lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1)c1cccs1
InChIKey: PWTGIJPJCGHWIT-QBFSEMIESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.38, ALogP 2.73, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1ccc(Oc2nnnn2-c2ccccc2)cc1
InChIKey: SUTBEHZLUBNRES-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.28, ALogP 2.46, HBA 6, HBD 0, PSA 62.06, QED 0.73
Compound (SMILES): O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: AWRCFPCUTJOIKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.58, ALogP 4.31, HBA 4, HBD 2, PSA 84.27, QED 0.63
Compound (SMILES): Cc1n[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2
InChIKey: MMQUVWFVRTWNKN-LBPRGKRZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 297.27, ALogP 1.84, HBA 6, HBD 2, PSA 130.86, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VTRLQKGWRUUERL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 351.45, ALogP 2.57, HBA 5, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CC1CCc2c(nc3ncnn3c2N2CC(C)OC(C)C2)C1
InChIKey: JGXWJZGRCQFLOC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 0, PSA 55.55, QED 0.8
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccccc3N3CCOCC3)coc2c1
InChIKey: UQVHNOCFETVMNJ-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 366.42, ALogP 3.46, HBA 5, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O
InChIKey: SYLHLVPCPCCUGP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 29032 nM (pChEMBL 4.539999961853027)
Descriptors: MW 486.49, ALogP 1.01, HBA 9, HBD 2, PSA 137.09, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1
InChIKey: WRNIDJZLBIOAEN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  66970 nM (pChEMBL 4.173999786376953)
Descriptors: MW 374.47, ALogP 1.97, HBA 5, HBD 1, PSA 82.08, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)c(C)c1
InChIKey: IMBQKRMWAUAGDC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.46, ALogP 4.26, HBA 4, HBD 1, PSA 55.62, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3)c3ccccc3n2)cc1
InChIKey: YFQKUEUVZHCQSQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 5.44, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2cccc(C)c2)cc1OC
InChIKey: RVCRWQHRDAZQDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.49, ALogP 4.77, HBA 3, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1
InChIKey: NGOOQJWHTUDSGT-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 341.81, ALogP 2.49, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1ccc(CCN=C(S)NCCc2c[nH]c3ccccc23)cc1
InChIKey: NZPJCBWBZFOEEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.49, ALogP 3.84, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)COc1ccccc1)c1nnnn12
InChIKey: DJYCSZBSFTYFEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.46, ALogP 3.79, HBA 7, HBD 0, PSA 85.76, QED 0.39
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: VESHKJRJEWDPLQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: WUSIUIAVNIUMGR-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 481.58, ALogP 1.41, HBA 8, HBD 0, PSA 104.53, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12
InChIKey: HHVJOCNDEBRJFJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 272.22, ALogP 2.58, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: PDUWSHZAWJVOTQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.48, ALogP 3.09, HBA 8, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: HMWAOFZJSQADRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.94, ALogP 5.82, HBA 3, HBD 2, PSA 54.26, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)cc1
InChIKey: OPXYDJFEXMMUFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.56, ALogP 4.86, HBA 6, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): Cc1ccccc1N=C(S)NC1CC2CCC(C1)N2Cc1ccco1
InChIKey: FRBYBRWFILVMSI-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 355.51, ALogP 4.29, HBA 3, HBD 2, PSA 40.77, QED 0.49
Compound (SMILES): Nc1cccc(N)c1
InChIKey: WZCQRUWWHSTZEM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1
InChIKey: LHIUGLBENAPLCU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.47, ALogP 3.55, HBA 5, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4N)c3C2)cc1
InChIKey: XTMMJZBCZOJBNM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 564.62, ALogP 6.04, HBA 9, HBD 1, PSA 130.35, QED 0.15
Compound (SMILES): O=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: HKPHZUHHXSNXKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.21, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.91
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccccc1F
InChIKey: QOQYBMYMROZNFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 4.13, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: DWVUNJGFVHMVQU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.32, ALogP 0.88, HBA 7, HBD 1, PSA 94.19, QED 0.71
Compound (SMILES): CCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIKey: WUEWBOJGWIPHFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 521.55, ALogP 2.87, HBA 9, HBD 1, PSA 131.97, QED 0.24
