lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: UYMKSOUAEXWFOT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.7, ALogP 3.19, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): CCc1ccc(C2=NN(C(C)=O)C(c3ccco3)C2)cc1
InChIKey: INLHUJOPRREWHD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 45.81, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc[n+]([O-])cc2)ccc1N1CCCC1
InChIKey: DNZIERWNTSBSCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.54, ALogP 2.98, HBA 6, HBD 2, PSA 114.68, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(S)ncnc21
InChIKey: WTCXEFRFVUGSIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.26, ALogP 1.7, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: OWWCEZIHTQGTGL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.57, ALogP 4.25, HBA 9, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1C
InChIKey: VBGTUEQILKCBNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.58, ALogP 5.06, HBA 6, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): Cl.O=C(c1ccc(F)cc1F)N(Cc1ccccn1)Cc1ccco1
InChIKey: GRFKTOWBVJSXRI-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 328.32, ALogP 3.8, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1
InChIKey: RIOGLTAJVBMJIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.56, ALogP 4.75, HBA 5, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIKey: WEUUUEQOXFWQSF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 387.44, ALogP 4.53, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(C(=O)OCC)c(NC(S)=Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIKey: BHYAPMHXMSCJNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 3.99, HBA 8, HBD 2, PSA 129.36, QED 0.16
Compound (SMILES): Cc1cc(C)c(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c(C)c1
InChIKey: LYMFRBIZGHZFCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.54, ALogP 2.85, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1O
InChIKey: BMWNHIYYDIIYEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: HONSBZZJUVDTFW-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 469.59, ALogP 5.84, HBA 3, HBD 2, PSA 78.34, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: VGYCHSOZFBOOKO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) at 100 nM by fluorescence assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1
InChIKey: PYNJLWRXJQEMHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.55, ALogP 4.78, HBA 4, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1
InChIKey: PPDKYWVANSHQLF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.55, ALogP 4.29, HBA 5, HBD 2, PSA 58.98, QED 0.37
Compound (SMILES): O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1
InChIKey: FTNLWFHVKCMSJG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.64, ALogP 3.09, HBA 5, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1
InChIKey: ZHAJWAQKABIKPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.38, ALogP 3.76, HBA 7, HBD 0, PSA 87.47, QED 0.39
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1
InChIKey: WQDRBDTZCCIKFT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 3.96, HBA 6, HBD 1, PSA 68.53, QED 0.53
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccncc2)cc1C
InChIKey: PLVZTTYANIEOSI-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 438.52, ALogP 4.18, HBA 6, HBD 1, PSA 88.96, QED 0.42
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C
InChIKey: IMCDFTBBXUAHFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.98, ALogP 4.47, HBA 5, HBD 2, PSA 53.21, QED 0.26
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1O
InChIKey: HHQNQCNSFXXARE-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.42, ALogP 4.53, HBA 5, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: PDRAOOKFGCLXLN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.52, ALogP 3.95, HBA 8, HBD 2, PSA 117.43, QED 0.35
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3Cl)c(O)nc2c1
InChIKey: XVRPAZVOFWJMRS-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 462.96, ALogP 3.97, HBA 6, HBD 1, PSA 88.96, QED 0.57
Compound (SMILES): c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2
InChIKey: JWQQOJJCZPLJLG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.42, ALogP 2.49, HBA 10, HBD 0, PSA 92.25, QED 0.47
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2ccccc2c1
InChIKey: XPBDAKSBTLAVAT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.47, ALogP 6.11, HBA 3, HBD 1, PSA 52.89, QED 0.46
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIKey: NYWOKWYZLCXSSJ-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.2, ALogP 4.81, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: SGXZHDKUJYHHBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.64, ALogP 4.4, HBA 9, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12
InChIKey: RGDKFBLYKSAUDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.42, ALogP 1.64, HBA 8, HBD 0, PSA 85.51, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1
InChIKey: VBRSTUPULLHMED-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): Cc1cc(-c2ccccc2)nc2[n+]1CCN2C.[Br-]
InChIKey: MGRSSBYEFXHOQY-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.3, ALogP 1.79, HBA 2, HBD 0, PSA 20.01, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC3CCCC3)ccc2N2CCOCC2)cc1
