lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
InChIKey: JFMXGJMLYHUYNS-FOWTUZBSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.35, ALogP 2.79, HBA 5, HBD 0, PSA 79.05, QED 0.49
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: XNQSCZPDOBRILD-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 268.34, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1
InChIKey: OTVNXYQKOLOLGW-HWKANZROSA-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 241.25, ALogP 2.64, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12
InChIKey: FPXPKGRYWPJFTD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 420.47, ALogP 5.07, HBA 5, HBD 1, PSA 98.54, QED 0.24
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: ALVMYTXDIDVNBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Cn1c(=S)c2nc(SCc3cccnc3)[nH]c2n(C)c1=O
InChIKey: QWBLDCDLJHPULD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.42, ALogP 2.02, HBA 7, HBD 1, PSA 68.5, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1
InChIKey: MQVYLWPNIPHWST-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 273.34, ALogP 1.64, HBA 5, HBD 0, PSA 58.38, QED 0.78
Compound (SMILES): CCCc1cc(-c2nnc(S)n2C(C)c2ccccc2)cs1
InChIKey: CAWOEGSOGDTGOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.49, ALogP 4.86, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(OCC(=O)NCC4CCC(C(=O)O)CC4)cc3oc2=O)cc1
InChIKey: DQRFYZHSCPBJSJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.5, ALogP 3.85, HBA 6, HBD 2, PSA 115.07, QED 0.49
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc4ccccc4c(=O)n3N)o2)cc1
InChIKey: HOFMNTAMKYMTOV-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 363.37, ALogP 2.96, HBA 7, HBD 1, PSA 92.51, QED 0.55
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1
InChIKey: LIEQNFQFBUWUFS-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 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.87, ALogP 3.8, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): CN1CCC(C2Oc3cc(Cl)ccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: OCCPKGXQYRRRFE-BTJKTKAUSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.9, ALogP 5.27, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2o1
InChIKey: JJZXIMHWWAENGR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.26, ALogP 3.69, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1
InChIKey: YSENULRQYGIRHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.43, ALogP 3.88, HBA 6, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): COc1cc(NCc2ccccc2O)c2ncccc2c1
InChIKey: CXGNSWUILAKOTG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(S)n2C2CCCCC2)cc1
InChIKey: NSAJUYMRPAVLGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.4, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N
InChIKey: ZBKZMFSAWQLRBG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.28, ALogP 0.45, HBA 7, HBD 1, PSA 89.45, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)O)cc2N)cc1
InChIKey: QPOSHSVKLMHDCD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 242.28, ALogP 3.02, HBA 3, HBD 3, PSA 75.35, QED 0.72
Compound (SMILES): Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1
InChIKey: JLRWIRBFDUKCMN-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 290.33, ALogP 5.55, HBA 5, HBD 1, PSA 78.12, QED 0.63
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CCCO3)nc2c1
InChIKey: DQDJQMVWZVEJBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 2.51, HBA 5, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1
InChIKey: BXTXCZOPIMGXKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIKey: BVKFPMLDRAKZKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.58, ALogP 4.45, HBA 8, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JPPYNSLIOBRLRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 4.51, HBA 4, HBD 1, PSA 42.98, QED 0.52
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: AYDKMIFERDAQSJ-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 454.53, ALogP 4.03, HBA 6, HBD 0, PSA 67.79, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C
InChIKey: CJSJRXHMLSWSKZ-JXMROGBWSA-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  21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.34, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZDCCAMDJTWWSAJ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.54, ALogP 2.82, HBA 5, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCc4ccccc4C3)cc1CO2
InChIKey: OVLORJXZYVSEGD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1
InChIKey: DWVHCIKPTYDDQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.32, ALogP 3.39, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: CJHSOCYXEPXZJP-GHXNOFRVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.17, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OCC)c(O)c1
InChIKey: XRGFFJRDKKCRPQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 5210 nM (pChEMBL 5.2829999923706055)
