lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: PKOCGLVDLCWWAU-ZOWNYOTGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.46, HBA 5, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC
InChIKey: BTFYXSUDRJDHAK-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 448.52, ALogP 3.98, HBA 7, HBD 2, PSA 105.5, QED 0.48
Compound (SMILES): N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1
InChIKey: UNNYEWGSVAREMX-ZHACJKMWSA-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 277.28, ALogP 3.51, HBA 5, HBD 2, PSA 82.08, QED 0.57
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O
InChIKey: SCEHSLJXNLGIDD-TWGQIWQCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.22, ALogP 0.93, HBA 4, HBD 1, PSA 79.62, QED 0.49
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2C(c2ccc(F)cc2)C(C#N)=C(N)O3)n1
InChIKey: UBWIKRFDXMHHCG-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 432.48, ALogP 3.94, HBA 7, HBD 2, PSA 124.4, QED 0.6
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: CXKHDAJJQRKHEB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 545.32, ALogP 4.17, HBA 6, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4ccccc4OC)c3nc2c1
InChIKey: AFARTCQWZVTVJO-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 362.39, ALogP 3.07, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1
InChIKey: WLPODNUCECUFHZ-ATVHPVEESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 4.83, HBA 5, HBD 1, PSA 98.85, QED 0.39
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1C
InChIKey: DIAPPNMPYIHRAO-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.35, ALogP 2.7, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1
InChIKey: XOKTXQZCVARUHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 1.75, HBA 4, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: OSXJCADMMVVQIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 539.87, ALogP 6.69, HBA 4, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)s1
InChIKey: XQSYZRLTPFPORF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 1.77, HBA 8, HBD 1, PSA 97.04, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: NLQGZVKXLTWART-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.57, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCN(c1[nH]cnc3c4ccccc4nc1-3)C2
InChIKey: AAUHWBAAMHOPNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.36, ALogP 3.63, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCc1c(O)n(C2CCCCC2)c(SCC(=O)Nc2ccc(C)cc2)nc1=O
InChIKey: DXCQBPNWFCQNSB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.53, ALogP 4.06, HBA 6, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2CCc2ccccc2)n1
InChIKey: UDUCWHQCWKNPCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 4.2, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: DOBFHWQIDTXPFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): NNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: OGCZOLYYPHZPFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.21, ALogP 1.46, HBA 5, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): Cc1cc2c(ncn2Cc2ccccc2)c([N+](=O)[O-])c1C
InChIKey: ROZNJMOOTMTNFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 281.31, ALogP 3.61, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O
InChIKey: JMWHBLVQIUCXPI-VRGAHVDBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.41, ALogP 2.55, HBA 6, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)C(Cl)C(=O)c1ccccc1
InChIKey: NGLHXBUDCGSGPT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.72, ALogP 3.12, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1OC
InChIKey: AUEJKAYMDPANCB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.35, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2cc(C)ccc2nc1N1CCCCC1
InChIKey: YJHAGNKURXPNKO-HAVVHWLPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.52, ALogP 5.34, HBA 4, HBD 0, PSA 48.8, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1
InChIKey: HWWQAJRAQKTWEP-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 359.48, ALogP 3.44, HBA 6, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1Cc1ccccc1
InChIKey: WBACZLOBGNBHKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.35, ALogP 1.98, HBA 5, HBD 2, PSA 99.62, QED 0.85
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: LRFCFMKSNRHZKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.51, ALogP 5.13, HBA 6, HBD 1, PSA 93.93, QED 0.59
Compound (SMILES): COc1ccc(CNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: PDDINQAZPVLIHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2183.24 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.53, ALogP 4.72, HBA 6, HBD 2, PSA 72.2, QED 0.48
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: LRLZBXRIABESDY-XYOKQWHBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 3.39, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): c1ccc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)cc1
InChIKey: DIQOEOQGMFJMBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.46, ALogP 4.46, HBA 6, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: IEBUACWTCPKRKU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.95, ALogP 4.81, HBA 4, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O