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XBVINISZBXHUEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.29, ALogP 2.29, HBA 6, HBD 2, PSA 114.55, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: YRNWQJSHMBXXBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.47, ALogP 4.82, HBA 5, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1
InChIKey: LBWZZBNPBYRIBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.29, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1
InChIKey: NNDNZRKKUSDJTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.43, ALogP 3.25, HBA 7, HBD 2, PSA 81.19, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1
InChIKey: RWGXJALDQUJHMR-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.38, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)N1CCN(c2ccccc2)CC1
InChIKey: KUUMZROIQNRFEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.27, HBA 6, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)CC(=O)c2cc(Cl)ccc2O)c1
InChIKey: GVPDHEGDQSUGKQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1
InChIKey: FRXNHCCKWVWUPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.45, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)[nH]n1
InChIKey: JJWPYPQVFPQHBU-VOTSOKGWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.83, ALogP 1.72, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: OVXOOHFWTAEGEE-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 243.22, ALogP 2.24, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): COc1cc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc(OC)c1OC
InChIKey: IJKHKTVWSJFHPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 3.63, HBA 7, HBD 1, PSA 94.8, QED 0.59
Compound (SMILES): C[n+]1ccccc1/C=C/c1c(F)cccc1F.[I-]
InChIKey: MURATGUOFOZUST-HRNDJLQDSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.25, ALogP 2.96, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: WGLYCVMVKHRSLS-FMIVXFBMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 3.94, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3nc(SCC(N)=O)n(Cc4ccccc4)c(=O)c23)cc1
InChIKey: HXSRQIPETILYNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.55, ALogP 4.06, HBA 6, HBD 1, PSA 77.98, QED 0.38
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: CNDJAJQEJYRZTE-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.17, ALogP 4.8, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCOC(=O)Nc1nccs1
InChIKey: LFNCOYVZNNYYTE-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 200.26, ALogP 2.49, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCCCC2C)cc1
InChIKey: YIVHOLITJPZWJI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.42, ALogP 3.08, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: AGZODCUWCYNXLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.28, ALogP 2.8, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): COc1cccc(CCNCc2c(F)cccc2F)c1.O=C(O)C(=O)O
InChIKey: ZRZDMWLJPOUROE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.31, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): C=CCn1cc(-c2ccccc2)cc(C#N)c1=O
InChIKey: BSXRGPIZZGMTMF-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 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1
InChIKey: KMABYDPCUMVSII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.41, ALogP 3.88, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(Br)s2)c(Br)s1
InChIKey: RXZPMWULQMMBJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.07, ALogP 3.98, HBA 4, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccc(OC)c1)C2
InChIKey: ZNJKSOQKDWJLHL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.35, ALogP 3.03, HBA 4, HBD 1, PSA 68.39, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIKey: OGIHIJCWVBFJHA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 488.61, ALogP 3.86, HBA 5, HBD 1, PSA 93.51, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: VNJBBSPEFQENKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 5.15, HBA 5, HBD 1, PSA 67.75, QED 0.24
Compound (SMILES): CCN1CCCCC(=N/O)/C(=N\O)CCCC1
InChIKey: RAKNVXNDFBGSEL-XSYHWHKQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.33, ALogP 2.32, HBA 5, HBD 2, PSA 68.42, QED 0.55
Compound (SMILES): COc1ccccc1CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: FYOIAHJCBJUKBK-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 317.34, ALogP 3.64, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1
InChIKey: UXLGNVZUNJHQMF-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 301.46, ALogP 2.8, HBA 4, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCC5(CC4)OCCO5)cc(C)nc23)cc1OC
InChIKey: MREGPUNRDSMZHX-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 424.5, ALogP 3.37, HBA 8, HBD 0, PSA 70.35, QED 0.64
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: MBENETUEPIOKEH-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 406.85, ALogP 3.17, HBA 7, HBD 1, PSA 101.47, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3CCCCCC3)sc2n1
InChIKey: BJTGHQFTBBJEHC-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 303.43, ALogP 3.51, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): O=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O