Descriptors: MW 366.42, ALogP 4.93, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIKey: LGAQKLZPUUURLS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.55, ALogP 2.26, HBA 7, HBD 1, PSA 109.16, QED 0.49
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1
InChIKey: AKCBXZGFWSUMTQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.46, ALogP 3.71, HBA 8, HBD 2, PSA 127.71, QED 0.38
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QWZZVDIKOLKNBW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.46, ALogP 2.77, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: BDLXJMNPEYNZCT-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 500.38, ALogP 5.17, HBA 4, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: VNBARLAVIJEIDT-ZLNRFVROSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.45, ALogP 3.63, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CCOC(=O)c1csc(Nc2nc3ccc(F)cc3s2)n1
InChIKey: PFXBXBZLBKMJQA-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 323.37, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1c(C)noc1C
InChIKey: KVYXBKHSZZTZTB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 296.35, ALogP 2.49, HBA 5, HBD 1, PSA 81.43, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2scc3c2CCCC3)cc1
InChIKey: LWQAMKASNJJQHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: NNXYSMIQECFDPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.35, ALogP 4.58, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: QVSDJHAWEMNNKT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 4.02, HBA 6, HBD 0, PSA 54.63, QED 0.54
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(Cc4nc(OC)cc(OC)n4)CC3)nc(C)nc21
InChIKey: FFBGJHNITMCKOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.59, ALogP 3.48, HBA 10, HBD 0, PSA 94.32, QED 0.36
Compound (SMILES): CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: HUKGMVXJQVSIOR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.47, ALogP 4.57, HBA 6, HBD 1, PSA 80.52, QED 0.53
Compound (SMILES): COc1cccc(OCc2cc(C3Nc4ccccc4C(=O)N3Cc3ccco3)ccc2OC)c1
InChIKey: NTIGBXWDDFPULP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.53, ALogP 5.64, HBA 6, HBD 1, PSA 73.17, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: CZVIDOWCYBCYFZ-DHZHZOJOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.39, ALogP 5.21, HBA 5, HBD 0, PSA 71.88, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)c2ccoc2C)c1
InChIKey: URQXYGAHTIMHHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: FIQHMIQNIADSBA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.43, ALogP 1.18, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): CCN1CCCC1CN(Cc1cc2cc(C)ccc2nc1O)C(=O)Nc1ccccc1OC
InChIKey: ROJUKTZSZZWFME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.57, ALogP 4.78, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIKey: BSQFSNSWBWQLBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.33, ALogP 3.29, HBA 6, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccnc3)n2)cn1
InChIKey: GKLPPEHPCZHMRY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.32, ALogP 2.25, HBA 6, HBD 1, PSA 76.48, QED 0.79
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: KOAGEOMHLJIDSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.42, ALogP 2.75, HBA 6, HBD 1, PSA 79.98, QED 0.67
Compound (SMILES): CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C
InChIKey: RIPKCRCUFJSKKD-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 442.55, ALogP 4.71, HBA 6, HBD 1, PSA 85.97, QED 0.55
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCC2
InChIKey: LYVFFJVPTPITCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 2.95, HBA 6, HBD 3, PSA 114.73, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-ZSOIEALJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1
InChIKey: ZLOZEHOWNJRPHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KLWWLRRDDYPSEM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.35, ALogP 3.68, HBA 4, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1OC
InChIKey: QLDLWULSIMIMHS-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 327.41, ALogP 4.27, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XYRQMYFSHWTCJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 4.48, HBA 4, HBD 1, PSA 72.24, QED 0.63
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1
InChIKey: CDPZQJOQECZZJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.51, ALogP 3.64, HBA 6, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: WVNMAZCHHQLWIY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.33, ALogP 3.11, HBA 5, HBD 0, PSA 65.1, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1
InChIKey: KIIVDKWRWQKMOG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.78, ALogP 5.03, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12
InChIKey: QCNRODILGMSNHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.93, ALogP 4.55, HBA 7, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): CSc1nnc2c(n1)c(C)nn2-c1cccc(C)c1
InChIKey: FHGZHWBWCYHQSN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.35, ALogP 2.55, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)o2)cc(OC)c1OC