InChIKey: KELQIMQEZASCIC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 473.6, ALogP 3.85, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): N#C/C(=C\C1CC=CCC1)c1nc2ccccc2[nH]1
InChIKey: QKMTWUWWDIDYLL-JLHYYAGUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.32, ALogP 3.83, HBA 2, HBD 1, PSA 52.47, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1
InChIKey: JBDSUQUPGGSFHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.47, ALogP 2.86, HBA 6, HBD 2, PSA 114.71, QED 0.53
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12
InChIKey: MAIVGXFDCUKMFV-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 312.33, ALogP 4.23, HBA 6, HBD 1, PSA 63.84, QED 0.61
Compound (SMILES): COC(=O)CC1Oc2ccccc2N(Cc2ccccc2)C1=O
InChIKey: XNOUNVVHOOGGDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 2.54, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(Br)cc1
InChIKey: XNMIUFRRGFZNQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccn2)n1
InChIKey: QCHJYUQUNBXNMC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.4, ALogP 2.61, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): CCC1CCCN1Cn1cnc2c3ccccc3nc-2c1O
InChIKey: ALJXYQNISKDYBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 3.07, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)cc1
InChIKey: NTOZCZONYKWSSW-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 359.81, ALogP 4.42, HBA 5, HBD 0, PSA 67.97, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C4CCCCC4)n3)c(OC)n2)cc1
InChIKey: DHSNRPNKFROLHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 4.86, HBA 6, HBD 0, PSA 70.27, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCN2CCOCC2)cc(C(C)(C)C)c1O
InChIKey: YKSDUVOHAYRVMV-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 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.5, ALogP 3.89, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1=COCCO1
InChIKey: GJYCIBJNVBRJSJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.33, ALogP 1.89, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C
InChIKey: VMDPAZZHRVIKEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.56, ALogP 3.9, HBA 7, HBD 0, PSA 96.18, QED 0.59
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1
InChIKey: UYBDXNMNFTUYIP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.15, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: OWPBHRUGXIATRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.65, ALogP 4.31, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1ccc(C)c(OCCOCCN2CC(C)OC(C)C2)c1C.O=C(O)C(=O)O
InChIKey: NGPGDWIFIDAPKH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.46, ALogP 3.12, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCO1
InChIKey: YHJHFHJHJBTVJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.32, ALogP 1.61, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(Nc2nnc(C(C)(C)C)c(O)n2)cc1
InChIKey: BIXBMLJSGFZZQP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.36, ALogP 2.8, HBA 7, HBD 2, PSA 97.23, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1C
InChIKey: NYDDVXGBHRZISG-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 347.85, ALogP 2.81, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1
InChIKey: AMHQJGAWSNOOKL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.47, ALogP 3.41, HBA 7, HBD 0, PSA 106.51, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OGPHZWILOUDLLQ-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.95, ALogP 4.24, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): c1coc(CNc2nc3nonc3nc2NCc2ccco2)c1
InChIKey: CJKDOKMUFJIOEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.29, ALogP 2.42, HBA 9, HBD 2, PSA 115.04, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)c1cccs1
InChIKey: KQHQOGXLGGPSDU-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 355.39, ALogP 4.1, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1
InChIKey: OKEQHMGHHFSGJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.29, ALogP 3.32, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1
InChIKey: OPPLUVKIADPUJN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.53, ALogP 2.8, HBA 9, HBD 2, PSA 137.33, QED 0.36
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1
InChIKey: CKIPTIMZPQPLCL-JYRVWZFOSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 316.38, ALogP 3.63, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(O)nc3ccccc23)N2CCCC2)cc1
InChIKey: HRFMEEPBBXCOIB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.47, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(N)cc3)n2)n1
InChIKey: GOYQUHJWLHDOQI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.32, ALogP 2.2, HBA 6, HBD 3, PSA 105.4, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
InChIKey: GFPQQSNHDLDFLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 4.55, HBA 6, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): CCN=C(S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: OFBZUEOKLQTIBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.58, ALogP 4.62, HBA 5, HBD 2, PSA 67.18, QED 0.3
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1cccs1
InChIKey: CHBXMWOMGIWOGQ-XFFZJAGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.74, ALogP 3.96, HBA 5, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: BOJZANBINRRYGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 4.34, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Sc1nnc(/C=C/c2ccccc2)o1
