lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NKROVSWVXCCIHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.42, ALogP 5.73, HBA 2, HBD 4, PSA 48.78, QED 0.16
Compound (SMILES): COC(=O)c1c(N=C(S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCC2
InChIKey: ZWPGINLNSOSFIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.49, ALogP 4.88, HBA 6, HBD 2, PSA 93.83, QED 0.14
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCCC1=CCCCC1
InChIKey: WEVJTGIQMKLNNU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.4, ALogP 2.49, HBA 8, HBD 1, PSA 118.39, QED 0.27
Compound (SMILES): C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: JQMPUODLQGCJGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 2.52, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): CCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: BOLOBYUMAPYVRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.41, ALogP 3.39, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): CCC(CO)Nc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: MAOUXSDZINWWAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 2.01, HBA 7, HBD 2, PSA 85.09, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2ccco2)O1
InChIKey: LEHRTFFXYSXILL-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 365.39, ALogP 3.83, HBA 5, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): Cc1ccn2cc(-c3cc4ccccc4oc3=O)nc2c1
InChIKey: BJYYHHKSGZGCMU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 276.3, ALogP 3.42, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)NCC)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: LCGIPPCNDCDHCJ-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 390.58, ALogP 3.94, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(N1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SKNKIGYAGQNWSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.83, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=c1[nH]n(-c2ncnc3c2cnn3-c2ccccc2)c(=O)c2ccccc12
InChIKey: CGLILPLASVUZRR-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 11644 nM (pChEMBL 4.929999828338623)
Descriptors: MW 356.35, ALogP 1.81, HBA 7, HBD 1, PSA 98.46, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccco2)cc1
InChIKey: ONZUEIZLHVWHGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.47, ALogP 3.9, HBA 7, HBD 0, PSA 91.4, QED 0.61
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3cnn(-c4nc5ccccc5s4)c(=O)c3Cl)CC2)c1
InChIKey: VOWCHFVIRONTHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.98, ALogP 4.44, HBA 7, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1
InChIKey: SADNDOKDHKTOMC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 4.27, HBA 6, HBD 1, PSA 84.22, QED 0.76
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nccs1
InChIKey: CSHIPZQPEWKALP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.38, ALogP 2.14, HBA 6, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: STUXGHBBVDQONL-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 274.36, ALogP 3.3, HBA 4, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC(C)C)c(C)o2)c1
InChIKey: CGNPCWDCNXIDCJ-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 394.49, ALogP 2.74, HBA 6, HBD 1, PSA 98.5, QED 0.7
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIKey: BCHGWKSLRABHQC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.02, ALogP 6.66, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1
InChIKey: SBFFQTUKPKGDRO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.52, ALogP 3.5, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: RKDGAONZEPYEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.27, ALogP -0.42, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: UOPZITBUCPJPRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: FMDLVZUWUFDOQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441, ALogP 6.87, HBA 5, HBD 0, PSA 33.2, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: KPUQWJIQTXKGFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.21, ALogP 3.06, HBA 6, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: RTEYNSPYDSLPHA-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 350.42, ALogP 4.72, HBA 4, HBD 2, PSA 67.37, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl
InChIKey: BZLWEOUZAHROCJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 451.98, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
InChIKey: YOITXZAAYFKPDM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.7, ALogP 7.49, HBA 4, HBD 3, PSA 73.44, QED 0.23
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIKey: GBAPKZNVMQWAOT-NTCAYCPXSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 3.15, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: LAVLCOBDPUMJDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.23, ALogP 4.1, HBA 3, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc1O
InChIKey: WRNBIKSFALQELI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.89, ALogP 3.6, HBA 8, HBD 1, PSA 104.71, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1
InChIKey: PBETYHAXCJUVLE-RSRLYEDJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.39, HBA 4, HBD 1, PSA 75.26, QED 0.52
