lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1
InChIKey: VGYRPIDHIZEFMD-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.4, ALogP 3.5, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2)cc1
InChIKey: KYYMYUIAHXUHIT-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 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): C=C(CC1(C(C)NP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: WVQFQKSBVLZKGP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 5.78, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccncc1
InChIKey: MZTVUVXXOSTNDW-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 337.16, ALogP 2.8, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): C=CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: FFMKFIRZHWVPPY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.44, ALogP 4.88, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cn1nccc1C(=O)N1CCCC(C(=O)c2cccc3ccccc23)C1
InChIKey: NIHFSVWRCVHCNZ-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 347.42, ALogP 3.31, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ccccc2)o1
InChIKey: WDAABQTUGUWDEI-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 327.38, ALogP 4.96, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CCC1=NC(c2ccccc2OC)N(O)C1(C)C
InChIKey: QYNHGUMKAKHBQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.33, ALogP 3.03, HBA 4, HBD 1, PSA 45.06, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)Nn3cnnc3)c(=O)n(-c3ccccc3)c2C1
InChIKey: WBGKCXWUMUZCCE-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 377.4, ALogP 1.97, HBA 7, HBD 1, PSA 98.88, QED 0.75
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: YZVNDBMGEFVYRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.79, ALogP 4.61, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
InChIKey: RVEFLPWSRYGYOL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.33, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCCCc1nnc(S)n1Cc1ccccc1
InChIKey: PPWUMFUHHNNGPZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.37, ALogP 2.96, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1
InChIKey: LZHRZQSVVIZYCC-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 282.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1
InChIKey: LCPWUPFUSQGQTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.42, ALogP 3.04, HBA 6, HBD 1, PSA 90.54, QED 0.45
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1
InChIKey: OIMQYIQVDKKPOX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.24, ALogP 2.02, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc(OC)c1
InChIKey: HQZILLNAWFFWRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.55, ALogP 2.75, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1
InChIKey: WQBNHHQFZTZHSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.46, ALogP 4.6, HBA 5, HBD 1, PSA 63.82, QED 0.4
Compound (SMILES): Cc1cccc(C)c1OCCCn1ccnc1
InChIKey: MCCVPDUWEAWMEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.31, ALogP 2.97, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1sccc1C
InChIKey: VPJRKFLPOUBBEU-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.43, ALogP 3.32, HBA 5, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3cc(C)ccc3n2C)cc1
InChIKey: IGYOWVXRCYZHKS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.38, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: NCTMOYWCFMRUSS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.34, ALogP 3.42, HBA 8, HBD 0, PSA 111.83, QED 0.48
Compound (SMILES): O=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccccc1C(F)(F)F
InChIKey: OLZNDEABFPLWMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.39, ALogP 4.57, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)c(OC)c1
InChIKey: BNDYLXYZRQZZTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.51, ALogP 4.17, HBA 6, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): CC(C)N(Cc1cc2ccccc2nc1O)C(=O)C1CCCCC1
InChIKey: XHPZESBNJWINIK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 4.26, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): OC(Cn1ccc2ccccc21)c1ccccc1
InChIKey: IZJUVVVGVLACJG-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 237.3, ALogP 3.37, HBA 2, HBD 1, PSA 25.16, QED 0.74
Compound (SMILES): Cc1ccc(OCCCNCCO)c(Br)c1.O=C(O)C(=O)O
InChIKey: MHPSINLKUDWNCA-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 288.19, ALogP 2.11, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: KJUKQGITUIYQSM-ZWOKBUDYSA-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 349.47, ALogP 2.6, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc1
InChIKey: OKWCAMSIVVBAOV-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 395.53, ALogP 3.67, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C
InChIKey: GZENKSODFLBBHQ-ZXAVFOQFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(C)c2)CCCCC3)cc1
InChIKey: WPIIRNKFZGLQFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 5.77, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): c1nc2nc[nH]c(N3CCCC3)c-2n1