InChIKey: KFWWYZRSCMOOJW-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 283.3, ALogP 1.29, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): Cc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: VJIUTCZZSUGJKS-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 414.51, ALogP 3.88, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIKey: QKPASNLWYLQWLD-SQKGQWCESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.3, ALogP 3.71, HBA 6, HBD 1, PSA 106.47, QED 0.34
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIKey: HMVZILDLQISFEQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.56, ALogP 2.89, HBA 8, HBD 1, PSA 120.77, QED 0.36
Compound (SMILES): Cc1c(C)n2c3c(cccc13)CC2
InChIKey: HMDZEAHDWNDDRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 171.24, ALogP 2.81, HBA 1, HBD 0, PSA 4.93, QED 0.57
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: NOUSMLMZKBDRAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.58, ALogP 1.93, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIKey: IHMRAHUYBJDWCL-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 430.53, ALogP 3.18, HBA 9, HBD 1, PSA 89.19, QED 0.6
Compound (SMILES): CCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1OCC
InChIKey: DRFWWKFZZIOMNO-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 465.53, ALogP 3.94, HBA 6, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): CCn1c(S)nnc1CN1C(=O)CSc2ccccc21
InChIKey: RIXNZRSXYOLEOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.42, ALogP 2.23, HBA 6, HBD 1, PSA 51.02, QED 0.88
Compound (SMILES): c1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1
InChIKey: CRKSOICWJFYCCX-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 307.4, ALogP 3.95, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCC2)c1
InChIKey: DJYHGUIYAHULGG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.74, ALogP 3.62, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): NC(=O)c1c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)sc2c1CCCC2
InChIKey: BMLJZTHBEJTMGL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.41, ALogP 1.64, HBA 8, HBD 2, PSA 146.04, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc(C)nc3c2cnn3-c2ccccc2)n1
InChIKey: SVVOJSDMHHIDDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.36, ALogP 2.93, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: LVKKWCOINMSBPK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  10.42 nM (pChEMBL 7.98199987411499)
Descriptors: MW 302.33, ALogP 2.14, HBA 5, HBD 2, PSA 96.97, QED 0.85
Compound (SMILES): CC(C)OCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PVYQTSIEYFVOKA-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 391.92, ALogP 4.5, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1
InChIKey: PRRVIDLMWMIZGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.51, ALogP 2.91, HBA 6, HBD 1, PSA 105.92, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)cc1
InChIKey: UQUHZWGFPPPTMI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.52, ALogP 4.33, HBA 7, HBD 2, PSA 94.58, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIKey: GSNYPQINNIPFKR-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 445.33, ALogP 5.65, HBA 6, HBD 1, PSA 80.91, QED 0.43
Compound (SMILES): COCCCC1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIKey: GIUCLFNVLHQXDT-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 386.54, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: RKTHORTZGBDOBG-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 436.46, ALogP 4.94, HBA 6, HBD 1, PSA 71.26, QED 0.42
Compound (SMILES): O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: PMHKLKSBKHHXCZ-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 404.47, ALogP 3.2, HBA 5, HBD 1, PSA 86.63, QED 0.68
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIKey: LKXYHGQRIWQASP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1
InChIKey: HKHLJLGCMPEWDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 2.42, HBA 8, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): C=CC(=O)OCCOc1ccccc1
InChIKey: RZVINYQDSSQUKO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 192.21, ALogP 1.79, HBA 3, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1
InChIKey: QCQHKYRUVIIDKR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.44, ALogP 2.61, HBA 8, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: DLPOGPNKULDLLF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.48, ALogP 3.35, HBA 6, HBD 1, PSA 75.17, QED 0.85
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)NCCCN1CCCCCC1
InChIKey: PSUISEZGMOYQHG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 583.73, ALogP 3.03, HBA 7, HBD 1, PSA 94.96, QED 0.39
Compound (SMILES): O=C(OCC(=O)c1ccc(Cl)s1)c1cnccn1
InChIKey: CQGLOBYRKBTUPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.71, ALogP 2.23, HBA 6, HBD 0, PSA 69.15, QED 0.64
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc1)CCCC2
InChIKey: GISTVILQZSVZFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.93, ALogP 5.29, HBA 2, HBD 1, PSA 34.03, QED 0.63