InChIKey: MNSRIIZIEQAZQP-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 487.58, ALogP 4.33, HBA 10, HBD 0, PSA 97.84, QED 0.31
Compound (SMILES): COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(C)cc3)c2)c2ccccc12
InChIKey: CPFPYGHKOSFFSF-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 454.53, ALogP 4.7, HBA 6, HBD 1, PSA 76.58, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIKey: FGXADEJSQKMXIE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.58, ALogP 3.5, HBA 9, HBD 1, PSA 125.26, QED 0.46
Compound (SMILES): Nc1ccc(N2CCCCC2)cc1N1CCCCC1
InChIKey: CHRDROHURUMVLJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.4, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.83
Compound (SMILES): CN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2cccc(Cl)c2)C1
InChIKey: ZFGLFJUKZQSCQO-AWEZNQCLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: OFIQBORHGCOGLD-RQHZICMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 584.76, ALogP 8.9, HBA 6, HBD 0, PSA 63.75, QED 0.13
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)cc1
InChIKey: VEQFFJFQPUXWKO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.47, ALogP 4.71, HBA 8, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: YSXPJHUEUUCPPW-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 2.1, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CC(C)CC1C(=O)N2CCCC2C2(O)O[C@@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-KLSDTSDPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC1CCCN(CCCNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)C1
InChIKey: KBQSNNCVJNKFHP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9980 nM (pChEMBL 5.000999927520752)
Descriptors: MW 401.96, ALogP 4.95, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: JQCWKTUATJMKIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.46, ALogP 3.43, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VSYLEWHMPUWFLA-WYGIABMMSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.57, ALogP 3.43, HBA 5, HBD 0, PSA 71.85, QED 0.5
Compound (SMILES): Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2c3ccccc3cc3ccccc23)cc1.[Cl-]
InChIKey: IGUSWCACICIJJQ-UHFFFAOYSA-M
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 448.55, ALogP 7.28, HBA 3, HBD 1, PSA 28.8, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: RXUSEZZZIHWVMC-AWNIVKPZSA-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 293.67, ALogP 2.19, HBA 7, HBD 2, PSA 113.54, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IQGAWVGVJMPFPD-PYIRXZPZSA-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 667.75, ALogP 5.93, HBA 6, HBD 0, PSA 81.08, QED 0.22
Compound (SMILES): C[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: LEJDQLMEJBEQHE-ONOGEGBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.51, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: PRDFGMJLAZWUGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.52, ALogP 2.66, HBA 8, HBD 0, PSA 76.38, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UOESPDBFJAVUEY-RQFJBILSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 593.72, ALogP 3.62, HBA 7, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: LWMHBSBGDXNSQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 14973.67 nM (pChEMBL 4.829999923706055)
Descriptors: MW 417.52, ALogP 4.17, HBA 7, HBD 1, PSA 102.46, QED 0.63
Compound (SMILES): C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2
InChIKey: XMMLUAGXJHFWAR-RGGAHWMASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 626.04
Compound (SMILES): CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl
InChIKey: DJHCCTTVDRAMEH-UTSYAYACSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.05, ALogP 3.94, HBA 7, HBD 1, PSA 106.97, QED 0.42
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c1
InChIKey: IRXUERLBHIFREV-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: SIVNUUNOTWPMNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.57, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NMZLQFGKAZBGQT-NRFANRHFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.43, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: XAWWXMQSQCFGNM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-RDRKLIOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 8452 nM (pChEMBL 5.070000171661377)
Descriptors: MW 365.34, ALogP 7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: ZBJBTPRLYOBPFR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(CC(C)C)C2)CC1
InChIKey: AIYGXVAILPSINZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.48, ALogP 3.27, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: JSVQQJGSUDYBKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: KKTOITAISCXMHG-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 407.52, ALogP 3.25, HBA 7, HBD 0, PSA 82.35, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIKey: YSVYWVPJJXVIFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13