Compound (SMILES): Cc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIKey: UVUOCBBYYXDFOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.24, ALogP 4, HBA 4, HBD 0, PSA 53.75, QED 0.62
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: IDSGYWPTICJOGF-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.41, ALogP 4.15, HBA 7, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KDIZSMIMMUFGBN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1
InChIKey: AWDCJFHYBSNKEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.95, ALogP 3.59, HBA 5, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCC2(CC1)OCCO2
InChIKey: KNQRFJRNEDUILA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.41, ALogP 2.66, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-WQLSENKSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(/C=C\c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-FPLPWBNLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): Cc1ccc2c(n1)sc1c(-c3ccc(Br)cc3)c(C#N)c(N)nc12
InChIKey: HUFGYAIQYQEZGY-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 395.29, ALogP 5.04, HBA 5, HBD 1, PSA 75.59, QED 0.49
Compound (SMILES): CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1CC
InChIKey: PNPZPOAVLGBNER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 4.26, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1Cl
InChIKey: CVUFZOYMERKZRC-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 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: SSVSRXVQUKQNCA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccccc1
InChIKey: GTMMTBRIQNBHKP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8980 nM (pChEMBL 5.046999931335449)
Descriptors: MW 344.32, ALogP 2.04, HBA 7, HBD 2, PSA 118.77, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: YLXJOFDLKOXOKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.97, ALogP 2.59, HBA 5, HBD 1, PSA 72.96, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: VNWORGNXGOJGEZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.57, ALogP 2.89, HBA 7, HBD 2, PSA 96.39, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C
InChIKey: BVJMCVUCSGLWDW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.41, ALogP 2.01, HBA 6, HBD 1, PSA 85.46, QED 0.5
Compound (SMILES): CC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnnn21
InChIKey: SVXGCWXJFFXUDN-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 357.42, ALogP 2.84, HBA 6, HBD 0, PSA 65.08, QED 0.55
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N
InChIKey: VHJJCZMILNGKLL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.53, ALogP 1.3, HBA 8, HBD 2, PSA 104.72, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CCl)no1
InChIKey: DXJICGSIRAJIDN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 174.59, ALogP 1.16, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(N=CNOCc1ccc(Cl)cc1Cl)NOCc1c(Cl)cccc1Cl
InChIKey: XMFZRFUHINORMI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 437.11, ALogP 5.19, HBA 3, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): CC(C)c1ccc(O)c(N)c1
InChIKey: WXULIANDWRYTKZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 151.21, ALogP 2.1, HBA 2, HBD 2, PSA 46.25, QED 0.48
Compound (SMILES): Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: WXFFLYLXDMTJAK-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 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
InChIKey: MIZAMMMIJWGESM-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 334.45, ALogP 2.63, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc3cccnc23)cn1
InChIKey: GCOOYPQZOTUDRJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.29, ALogP 2.59, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1
InChIKey: VTNCNCUMJSHYAA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.94, ALogP 6.94, HBA 6, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1
InChIKey: ZOLHTIXDWSGWAP-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 328.39, ALogP 3.29, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1
InChIKey: WHTKINMLPLRGKM-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 290.32, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCCCCC/C(C)=C1/SC(=S)NC1=O
InChIKey: BACSRAZDDCGUQS-CMDGGOBGSA-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 243.4, ALogP 3.38, HBA 3, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: SUEDPLSNXHDQJF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 294.36, ALogP 2.54, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2)s1
InChIKey: AVMXXESPIRVLPS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.48, ALogP 4.49, HBA 5, HBD 1, PSA 57.05, QED 0.74
Compound (SMILES): N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1
InChIKey: NBPYPVKMRZJRLR-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 326.34, ALogP 2.69, HBA 7, HBD 1, PSA 101.04, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1
InChIKey: QIRPQRUYXYRWSJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCOC(=O)c1c(-c2ccsc2)csc1N
