lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: KYAFFXZDEXPSNK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.29, ALogP 1.87, HBA 4, HBD 2, PSA 88.41, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O
InChIKey: XEUVJZJSYWTKAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 2.58, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1ccccc1
InChIKey: DQPDOERYCCIMKH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.27, ALogP 1.81, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1=O
InChIKey: YUHMSVOPTQQETN-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.35, ALogP 2.3, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1
InChIKey: LUZUAYAKZLCOCQ-BHHNFLQBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.29, ALogP 3.18, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIKey: VAAPDGVOQIGZBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 3.43, HBA 8, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)Cc2ccccc2)c1
InChIKey: ABIMWATYNIJAJC-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 299.4, ALogP 2.97, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)OC1COC(N2CCc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: FFSQKNAKTIJTOA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.39, ALogP 1.11, HBA 10, HBD 0, PSA 134.51, QED 0.29
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)c(O)c2)nc1O
InChIKey: MLSWHGPRFDEWHW-RQOWECAXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.22, ALogP 1.38, HBA 8, HBD 4, PSA 149.84, QED 0.38
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)n1
InChIKey: BHNYRQLFPYOKJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.86, ALogP 4.12, HBA 5, HBD 1, PSA 49.25, QED 0.85
Compound (SMILES): Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12
InChIKey: ROMHZZXNYAUBJG-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 290.39, ALogP 3, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Oc1ncnc2nc3n(c12)CCCCC3
InChIKey: WPTNSDZMHJZGJK-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 204.23, ALogP 1.26, HBA 5, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): Nc1ccccc1N/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: GXVDGLYHVXQMDR-WYMLVPIESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 2.53, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N
InChIKey: FMOYOCBGWVTVIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.73, ALogP 4.54, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: FOWHCHXNSAEJPW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 264.31, ALogP 1.37, HBA 6, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1
InChIKey: RZCKBHLCUSAVNG-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 352.46, ALogP 2.42, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)c1
InChIKey: TZFQELKUMHJTKA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.5, ALogP 3.86, HBA 6, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCC(C(=O)[O-])c1ccccc1.[Na+]
InChIKey: RHLFTMGPBSLHRS-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 164.2, ALogP 2.26, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2Cl)ccc1F
InChIKey: PGFLKHLIINEAMD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.96, ALogP 5.08, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: CVSVBTMIMNEFEC-MOMDTQCHSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.61, ALogP 4.53, HBA 7, HBD 1, PSA 80.7, QED 0.47
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LEBYYVQZJKOMHS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.29, ALogP 0.72, HBA 3, HBD 0, PSA 57, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIKey: OQGVXBMTGWLGKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 2.77, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CKEVQJNBTZDXDZ-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 325.37, ALogP 1.77, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FQIMBGAHNJTRIQ-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 289.4, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCn1c(C(=O)c2ccccc2OC)nc2ccccc21
InChIKey: GZILTSRYGZBDPB-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 294.35, ALogP 3.69, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1
InChIKey: ANWJYCOVBYEGBX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.56, ALogP 3.62, HBA 7, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1
InChIKey: JPHCUGFGYTZMTH-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 360.21, ALogP 4.41, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JGLAMLYYRXHDLM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.42, ALogP 1.03, HBA 5, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c(C(=O)Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIKey: RZRMXLQBLQEQNM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.4, ALogP 2.85, HBA 8, HBD 2, PSA 137.62, QED 0.44
Compound (SMILES): CC1CCCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)C1
InChIKey: OYWDKKRYPQSBNX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.59, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCOc1ccc(CN(CCCl)CCCl)cc1C(=O)OC.Cl
InChIKey: HOESZQXBVYPVAM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.24, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cccn2c(N)c(-c3ccccc3)nc12
InChIKey: LJOFRAMALMJSSL-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 223.28, ALogP 2.89, HBA 3, HBD 1, PSA 43.32, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)c1
InChIKey: UPSHBVYIJAARLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.53, ALogP 4.59, HBA 6, HBD 2, PSA 93.09, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1
InChIKey: DLVXHJDAYIWGOS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.41, ALogP 5.07, HBA 7, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c1
InChIKey: DEVQWPKNNDIRPZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.46, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
InChIKey: RGEYMOFHGZMQHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1cccnc1
InChIKey: NIEKGVVKLQOETF-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 257.25, ALogP 2.12, HBA 5, HBD 0, PSA 65.49, QED 0.48
Compound (SMILES): CCC(=O)Nc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: DYBQITVHPHGELY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.46, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: HLGLAIDDCAVCRO-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 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: FGXXULJQYAWSNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.45, ALogP 3.03, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1
InChIKey: AFLCDAMJALWUAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.47, ALogP 5.09, HBA 5, HBD 2, PSA 89.16, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)c2)on1
InChIKey: RBYQLIMJHILDLF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.57, ALogP 4.29, HBA 5, HBD 1, PSA 75.44, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCSCc2ccccc2Cl)c1
InChIKey: KIOYRNJPERUQDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.86, ALogP 4.01, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2ccncc2)cc1