InChIKey: KYKAQPXVKKZRES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.43, ALogP 4.18, HBA 5, HBD 0, PSA 57.53, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccn2)c([N+](=O)[O-])c1
InChIKey: DIPBIKKKLNWSEW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.21, ALogP 2.55, HBA 8, HBD 1, PSA 154.34, QED 0.65
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)c(Cl)c1
InChIKey: KTHCBEXAJBRABN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.26, ALogP 4.74, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1.Cl
InChIKey: NFYCISYNMHMSOK-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 280.37, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: QPSIAEPAQYOOPE-WQRHYEAKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 543.67, ALogP 2.26, HBA 10, HBD 1, PSA 113.32, QED 0.32
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIKey: LUYTZNCBPXVSHS-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 324.41, ALogP 4.63, HBA 5, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2
InChIKey: KLARLECYBZJKAD-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 440.5, ALogP 4.04, HBA 6, HBD 0, PSA 68.96, QED 0.48
Compound (SMILES): CCOC(=O)COc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: BZAQOWWLZDSWSH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.34, ALogP 3.35, HBA 6, HBD 0, PSA 74.45, QED 0.65
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1
InChIKey: BMWFDPQGQFDPHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.52, ALogP 3.51, HBA 9, HBD 1, PSA 98.42, QED 0.49
Compound (SMILES): CCCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21
InChIKey: FHBULQOSMUGYEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.39, ALogP 3.82, HBA 4, HBD 0, PSA 51.96, QED 0.51
Compound (SMILES): CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1
InChIKey: JKEPLTQSKAEDNY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.47, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: UOMZPKYMWVUMCH-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 431.84, ALogP 4.69, HBA 7, HBD 2, PSA 106.07, QED 0.43
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1
InChIKey: AAROASKGPHUWKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.41, ALogP 3.03, HBA 6, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(F)c1
InChIKey: SSFQMWIHCKSZIN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.28, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1
InChIKey: OKWVXVZNZAVFBE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  14960 nM (pChEMBL 4.824999809265137)
Descriptors: MW 301.28, ALogP 2.88, HBA 5, HBD 2, PSA 87.76, QED 0.67
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1
InChIKey: KZFKUAVFAZEFGF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.38, ALogP 2.52, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cnn3c2C)c1
InChIKey: NZYJSZFRLWGWDG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.6, ALogP 3.93, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: FIIZROIASXUOFQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.23, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2nc1O
InChIKey: IMDBUTWSFLBRIY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.59, ALogP 3.96, HBA 8, HBD 2, PSA 100.19, QED 0.49
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccco1
InChIKey: RXEYLSNMLBMAMY-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 372.18, ALogP 4.43, HBA 4, HBD 2, PSA 84.06, QED 0.56
Compound (SMILES): O=c1cc(CN2CCc3ccccc32)c2ccc(O)cc2o1
InChIKey: VXIVURMOCLHSIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 3.06, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): O=c1c2ccccc2cnn1CCOc1ccccc1
InChIKey: QMOOEGAUXHIARK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7204 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.3, ALogP 2.48, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2
InChIKey: CNUAJBSOIJZAHJ-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 369.47, ALogP 4.35, HBA 5, HBD 1, PSA 107.19, QED 0.83
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: SALBKFMJBBCCIC-VAWYXSNFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.56, ALogP 4.69, HBA 5, HBD 1, PSA 45.47, QED 0.4
Compound (SMILES): O=C(O)COc1ccccc1C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
InChIKey: SWHHACCWYGBABA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 435.87, ALogP 4.65, HBA 6, HBD 3, PSA 104.57, QED 0.39
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1
InChIKey: QVRKUNNOJBNNEL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  67430 nM (pChEMBL 4.171000003814697)
Descriptors: MW 442.52, ALogP 4.66, HBA 8, HBD 2, PSA 106.35, QED 0.43
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3
InChIKey: IVFHQUJWUPNRMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.58, ALogP 2.62, HBA 10, HBD 1, PSA 101.66, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: YYOWGEMUFKSPSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.35, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: GLFPCJRGYHIIEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.36, ALogP 3.81, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1
InChIKey: LKTPDNXKHLKYMW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.5, ALogP 3.9, HBA 6, HBD 3, PSA 109.42, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)c3ccccc3n2)o1