InChIKey: KNRDDHQQKURIEX-VOTSOKGWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.25, ALogP 2.53, HBA 4, HBD 1, PSA 38.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)o1
InChIKey: KKIMMNICYMADPT-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 387.44, ALogP 4.14, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)c1cc(C2CC2)on1
InChIKey: FRCIYEULNJCLEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.3, ALogP 2.61, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(O)cc1
InChIKey: AZQFAMKEDIARJR-AATRIKPKSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 207.19, ALogP 0.97, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C(C)C)C1=O
InChIKey: KPWOBAHSDVOJTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.37, ALogP 1.46, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CC1=Nc2nc3c(c4c(C#N)c(N5CCCCC5)nc(c24)N1)CC(=O)N3c1ccc(C(C)C)cc1.CN(C)C=O
InChIKey: CODJOKHTZWXJFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.66
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NDBAIHGDDWYLGY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.46, ALogP 2.84, HBA 5, HBD 0, PSA 59.38, QED 0.72
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C
InChIKey: KZDYVCZKNAMYNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.34, ALogP 1.91, HBA 5, HBD 1, PSA 83.41, QED 0.66
Compound (SMILES): CCc1ccc2c(c1)c1nnc(NN)nc1n2CC
InChIKey: FIQZEOMLFVLAKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.31, ALogP 1.85, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: REGIWJNEYKLMAX-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 376.87, ALogP 3.26, HBA 6, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): O=C1OC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)=C1O
InChIKey: YQXYTOSMVNSRDQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.72, ALogP 3.63, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccco1
InChIKey: CIIVDZAOJONZNU-NDUUIVGLSA-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 265.27, ALogP 3.18, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1
InChIKey: WMNPQFZDBBSKIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.31, ALogP 2.33, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1
InChIKey: OKSUJSAEMWDEPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.37, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c2ccc(C)nc21
InChIKey: CGXLEFVGTBDOHR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21562 nM (pChEMBL 4.670000076293945)
Descriptors: MW 511.5, ALogP 5.19, HBA 7, HBD 0, PSA 83.19, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCSCc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIKey: RQKSODDEIZWRRW-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 399.3, ALogP 4.87, HBA 4, HBD 1, PSA 72.24, QED 0.41
Compound (SMILES): c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIKey: XGYBZAGCTWLSSZ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.5, ALogP 4.95, HBA 6, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cl.OC(c1ccccc1)(c1ccc(F)cc1)C(c1ccccc1)N1CCOCC1
InChIKey: BQTMRUICJLYZSI-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.46, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2
InChIKey: HOFPLBALDRUYDN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.33, ALogP 1.82, HBA 5, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccccc5)CC4)c23)cc1
InChIKey: JGCNPHHRJPPABU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.53, ALogP 4.63, HBA 5, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): COC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: QLWQCYGEGSGDBF-VOTSOKGWSA-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 260.25, ALogP 2.06, HBA 5, HBD 0, PSA 74.37, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-]
InChIKey: ZUJYYVHLLWHAOK-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 444.44, ALogP 5.33, HBA 6, HBD 1, PSA 111.68, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1
InChIKey: KBMZEMFXGFQYSX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.45, ALogP 1.28, HBA 8, HBD 1, PSA 102.4, QED 0.65
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)s1
InChIKey: CHIGJZYZADJKJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.47, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIKey: NBPAGOGMLPPIFY-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 473.37, ALogP 4.41, HBA 6, HBD 0, PSA 52.93, QED 0.5
Compound (SMILES): CC(C)N1CCN(c2ccc(O)cc2)CC1
InChIKey: BMBPGRMBBHKAEP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 220.32, ALogP 1.92, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCC2)o1
InChIKey: LNTMERMVWRMWOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.36, ALogP 3.63, HBA 4, HBD 0, PSA 59.52, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1
InChIKey: SNJNMUGOMVPSBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 2.68, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3cccc(C)c3n2)o1
InChIKey: SRMCSVDJIXFMCA-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 4.52, HBA 5, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=N)N2O1
InChIKey: QWYFSWNTHZKEBZ-LQFYYXEQSA-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 364.38, ALogP 3.68, HBA 4, HBD 1, PSA 70.68, QED 0.83
Compound (SMILES): COC(=O)/C(=C\c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1.Cl
InChIKey: NYNVEVKWIJIVIH-CHHCPSLASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.3, HBA 6, HBD 1, PSA 82.67, QED 0.53