InChIKey: YNHJLACDTQIFOT-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 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2cnc(O)nc2O)ccc1[N+](=O)[O-]
InChIKey: UFFGDKGPWIPDDI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 290.24, ALogP 1.36, HBA 7, HBD 3, PSA 138.48, QED 0.57
Compound (SMILES): CN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: RFOHULBKLUMYCL-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 315.49, ALogP 2.32, HBA 4, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCCCCN2CCNCC2)c1C.O=C(O)C(=O)O
InChIKey: YUAOGQDBAQXNQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.42, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: WPHDYUBGDWPYSY-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 408.55, ALogP 3.41, HBA 5, HBD 1, PSA 59.27, QED 0.66
Compound (SMILES): Oc1ccc(C[C@@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QJGNPINIOGAPKM-GOSISDBHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.41, ALogP 4.49, HBA 3, HBD 2, PSA 35.5, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: ZIEPMBCHPZPOPX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.38, ALogP 2.87, HBA 5, HBD 3, PSA 104.21, QED 0.66
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCC(N(C)C)C3)nc(C)nc21
InChIKey: QUDPCPXEKIQZTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: AEUQKCSMZNWZGZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.32, ALogP 2.78, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIKey: XQRDGJGCAWNDEA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.45, ALogP 3.06, HBA 6, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): Cc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1
InChIKey: WUASPLVLCIJDLS-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 316.4, ALogP 3.34, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): COC(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1
InChIKey: IYRKFFBTFOXICO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.43, ALogP 3.04, HBA 8, HBD 0, PSA 75.47, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1
InChIKey: PTEHINZKKXGQHR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC
InChIKey: UWMWBBHMRHYRCQ-WJDWOHSUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.52, ALogP 3.24, HBA 8, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIKey: HCTJYQZQWJOKCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.4, ALogP 2.82, HBA 6, HBD 1, PSA 106.53, QED 0.74
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(F)c2)nc2ccncc21
InChIKey: FZXYTJNNNPRAHE-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 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C)cc3)n2)c1
InChIKey: NPQKNPDUKJCQPQ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.48, ALogP 3.42, HBA 5, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): Cc1cccn2c(=O)nc(SCC(=O)NCc3ccco3)nc12
InChIKey: OJAUMSIUTCKEQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 330.37, ALogP 1.4, HBA 7, HBD 1, PSA 89.5, QED 0.71
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIKey: OAWULUMDYNIAHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.48, ALogP 4.46, HBA 1, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(Br)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIKey: AYNUVXUCIJBVTQ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.38, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(c3ccccn3)CC2)c(C)c1
InChIKey: YGKCKCPMYRDCTH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 326.47, ALogP 3.44, HBA 3, HBD 1, PSA 31.73, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2
InChIKey: INFYIXMTPWJFSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.6, ALogP 4.19, HBA 7, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: MSNPKCCQSAJQOT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.33, ALogP 2.56, HBA 3, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1
InChIKey: YNPAYCXHGKGKPY-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 244.34, ALogP 3.43, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): O=c1c(O)cc(Cl)nn1-c1ccccc1
InChIKey: LPYTZEAWTIZMCM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 222.63, ALogP 1.59, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCOc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1
InChIKey: TYKCJBIJUVVJIL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7767 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.22, ALogP 4.23, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OCC(=O)N1CCOCC1
InChIKey: VOABIBLVLOIYLF-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 420.49, ALogP 1.99, HBA 8, HBD 1, PSA 102.88, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: BCTGPMSUDBJAPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 3.73, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): CC1CN(C(S)=Nc2ccc(Br)cc2)CC(C)O1
InChIKey: NDYIPVJVZMTHNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.26, ALogP 3.48, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1O
InChIKey: XJNJSMFDPMPPPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2
InChIKey: JJGHVQNGNRZIMN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 4.5, HBA 4, HBD 1, PSA 61.03, QED 0.49
Compound (SMILES): O=C(CSC1c2ccccc2C(=O)N1c1ccccc1)N1CCOCC1
InChIKey: NQDYAHNYMOQKOX-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 368.46, ALogP 2.94, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2oc1=O
InChIKey: AIAOTAFSXSSCRY-CMDGGOBGSA-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 367.31, ALogP 3.27, HBA 7, HBD 0, PSA 108.88, QED 0.22
Compound (SMILES): CCCn1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIKey: QNTVBPCHXNHXCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 3.2, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIKey: CFPOKRPHFYVLTK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.32, ALogP 2.53, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)c1
InChIKey: PAAJMTDERDYBJK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.43, ALogP 3.58, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C(C)S)cc1
InChIKey: BZIPYCHSMSIFGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.29, ALogP 2.25, HBA 2, HBD 2, PSA 29.1, QED 0.7
Compound (SMILES): CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: IFTQTIBCRQQXMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.59, ALogP 5.56, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1OC
InChIKey: XDKSAEKTSKBEPX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 3.88, HBA 6, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): CCOc1ccc(Sc2cc(C(=O)NC(C)CC)c3ccccc3n2)cc1
InChIKey: CJPKSLOZGUZRPD-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.51, ALogP 5.31, HBA 4, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: QTRFAFSSCUYBMG-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 483.64, ALogP 4.46, HBA 8, HBD 0, PSA 77.7, QED 0.64
Compound (SMILES): CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1
InChIKey: YDBIMJHLOYVWHA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.64, ALogP 1.99, HBA 8, HBD 0, PSA 117.86, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N3CCCCCC3)s2)cc1
InChIKey: LBUIUFRTTNVJNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 3.57, HBA 6, HBD 2, PSA 79.38, QED 0.88