lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: XMPVELWXKYOMCN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SJDYNFJWCWSUQN-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.89, ALogP 4.58, HBA 5, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1
InChIKey: RWEHNTAHIWNAGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.89, ALogP 3.45, HBA 6, HBD 2, PSA 118.12, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3ccc(C)cc3)nc3cccnc32)cc1OC
InChIKey: FFHFMVDXTOGSNJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.55, ALogP 4.69, HBA 7, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
InChIKey: JFOXFEBHWQQLAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1
InChIKey: OEVQDEZPDAIMHG-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.76, ALogP 3.71, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2
InChIKey: OKBNMQXBQLZQEM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.38, ALogP 4.38, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NDDZUTXXLCVRJO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 412.45, ALogP 2.91, HBA 6, HBD 1, PSA 105.02, QED 0.58
Compound (SMILES): O=c1c2sc(-c3ccccc3)cc2nc2n1CCC2
InChIKey: ZDLCYTDOPMUUEJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.34, ALogP 3.07, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCN(CC(C)C)C(CCO)C2)s1
InChIKey: ZEMAHOYXOAHHGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.48, ALogP 2.58, HBA 4, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3C2=O)CC1
InChIKey: ZOIFKQYIMXRTOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.47, ALogP 2.97, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nc(C)co3)n2)cc1
InChIKey: AKDNRSWTYQHZQM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.43, ALogP 4.67, HBA 7, HBD 1, PSA 101.04, QED 0.55
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C
InChIKey: OXGLMYQYCBGNSL-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 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIKey: XLDLYOIHUDRJOB-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 337.38, ALogP 3.58, HBA 5, HBD 1, PSA 77.17, QED 0.55
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1ccccc1F)N2
InChIKey: WXXLTKXXCJRALK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnn2-c2ccccc2)cc1
InChIKey: XDBWKMIEQBYKDT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 390.46, ALogP 4.38, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: FKKTVVSOPXUAIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.8, ALogP 2.74, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1
InChIKey: WDERUWJPPGBPSP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.25, ALogP 3.99, HBA 1, HBD 1, PSA 32.86, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Br)ccc1Cl
InChIKey: WEJVRROOYASTLS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1cccs1
InChIKey: ACPFNRHMOAPTCY-UYRXBGFRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.42, ALogP 4.66, HBA 5, HBD 0, PSA 67.89, QED 0.45
Compound (SMILES): CCCc1nc2ccccc2n1CC(O)COc1ccc(C(=O)OC)cc1
InChIKey: SDMPIHMYTJZRLX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.43, ALogP 3.22, HBA 6, HBD 1, PSA 73.58, QED 0.62
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: XOYHFLYMYWLMQT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.38, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: DTCRRUVONQUHNA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: GXIYXTKEJHCQKQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.49, ALogP 3.56, HBA 8, HBD 0, PSA 75.17, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: ZCKWIRNYRQKPNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.32, ALogP 3.56, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: FFVJSEIVXHMZCF-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 384.43, ALogP 3.16, HBA 7, HBD 1, PSA 103.8, QED 0.85
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: LMCQRYZQZNPWBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.26, ALogP 2.21, HBA 7, HBD 2, PSA 93.3, QED 0.75
Compound (SMILES): CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: LYIAFKNSSVTFMF-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 373.33, ALogP 3.02, HBA 5, HBD 1, PSA 96.04, QED 0.65
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3OC)n2)c(OC)c1
InChIKey: CNLCEEFHXLHMIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: BZCGWZZKBUVMFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.51, ALogP 3.59, HBA 5, HBD 0, PSA 91.19, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZPTLKCGKSDZVKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.33, ALogP 2.67, HBA 5, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nc2ccccc2[nH]1
InChIKey: KESWNUVSHTYWKF-FMIVXFBMSA-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 347.32, ALogP 5.17, HBA 3, HBD 1, PSA 65.61, QED 0.52
Compound (SMILES): CCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)n(C)c1=O
InChIKey: BYQHYIAVLJVXKE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.38, ALogP -0.26, HBA 7, HBD 2, PSA 99.12, QED 0.75
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(NC2CC2)c1
InChIKey: NUOXESICGIOAOT-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 236.28, ALogP 1.54, HBA 5, HBD 3, PSA 93.22, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: SHQLILAPHBSSSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.43, ALogP 1.65, HBA 6, HBD 1, PSA 90.17, QED 0.76
Compound (SMILES): Clc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: UHXJSWYMYPPQFE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 296.76, ALogP 3.8, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Cc1cc(C)c[n+](-c2nc3ccccc3nc2[C-](C#N)C#N)c1
InChIKey: RWVKFLYTLLEGBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.34, ALogP 2.49, HBA 4, HBD 0, PSA 77.24, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1
InChIKey: XFHZTNILALEOOM-KPKJPENVSA-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 286.29, ALogP 1.18, HBA 5, HBD 0, PSA 71.79, QED 0.6
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1F
InChIKey: OVQSOYOMGYNKMK-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 = 77450 nM (pChEMBL 4.110000133514404)
Descriptors: MW 352.55, ALogP 4.08, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1
InChIKey: UEWZJBUREJJDAS-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.45, ALogP 4.24, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: NIVDDIMEGJOZQH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)c(OC)c2)cc1
InChIKey: KKLLPLUALCYGNH-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 485.54, ALogP 4.6, HBA 6, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): O=C(NN=C(S)Nc1ccccc1)c1ccc(O)cc1
InChIKey: YQIYQBBSEBSNQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.34, ALogP 2.43, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: CWCKYSOKAILEQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.31, ALogP 2.78, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(O)cc2c1=O
InChIKey: KDAWRGNYZOSWEM-NVNXTCNLSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.31, ALogP 1.96, HBA 5, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(-c3ccc(OC)cc3)cc2n1
