lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C(S)=NC2CCCCC2)cc1
InChIKey: BYHWNLONXJIXCV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.42, ALogP 3.76, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): CCC(C)(NC(=O)c1ccc(O)nc1)C(=O)NC1CCCC1
InChIKey: GYOWIBCWJNGXIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 1.74, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3
InChIKey: LSYCPDPYLMAFEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.51, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)s1
InChIKey: RVQZGKWNOKRIPS-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 429.98, ALogP 4.13, HBA 6, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc(OC)c1OC
InChIKey: FHZULVPZEUCLDY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 3.6, HBA 5, HBD 3, PSA 97.92, QED 0.66
Compound (SMILES): Cc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)c2c1
InChIKey: PMXFZBONQCTPOC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.58, ALogP 4.62, HBA 4, HBD 0, PSA 67.59, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CROZHPCVDVVILK-RQFJBILSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.64, ALogP 4.31, HBA 5, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(OC)cc1OC
InChIKey: VOGDBGVMOLOYLY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 209.24, ALogP 2.05, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: ZUWITVUSFLJSLM-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 494.95, ALogP 3.69, HBA 9, HBD 0, PSA 100.33, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1
InChIKey: GNKJGDXRVKYXEZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.13, ALogP 1.23, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: JYIYODBZPFADMC-RMKNXTFCSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.36, ALogP 2.58, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: FIWXBLGMSNOFOO-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 271.32, ALogP 2.8, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1
InChIKey: VUMWILIVMLSSBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.38, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCCCC2)cc1OC
InChIKey: IVAFIHXRSKJQPF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.43, ALogP 3.71, HBA 6, HBD 1, PSA 60.39, QED 0.86
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIKey: BBQPVCOPUSTFPN-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 350.32, ALogP 2.56, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2
InChIKey: APSCBHPLIJURCC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.35, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: FDWUFEOTUJQSFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.87, ALogP 3.51, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)sc2c1CCCC2
InChIKey: OPNMUCMNGIQRPP-LFIBNONCSA-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 455.54, ALogP 3.3, HBA 7, HBD 1, PSA 97.71, QED 0.43
Compound (SMILES): CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: UVXVHAONKZMETH-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 285.39, ALogP 2.79, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZOTKPMMFQUYABS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.45, ALogP 3.32, HBA 5, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2-c2ccc(Br)cc2)c1
InChIKey: QFCJBUCOMWUKLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.22, ALogP 3.89, HBA 6, HBD 1, PSA 73.85, QED 0.43
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CC(C)OC(C)C2)c1
InChIKey: ZBTQNFDZBZMMIU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.45, ALogP 3.77, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1
InChIKey: QIKABAMNVDMLJH-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 497.78, ALogP 4.95, HBA 9, HBD 0, PSA 84.87, QED 0.33
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)cc1
InChIKey: PJNKDAAJDXJGSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.39, ALogP 2.76, HBA 6, HBD 1, PSA 90.66, QED 0.77
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIKey: WVRRFCXQNRRNBM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.51, ALogP 3.2, HBA 5, HBD 1, PSA 77.1, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QGAFOOGEFTVOMD-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 356.56, ALogP 3.66, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1
InChIKey: MXQRUEWUJSNFCX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.7, ALogP 3.38, HBA 5, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1
InChIKey: ZQPCHBOEODFGDI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.44, ALogP 4.36, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: VFFMFJNKRJZKTK-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 433.43, ALogP 2.43, HBA 6, HBD 0, PSA 62.85, QED 0.63
Compound (SMILES): Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2cnccn2)CC1
InChIKey: JCAIXRKQWLQDJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.39, ALogP 3.04, HBA 6, HBD 0, PSA 58.29, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)C2CC2)ncc1NC(=O)c1ccccn1
InChIKey: IEFYVGVBYLBQRQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)CC(=O)N1
InChIKey: IOJRYLWVTGSZRJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.41, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)c(C)c1C
InChIKey: ZMMCJCROBOCIDX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.43, ALogP 2.92, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2cccs2)o1
InChIKey: XPYVWYAWLPTJQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.63, ALogP 4.27, HBA 6, HBD 2, PSA 91.65, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIKey: CLIYUSAPTJSCRM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.7, ALogP 4.15, HBA 3, HBD 3, PSA 91.42, QED 0.52
Compound (SMILES): COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1
InChIKey: NFMKREPJGLMOTR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 3.44, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(N=C(S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: REKZREGUTSIEOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.69, ALogP 2.94, HBA 5, HBD 3, PSA 105.86, QED 0.13
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCc3cc(C)ccc3C)c3ccccc32)cc1
InChIKey: MCJAMWVIGKSOGN-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 444.6, ALogP 5.99, HBA 4, HBD 1, PSA 43.26, QED 0.34
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: IASQHNJMYXPWGR-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 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3csc4ccccc4c3=O)CC2)cc1
InChIKey: SQCWWUMBHXTTRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 3.6, HBA 5, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CCCC(CCC)C(=O)NNc1cc(O)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: ZGTXXTZWJCUZSG-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 363.42, ALogP 1, HBA 8, HBD 3, PSA 118.25, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)csc2=S)cc1
InChIKey: GKHYAVHPLQCNNM-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 237.35, ALogP 3.59, HBA 4, HBD 0, PSA 14.16, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)oc1ccccc12
InChIKey: ITALBTXXQKRHDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.52, ALogP 3.41, HBA 6, HBD 1, PSA 78.68, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIKey: SCBCHAMADMBIGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.54, ALogP 6.85, HBA 3, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CC(C)OC(C)C1
InChIKey: FVIXYPNVMLVPNF-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 300.36, ALogP 2.9, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): O=C(O)c1cccc2cccc(-c3cccc4cccc(C(=O)O)c34)c12