InChIKey: IQSRNEOAVVBNGN-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 189.22, ALogP 0.9, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): Cn1cnc(Sc2[nH]cnc3ncnc2-3)c1[N+](=O)[O-]
InChIKey: BMBCRDXNOOINCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.27, ALogP 1.1, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1cccs1.[Br-]
InChIKey: CYFXZQRHXBSHIJ-UHFFFAOYSA-M
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 327.4, ALogP 3.47, HBA 3, HBD 0, PSA 25.88, QED 0.53
Compound (SMILES): O=C(NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccccc1
InChIKey: CERQYMNRRUKJTL-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 383.45, ALogP 2.22, HBA 5, HBD 2, PSA 90.75, QED 0.57
Compound (SMILES): CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(N(C)C)cc1
InChIKey: ULQBWHVFRVJIHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.53, ALogP 3.21, HBA 5, HBD 1, PSA 82.08, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: GMXZVCNSGCOOFI-SOFGYWHQSA-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 478.95, ALogP 2.86, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AUKNEJNMYFXRPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.29, ALogP 1.68, HBA 5, HBD 2, PSA 110.57, QED 0.66
Compound (SMILES): COc1c2c(nc3ccccc13)O[C@H]([C@@](C)(O)CO)C2
InChIKey: NETGEQWGGLFVRL-WFASDCNBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.3, ALogP 1.29, HBA 5, HBD 2, PSA 71.81, QED 0.88
Compound (SMILES): COCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: ARSKZFQZCPEINY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 438.51, ALogP 2.31, HBA 8, HBD 1, PSA 106.52, QED 0.37
Compound (SMILES): CCn1c(COc2ccccc2C)nc2ccccc21
InChIKey: PYXXKPJBRAPHLX-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 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccccc3Cl)nn21
InChIKey: SSMCDPASTBVMHV-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 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1
InChIKey: AHNHRJXODLAYIN-RPKGUNMRSA-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 377.47, ALogP 3.79, HBA 5, HBD 1, PSA 73.81, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: OVKRHBNOCCTYSM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 4479 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.49, ALogP 4.27, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccc(Cl)cc2)S1(=O)=O
InChIKey: BQZLRWKSTNRVMB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.88, ALogP 4.01, HBA 4, HBD 2, PSA 69.97, QED 0.47
Compound (SMILES): CCCN1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIKey: IKYCSVZDDQVCRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.58, ALogP 1.04, HBA 6, HBD 2, PSA 86.68, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: QPFZPXOEZDJIPK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.31, ALogP 4.57, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): CCCN1CN=C(S)N(c2cc(C)ccc2C)C1
InChIKey: ZQJGHSRGBYJVOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.41, ALogP 3.04, HBA 3, HBD 1, PSA 18.84, QED 0.85
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O
InChIKey: WKQLCSGGVPLSRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.1, ALogP 3.06, HBA 3, HBD 1, PSA 69.12, QED 0.91
Compound (SMILES): Cc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1
InChIKey: JKCOJLVRIKNVLI-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 339.25, ALogP 4.34, HBA 5, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Br)o1
InChIKey: AAVMFXCTHZZIFE-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 330.16, ALogP 3.14, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)c1
InChIKey: MMKPVKCGCNPSQC-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 443.36, ALogP 5.77, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc1OC
InChIKey: KSBVQEPZDQFNNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.55, ALogP 4.73, HBA 4, HBD 2, PSA 42.85, QED 0.74
Compound (SMILES): O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: GRNGOLQUXHXXII-XQNSMLJCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.49, ALogP 4.44, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIKey: NOMAVLUXFHWGJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.42, ALogP 3.37, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): c1cncc(CSc2nnc3ccc(-c4ccco4)nn23)c1
InChIKey: XKAORSCBVZYBHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 3.07, HBA 7, HBD 0, PSA 69.11, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C(=O)OCC)c1C
InChIKey: CNUIPOWOXIYATL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.58, ALogP 3.38, HBA 8, HBD 2, PSA 131.11, QED 0.44
Compound (SMILES): CCCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIKey: WUYMJRPGFBPLHA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.37, ALogP 1.56, HBA 6, HBD 2, PSA 96.07, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: CUYNFUQCXAGXAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.59, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccccc21
InChIKey: BKBSRADQVWKQDO-QBFSEMIESA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 60741 nM (pChEMBL 4.21999979019165)