InChIKey: YKVULCAYTVVGTG-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 327.34, ALogP 2.22, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c(OC)c1
InChIKey: LCJFQVLHABSCCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.58, ALogP 4.69, HBA 7, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C
InChIKey: BBONRUMFZAZRGU-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.43, ALogP 4.21, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21
InChIKey: DIBZHDBTRAKQCF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.23, ALogP 2.08, HBA 5, HBD 3, PSA 100.43, QED 0.56
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1
InChIKey: HCNNOCKFPVJTGT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 3.06, HBA 6, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): Cc1cc(OCCCn2ccnc2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: QYZPXXJLIRBNAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 261.28, ALogP 2.57, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1
InChIKey: QBLMOMSPAGSDFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 3.34, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1
InChIKey: VPZOMUQTPOXKRE-QINSGFPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 3.9, HBA 5, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3NC23CCN(Cc2ccccc2)CC3)cc1
InChIKey: CLJVAPKNGGBDKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.55, ALogP 5.06, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1nc2c(C(=O)NCc3cccs3)cnn2c(C)c1Cc1ccc(F)cc1
InChIKey: UDIYCHJJNVQNLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.48, ALogP 4.07, HBA 5, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(C(C)(C)C)c(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: OGJJQWLSFUFBML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.39, ALogP 3.96, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: TVICCQHQPDNKDM-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 433.25, ALogP 3.46, HBA 6, HBD 0, PSA 78.9, QED 0.53
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1cccnc1
InChIKey: BWOFUYLNEVGZJN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 2.63, HBA 6, HBD 1, PSA 52.83, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1
InChIKey: PSNYAXLMAMRIPM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.33, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: OTXFXUMCKWEVCV-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 435.28, ALogP 5.52, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CF)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: FLSAYDXYMINGNG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 350.61, ALogP 3.43, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCOCC3)cc2nc1C
InChIKey: LWMXBNUYZVHCFJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.34, ALogP 2.11, HBA 4, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): CCCN=C(S)Nc1ccc(Br)cc1
InChIKey: COAZFKKBVSGNML-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.2, ALogP 3.56, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cccnc1Cl
InChIKey: ICWPONHJHUMSHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.71, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): COc1cc(OC)c(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl
InChIKey: UZZQUYIQCNVESV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.89, ALogP 2.82, HBA 6, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(C)cc2n1
InChIKey: ZJOJZHUQQWDWER-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 193.21, ALogP 0.89, HBA 5, HBD 1, PSA 59.65, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1Cl
InChIKey: BLBBVELUXDOMAZ-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.89, ALogP 4.5, HBA 6, HBD 2, PSA 97.16, QED 0.37
Compound (SMILES): CCCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S
InChIKey: WKFAYNMFGPXVRK-ISLYRVAYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.76, ALogP 4.17, HBA 10, HBD 0, PSA 93.22, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: PUVUWENJZVADGI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.6, ALogP 4.57, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cl)cc1
InChIKey: ITMBTJQIAIYUHZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 265.76, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C
InChIKey: WDFRZWZVNXEEHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 4.52, HBA 8, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): Cc1cccc(OCc2nc(-c3nonc3N)no2)c1C
InChIKey: SXNJELGMFOBHMD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.28, ALogP 1.9, HBA 8, HBD 1, PSA 113.09, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1
InChIKey: BFLGVSVZOBXWKS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.3, ALogP 2.52, HBA 6, HBD 0, PSA 84.22, QED 0.55
Compound (SMILES): Cc1[nH]c(O)nc1C(=O)CCCCC(=O)O
InChIKey: QOKBZTDZIZMTMS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 226.23, ALogP 1.25, HBA 4, HBD 3, PSA 103.28, QED 0.5
Compound (SMILES): CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIKey: QVXYABHKTCBOPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.46, ALogP 2.92, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): NNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: WWOAAMJEUHUILM-DUXPYHPUSA-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 231.08, ALogP 2, HBA 2, HBD 2, PSA 55.12, QED 0.35
Compound (SMILES): CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIKey: MFSLIBUEKHTVDK-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 269.34, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: ONSMJHPITPCBTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: KDWCKAVDJBJVGF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1
InChIKey: ROXKXLXZZWKWMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIKey: KDTFQJQAMYQKRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.93, ALogP 2.74, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCOCCNC(C)CC.O=C(O)C(=O)O
InChIKey: ICMXYKATKIUDMT-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.85, ALogP 3.85, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1
InChIKey: GXFMQYFBUXJVSG-FPYGCLRLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 366.3, ALogP 3.66, HBA 4, HBD 1, PSA 81.47, QED 0.46
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1
InChIKey: NYKLFPUZVGXCLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.42, ALogP 4.33, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: OECHXMGVPRCCIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.34, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: ZEYZBSFUGHQPJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.36, ALogP 4.39, HBA 5, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1
InChIKey: WPHIVFUIORRPHV-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 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CSc1nsc(NC(=O)Cc2ccccc2)n1
InChIKey: FKPXPIKZDFLVLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.36, ALogP 2.44, HBA 5, HBD 1, PSA 54.88, QED 0.86