InChIKey: BFGPCAVBXXNSKC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2cc1C
InChIKey: AMMBOSFTOCPKII-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.53, ALogP 4.92, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1
InChIKey: GTLIPJMKQPAEGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 4.87, HBA 5, HBD 3, PSA 83.37, QED 0.41
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: CTOUPQYQBBHPSX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.63
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1
InChIKey: JHZGNGPWGYGPAR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.01, ALogP 6.23, HBA 8, HBD 0, PSA 77.69, QED 0.27
Compound (SMILES): Cc1cc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2cc1C
InChIKey: IGVASXQFZVWRKR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 4.79, HBA 6, HBD 1, PSA 89.64, QED 0.39
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: JAJRLWYJKXCGAY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.53, ALogP 3.91, HBA 9, HBD 0, PSA 78.49, QED 0.38
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1
InChIKey: PATOGWMQFGARHC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.51, ALogP 2.44, HBA 6, HBD 2, PSA 68.7, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n2ncnc2n1
InChIKey: FFIAWNIPLFYGLD-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 416.46, ALogP 0.71, HBA 9, HBD 0, PSA 102.16, QED 0.62
Compound (SMILES): Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: MKMRZZJJDIBAJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1OC
InChIKey: PEGKGULYAXFYSA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.59, ALogP 2.49, HBA 9, HBD 2, PSA 116.76, QED 0.36
Compound (SMILES): S=P(Nn1cnnc1)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: MEMABQVTWQXTLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.12, ALogP 3.39, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cccc(N(C)C)c1
InChIKey: ZDMDVPONCMMHKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.39, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1
InChIKey: XCTKZJZICGUBCJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 2.98, HBA 6, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)cc1
InChIKey: JMPWKVRJTDILJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.53, ALogP 3.38, HBA 5, HBD 0, PSA 80.48, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C
InChIKey: OYLXHWQXPINEBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 3.53, HBA 4, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: NIABXQNAUHOSTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.72, ALogP 3.91, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZGBLMESKSPROLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.43, ALogP 2.32, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: YEWYWWRBZDDFMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Sc1n[nH]c(-c2ccco2)n1
InChIKey: PQFBWTHPDGFZBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 167.19, ALogP 1.35, HBA 4, HBD 2, PSA 54.71, QED 0.63
Compound (SMILES): CC(=O)Nc1nc2ccc(Br)cc2s1
InChIKey: YVCKQTVKWZSELH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.14, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccco4)oc3nc2c1
InChIKey: CCQYIEMTDOKCJS-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.51, HBA 5, HBD 1, PSA 77.5, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: WUSGLHPQYXIUHS-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 439.54, ALogP 2.94, HBA 8, HBD 0, PSA 73.66, QED 0.32
Compound (SMILES): CN1C(=O)C(Cl)(Cl)C(=O)c2ccccc21
InChIKey: CWHVPZVGWJBXIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.08, ALogP 2.02, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: FCBWSZQDQYVMJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.44, ALogP 2.8, HBA 6, HBD 1, PSA 65.59, QED 0.72
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccc3)n2)o1
InChIKey: MFTLYVBFNAAAHY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1
InChIKey: VQQQIIXVNLNCTK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.97, ALogP 5.23, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: IHGDBIIOKIOQQL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.55, ALogP 4.3, HBA 9, HBD 1, PSA 102.33, QED 0.39
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N(Cc1ccco1)C1CCCCC1
InChIKey: YDHSXZKRPNZZCS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.4, HBA 5, HBD 0, PSA 60.5, QED 0.65
Compound (SMILES): CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1
InChIKey: KJEFGOOESDWVPD-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 452.34, ALogP 2.4, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2
InChIKey: AFKBJYYIXJBBNK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.56, ALogP 2.8, HBA 9, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): Cc1nc(-c2ccccn2)nc(S)c1Cl
InChIKey: OMVHUYAQBLWYAA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 237.72, ALogP 2.79, HBA 4, HBD 1, PSA 38.67, QED 0.61
Compound (SMILES): O=C(CCc1ccc(CCC(=O)c2cccs2)s1)c1cccs1
InChIKey: DCONDLFUVWVUOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.52, ALogP 5.5, HBA 5, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73