InChIKey: XGDAODQNSVFBGM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.35, ALogP 5.06, HBA 2, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1
InChIKey: DTGBWSFIOZZYCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.86, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/CN(CC(C)O)CC(C)O
InChIKey: RZZINQFSDGIYIW-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.43, ALogP 2.74, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: NNVOHZSKBIDBFM-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 374.47, ALogP 1.02, HBA 5, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C)cc1
InChIKey: YICAMJWHIUMFDI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 149.19, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2cccc(OC)c2)sc2c1CCC2
InChIKey: GVHYICNIQUJBAX-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 381.48, ALogP 3.22, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: OOUQFJJUJVRKSR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.58, ALogP 5.99, HBA 7, HBD 1, PSA 90.49, QED 0.48
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc21
InChIKey: WOYXKJJKMBWEIE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.56, ALogP 4.78, HBA 4, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIKey: JPBWZMPWIYIXCV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.37, ALogP -0.24, HBA 8, HBD 1, PSA 100.15, QED 0.68
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N
InChIKey: BWSIVMVSKXLDLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.23, ALogP 1.7, HBA 4, HBD 4, PSA 93.17, QED 0.29
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIKey: ICAVFGNNONZNJW-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 467.57, ALogP 0.72, HBA 9, HBD 1, PSA 129.64, QED 0.56
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NCCc1ccc(OC)c(OC)c1)C2=O
InChIKey: CCBYTZMSJXOZCI-IZZNHLLZSA-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 545.51, ALogP 5.39, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O
InChIKey: RYNCBJQCAPVYLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 1.58, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCO)C1c1ccccc1
InChIKey: LUWSFMQKSQKYTF-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 261.28, ALogP 0.96, HBA 4, HBD 2, PSA 77.84, QED 0.85
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: CISYBIDQEZDFMJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.85, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1nn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c(C)c1Cl
InChIKey: FVZXUUXGYWHMIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.74, ALogP 4.76, HBA 4, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): CC(C)c1nc(S)c2ccccc2n1
InChIKey: JQFZNBGEAOFSEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 204.3, ALogP 3.04, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C2Nc3c(C)cc(C)cc3C3C=CCC32)cc1
InChIKey: XXPNVELGKOEDDE-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 333.43, ALogP 4.92, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/c2cccs2)N(C)C1=S
InChIKey: KZIGQBWZVVVPPZ-CLFYSBASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.36, ALogP 2.17, HBA 3, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HWWWKKHTQDEVPH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.58, ALogP 4.74, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIKey: YYPZROTVEZQVQG-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 273.25, ALogP 2.25, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: UNMBATLIHFYRCH-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 512.56, ALogP 3.36, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): Br.CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: MNMGNPZLUMHSKK-VZBADCDJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: NZUFCSRJCQLNKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.56, ALogP 2.5, HBA 6, HBD 0, PSA 84.74, QED 0.7
Compound (SMILES): S=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1
InChIKey: BREACPWXLAMJQV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.99, ALogP 4.95, HBA 2, HBD 2, PSA 27.3, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1
InChIKey: SDHAFTNCSSGWAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.86, ALogP 3.44, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2ccc(F)cc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: DSIAOSHOVXSHMQ-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 373.38, ALogP 5.16, HBA 3, HBD 1, PSA 59.31, QED 0.5
Compound (SMILES): Cn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccncc1
InChIKey: CWLNOUXBYVABQW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.84, ALogP 3.7, HBA 6, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O
InChIKey: SINOBKFPSJNFGV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.38, ALogP 4.61, HBA 5, HBD 0, PSA 65.1, QED 0.27
Compound (SMILES): COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc(OC)c1
InChIKey: MWMWGPNCSZBYHI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.52, ALogP 3.45, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NUMGUMBLMUQEKK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.34, ALogP 3.35, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(F)c(F)c1
InChIKey: GVBXRAKCHUOZPT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5580 nM (pChEMBL 5.252999782562256)
Descriptors: MW 348.74, ALogP 4.83, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(Cl)cc1
InChIKey: NVILNTRRKFXCQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.87, ALogP 2.37, HBA 10, HBD 2, PSA 123.25, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC
InChIKey: ZKCHZVWMIYOBRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.38, ALogP 1.93, HBA 7, HBD 1, PSA 114.61, QED 0.87
Compound (SMILES): CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21
InChIKey: FQPPMRJSCVJZGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 2.35, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1
InChIKey: CHOJVHNBAOPCKG-KAMYIIQDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 403.92, ALogP 3.97, HBA 5, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1
InChIKey: HWQXSFIHOFYVQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 2.91, HBA 5, HBD 1, PSA 65.9, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1ccc(O)cc1O)c1ccc(-c2ccccc2)cc1
InChIKey: KSWRHZXBVDWSCY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.84, HBA 4, HBD 4, PSA 98.66, QED 0.55
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-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 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: CEOCFEDVQRWVAI-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 280.33, ALogP 2.91, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): O=C(O)c1cccnc1SCc1cccc(Cl)c1
InChIKey: ONBMZOJNFAGKFT-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 279.75, ALogP 3.73, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1
InChIKey: SSQYPVGZCVNYTM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.47, ALogP 1.52, HBA 6, HBD 2, PSA 108.05, QED 0.85
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: ZWUGFELSWRXVTP-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 384.46, ALogP 3.37, HBA 6, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCc1ccccc1Cl
InChIKey: MEZPUGFJGWXFOF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.91, ALogP 3.75, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1
InChIKey: FVVJAFPJUZWHHW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.44, ALogP 4.62, HBA 4, HBD 0, PSA 58.45, QED 0.52
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: GLTFAVCRNQTYKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.54, ALogP 4.97, HBA 8, HBD 0, PSA 79.38, QED 0.28