, HBA 9, HBD 2, PSA 114.02, QED 0.33
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl
InChIKey: PEMFJPKNRUCSFH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.72, ALogP 4.22, HBA 3, HBD 3, PSA 66.63, QED 0.23
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)([O-])O)[C@H]3O)[C@@H](O)[C@H]2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WSAHLLBISA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): CCC1(C)Cc2c(sc3nc(S)nc(S)c23)CO1
InChIKey: HNPNHWDLKLBDBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.46, ALogP 3.51, HBA 6, HBD 2, PSA 35.01, QED 0.48
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: RBAXESXBYBTGHH-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 374.84, ALogP 3.79, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CC)c3ccccc23)sc2c1CCC2
InChIKey: YDFNCFOSBYVSPV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.58, ALogP 5.12, HBA 6, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(C)C
InChIKey: REROIBZIPDUMTP-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 210.23, ALogP 2.42, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): C=CC[n+]1c(C)csc1Nc1cccc(Br)c1.[Br-]
InChIKey: IWPJXGRZLJPPRZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 310.24, ALogP 4.04, HBA 2, HBD 1, PSA 15.91, QED 0.67
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: SNGCJYDWHJXFFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.38, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12
InChIKey: RZYGKMYPCPBPGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 3.42, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN(C)C
InChIKey: GIQZKILDGPDKKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 1.84, HBA 4, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)c1ccccc1
InChIKey: MQXSXTRWQVPFQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 2.5, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C(=O)O)c1
InChIKey: GVTUQMUKTOYUOX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.32, ALogP 1.3, HBA 6, HBD 2, PSA 120.71, QED 0.64
Compound (SMILES): Cc1cccc2cc(CNCc3ccccc3)c(Cl)nc12
InChIKey: KSBROIBBHDEIFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.8, ALogP 4.49, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1c1ccccc1
InChIKey: UOKGJHDMNLFHTN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.47, ALogP 3.31, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1
InChIKey: GTCFTMNUYCTTNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.35, ALogP 0.52, HBA 7, HBD 0, PSA 105.84, QED 0.73
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIKey: KPDVYBBXMCEMRX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.9, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)cc3)C2)cc1
InChIKey: PVAFMKDKWQMBLH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.86, ALogP 4, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): Cc1nn2c(NCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: HARBGVJRGOLCBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 3.56, HBA 5, HBD 1, PSA 45.46, QED 0.76
Compound (SMILES): Cc1nc2ccccc2nc1CSc1nncs1
InChIKey: ZLLQNOJYOFJDIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.08, HBA 6, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC
InChIKey: AYOAFHISXLNZCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.42, ALogP 4.06, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(OC)c1
InChIKey: HEPGIRTXZLMETG-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 289.29, ALogP 1.85, HBA 5, HBD 2, PSA 93.31, QED 0.82
Compound (SMILES): CCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc2cc(C)ccc21
InChIKey: ZVAWQXGMEWIPIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 3.93, HBA 5, HBD 1, PSA 61.72, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: MNUPCOXKLMPDSK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.37, ALogP 2.65, HBA 6, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): Cc1cccc(COC(=O)C(Cc2ccccc2)NC(N)=O)c1
InChIKey: IZRJICTYOAJYES-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 2.32, HBA 3, HBD 2, PSA 81.42, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccco4)n3)c(OC)n2)cc1
InChIKey: CGRRGMGMIIYDOH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.35, ALogP 4.08, HBA 7, HBD 0, PSA 83.41, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: OHMNTAORPLBUNK-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 428.96, ALogP 2.42, HBA 5, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CC3(CC(=O)O)CCCC3)ccc12
InChIKey: FKJULBQDFDWHLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 3.47, HBA 4, HBD 2, PSA 96.61, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCn2c(nc3ccccc32)C1
InChIKey: XYRPOHIVUQFLTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.28, ALogP 3, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOc1ncccc1C(=O)OCc1c(Cl)cccc1Cl
InChIKey: NQYGLFPGPCTHFG-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 326.18, ALogP 4.14, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2C(C)C(=O)Nc1ccccc1F
InChIKey: OZPNDLILRVGMRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.34, ALogP 3.4, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1
InChIKey: DZDJYXVWUQQVTD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.56, ALogP 4.5, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(SCC(=O)N(C)c3ccccc3)nc3ccccc32)c1
InChIKey: VATJKIKJYVYWBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.53, ALogP 4.85, HBA 5, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
InChIKey: MPCXMZAALKWHSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.38, ALogP 4.68, HBA 4, HBD 0, PSA 34.2, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIKey: SOOTYNXHYFRPCQ-MHWRWJLKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.38, ALogP 3.12, HBA 6, HBD 3, PSA 127.1, QED 0.52
Compound (SMILES): O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1
InChIKey: GGRMGYJJBCRHKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.61, ALogP 5.26, HBA 3, HBD 2, PSA 68.96, QED 0.37
Compound (SMILES): CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1
InChIKey: IJOXQYMHECQMQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.26, ALogP 1.53, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CCCNC(=O)C(=O)NCCC1=CCCCC1
InChIKey: IMGOQHSCBAKOHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 238.33, ALogP 1.52, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)NC3CCCCCC3)C(=O)CC2)cc1
InChIKey: FRABMLMTHLPHSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.51, ALogP 3.8, HBA 3, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): Cc1ccc2nc(COc3ccccc3NC(=O)C(C)(C)C)cc(=O)n2c1
InChIKey: QPZZWVYHIKNASN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.43, ALogP 3.57, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CC(NC(=O)c1cnccn1)c1ccc(S(N)(=O)=O)cc1
InChIKey: DQHYEBMDCUTQAQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.35, ALogP 0.61, HBA 5, HBD 2, PSA 115.04, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(CSCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2)cc1OC
InChIKey: CSJUMXDRTSHEAO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.52, ALogP 3.65, HBA 10, HBD 1, PSA 114.17, QED 0.44
Compound (SMILES): O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: SHRPNTGONKJPEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.98, ALogP 3.18, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1
InChIKey: IRCARNCHRGIKND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.96, ALogP 3.47, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cc1cc(C)c2nc(N)sc2c1
InChIKey: JJNKKYPHNWIYFW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): O=C(Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FFIJENGMWVXXJI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.32, ALogP 5.14, HBA 4, HBD 1, PSA 63.24, QED 0.65
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccccc4[N+](=O)[O-])c3nc2c1
InChIKey: VHVJCLWOXHRPDC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.33, ALogP 2.77, HBA 8, HBD 1, PSA 126.17, QED 0.44
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NNS(=O)(=O)c3ccc4ccccc4c3)c2)n1
InChIKey: MGGRLTZQWBSYNP-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.46, ALogP 2.35, HBA 6, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])n1
InChIKey: APESWABQNBTCIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.3, ALogP 1.85, HBA 6, HBD 2, PSA 123.46, QED 0.42
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1
InChIKey: BASBQIGGWCBWLL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.17, ALogP 2.84, HBA 5, HBD 2, PSA 84.3, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O
InChIKey: MTPYENPPPHZQOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.53, ALogP 2.86, HBA 6, HBD 0, PSA 85.68, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
InChIKey: TYKAAFSIYGTIHI-SFHVURJKSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.39, ALogP 3.4, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NC1CCCCC1
InChIKey: CYDUKSXULKYLNO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.57, ALogP 4.56, HBA 5, HBD 1, PSA 74.13, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)CCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: LBNVITASSFRCBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.5, ALogP 2.86, HBA 4, HBD 2, PSA 53.93, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1
InChIKey: RRYOTMABJUOTHE-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 474.54, ALogP 1.89, HBA 7, HBD 0, PSA 113.3, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(CC)C2.Cl
InChIKey: BFENUBFGBODMPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 3.48, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2c[nH]nc2n1
InChIKey: ICTNHRPJURPHJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.34, ALogP 1.02, HBA 6, HBD 2, PSA 95, QED 0.63
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccccc2)c2ccccn2)o1
InChIKey: JYSAEUGQSCPGTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.34, ALogP 3.83, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: RBFCHDVJIVPNKK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.3, ALogP 3.84, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nnc2-c2ccncc2)cc1C
InChIKey: GUZVJPYXNMAYHA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.56, ALogP 5.6, HBA 8, HBD 0, PSA 82.52, QED 0.31
Compound (SMILES): CCc1ccccc1NC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIKey: NNCDXHHZQXBSPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.81, ALogP 4.26, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): CN1N=C(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)CCC1=O
InChIKey: ZZUMLXNMTABWPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.49, ALogP 1.55, HBA 5, HBD 0, PSA 59.46, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C3CCCCC3)o2)cc1
InChIKey: RAXCFURYTUDIKH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.48, ALogP 4.44, HBA 6, HBD 1, PSA 85.09, QED 0.6
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)NCc1ccccc1
InChIKey: LSKBRULLQLQHQL-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 455.51, ALogP 3.74, HBA 4, HBD 3, PSA 96.53, QED 0.48
Compound (SMILES): COCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: QWZXDUZFUJTDIE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.33, ALogP 2.73, HBA 5, HBD 1, PSA 62.35, QED 0.75
Compound (SMILES): CCC(=O)N(CCc1ccccc1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: LBHIADOTBQKYAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 3.65, HBA 5, HBD 1, PSA 71.89, QED 0.71
Compound (SMILES): CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ODSRMUXYEQYKON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.53, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.61