InChIKey: TWYUHKOUAMWNON-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 253.35, ALogP 3.24, HBA 5, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XJYHSFUVRQJKOT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.91, ALogP 3.93, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccccc3)cc2)cc1
InChIKey: YQPCMSBXQXXFQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.48, ALogP 4.06, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1
InChIKey: FBNGAGCTOBRTFJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.3, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1
InChIKey: QTKJZUCPWRIVPZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.31, ALogP 2.68, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: HCNLDGTUMBOHKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CCn1nc(C)c(Br)c1C
InChIKey: VCTJKFKVZDECBI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.33, ALogP 3.38, HBA 7, HBD 1, PSA 57.76, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ncc(Cl)cc1Cl
InChIKey: FYURVYYBANSENP-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 468.37, ALogP 5.64, HBA 6, HBD 1, PSA 80.66, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIKey: UYEYPATYXUVPQG-ODLFYWEKSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 436.85, ALogP 4.7, HBA 4, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): Nc1nnc(S)n1N=C1C(=O)Nc2ccccc21
InChIKey: PRKCMWUATRLCBA-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 260.28, ALogP 0.35, HBA 7, HBD 3, PSA 98.19, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC
InChIKey: BENFIQSABZDVAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): CCN(CC)CCNc1nc(-c2cccs2)c(CC(=O)O)s1.O=C(O)C(=O)O
InChIKey: SMBHSWVYWYNDSD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.49, ALogP 3.25, HBA 6, HBD 2, PSA 65.46, QED 0.73
Compound (SMILES): COC1CCN(C(=O)CC2C(=O)NCCN2CC(C)(C)C)CC1
InChIKey: NZJVXVYMYJGKFE-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 325.45, ALogP 0.86, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C
InChIKey: WHVBXRMNFAHENC-SFQUDFHCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.44, ALogP 3.28, HBA 4, HBD 1, PSA 67.05, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1
InChIKey: OKUUCTJPQJBHRR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.55, ALogP 5.42, HBA 7, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: ZQYXEANUCWAXDL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 467.57, ALogP 1.18, HBA 9, HBD 1, PSA 123.49, QED 0.43
Compound (SMILES): CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: XUVHWWHRMKGYMV-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 328.4, ALogP 2.78, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2cccnc2)C1
InChIKey: YMDIOEQCQLSZQW-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.93, ALogP 4.23, HBA 5, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): O=c1c2ccccc2sc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12
InChIKey: RXWYDJGIPKMRIN-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 392.48, ALogP 4.66, HBA 6, HBD 0, PSA 65.1, QED 0.48
Compound (SMILES): COCCN=C(S)NN=C1CCCCCC1
InChIKey: HUNRLTPXXMDYGU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.38, ALogP 2.22, HBA 3, HBD 2, PSA 45.98, QED 0.2
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIKey: CNYGFPPAGUCRIC-UHFFFAOYSA-L
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.47, ALogP 4.39, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: GURBBFVQHCWHMJ-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.85, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COn1c(SCc2ccc(C)cc2C)nc2ccccc2c1=O
InChIKey: PZGMHQWYGZWQMO-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 326.42, ALogP 3.36, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIKey: GRPFFRUWJFDTTI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.51, ALogP 2.58, HBA 7, HBD 1, PSA 97.83, QED 0.66
Compound (SMILES): COc1ccc(OC)c(N/C=C/C(=O)c2ccccc2)c1
InChIKey: HHDHYFWVOOMKRY-ZHACJKMWSA-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 283.33, ALogP 3.51, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: SBUHIFVNJTZZLL-VOTSOKGWSA-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 317.33, ALogP 2.71, HBA 5, HBD 2, PSA 97.41, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)N2CCn3c2nc2ccccc23)cc1
InChIKey: DFTBODKHIZJKOZ-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 308.34, ALogP 3.1, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OC
InChIKey: NDVPDWNOBZMBJE-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 362.45, ALogP 5.49, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: AJQCKNBBHOVJGO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 309.44, ALogP 4.15, HBA 4, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2ccc(C)s2)C1=O
InChIKey: CKTIARXUFCVGMF-ZROIWOOFSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10053 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 4.31, HBA 5, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)NCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IXMCCXLTSCSUEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: TXIAXKJMKHVHHY-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 381.46, ALogP 3.82, HBA 6, HBD 0, PSA 68.46, QED 0.63