Descriptors: MW 351.48, ALogP 2.7, HBA 6, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCCCc1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1.Cl
InChIKey: AIJDOUMFCZTCAH-RSAXXLAASA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 26129 nM (pChEMBL 4.579999923706055)
Descriptors: MW 322.46, ALogP 0.72, HBA 6, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: UGAWXWRUMISQFK-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 328.37, ALogP 3.47, HBA 5, HBD 0, PSA 64.8, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: ASPVXBPYSIJFCR-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 366.37, ALogP 2.49, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): O=c1c2ccccc2cnn1CCOc1cccc(Br)c1
InChIKey: ACFMOVWWPZDIPG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.2, ALogP 3.24, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccccc2F)CC1
InChIKey: LPUJSKPSGLQOIE-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 307.33, ALogP 2.16, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1
InChIKey: CHVWMFCWTHYLOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 0.78, HBA 6, HBD 0, PSA 96.35, QED 0.58
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2n1
InChIKey: KPKJRTXIWDOMHN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.58, ALogP 2.56, HBA 9, HBD 3, PSA 109.13, QED 0.55
Compound (SMILES): CC(C)Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIKey: XOIPDNIAPFEDCC-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 371.47, ALogP 3, HBA 7, HBD 1, PSA 85.84, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1cc(Br)ccc1O)N2
InChIKey: DYUWRYKSRFWFCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.25, ALogP 4.61, HBA 4, HBD 2, PSA 50.08, QED 0.66
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIKey: CCYUYNFVZAAEDA-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 416.59, ALogP 3.15, HBA 5, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc3n(CC(C)C)c(=O)c4ccccc4n23)cc1
InChIKey: CEEKQKKPQZZONQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.43, ALogP 3.33, HBA 6, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): COc1cc(/C=C2/N=C(C3CCCCC3)OC2=O)cc(OC)c1OC
InChIKey: LPFQBTGIDGQDSG-NTEUORMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.4, ALogP 3.59, HBA 6, HBD 0, PSA 66.35, QED 0.6
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)c1
InChIKey: GEKWNOXUKLGEKB-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 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 91.33, QED 0.64
Compound (SMILES): Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: FZEGBDGITRHODT-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 456.52, ALogP 3.85, HBA 5, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: NOQNIIWJSWBYIG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 2, HBA 5, HBD 2, PSA 87.2, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccccc1
InChIKey: WDAXXYKTDXPPTP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.25, ALogP 1.85, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: JZPWTQMZUSYHQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.58, ALogP 2.7, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: RSCISTYLKUGTPE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 441.48, ALogP 3.33, HBA 6, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: HGIFXVGUKVCMGB-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 477.54, ALogP 3.86, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): OCc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIKey: MXCICYQSYBRVAM-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 350.24, ALogP 4.13, HBA 4, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: TTWZUKGCAWEDSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.51, ALogP 2.18, HBA 7, HBD 1, PSA 111.24, QED 0.66
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4OC)o3)c(=O)oc2cc1O
InChIKey: MZZKEXKIKDZDRE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.47, ALogP 5.35, HBA 7, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C)CC3)c2C)cc1
InChIKey: PUSKNGNFKHCXSN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.61, ALogP 2.37, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-OBGWFSINSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1
InChIKey: CRQAWYOOQLCODD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.98, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1ccccc1Cl
InChIKey: PMXPWKMZJBDEAP-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 311.84, ALogP 2.78, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCCCCC2)ccc1OCC#N
InChIKey: PEXXYLROEGIUAC-VQHVLOKHSA-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 372.42, ALogP 2.56, HBA 6, HBD 0, PSA 88.86, QED 0.54
Compound (SMILES): CCc1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FFRXGZVWUXIOFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.54, ALogP 4.61, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): CCOc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F
InChIKey: CGXDLKPVNZECQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.98, ALogP 4.68, HBA 4, HBD 1, PSA 75.71, QED 0.47