lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12
InChIKey: SZYXMSGTJCXHPH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 3.37, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIKey: YXEKDQFHXUCBBE-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 415.54, ALogP 4.12, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: OKOSBTISJBOLTP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 4.63, HBA 5, HBD 1, PSA 56.67, QED 0.53
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: RMAUEDDTFPLXEY-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 400.21, ALogP 3.74, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1
InChIKey: STLLMKAYNPXGGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 4.01, HBA 5, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): COC(=O)C(CC(=O)c1ccc(Br)cc1)n1cccn1
InChIKey: NWUJMJBIAWNDDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.17, ALogP 2.63, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)NNc2ccccc2F)cc1
InChIKey: FIPQJCVHCSLGMW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.3, ALogP 3.15, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIKey: RSFIIOTVZILTGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.23, ALogP 1.53, HBA 5, HBD 1, PSA 91.42, QED 0.86
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2cccs2)on1
InChIKey: IPIDJZYBVMPTGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc(C)c(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C
InChIKey: LMMGQONIUATIPL-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 456.58, ALogP 6.37, HBA 4, HBD 1, PSA 36.47, QED 0.12
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)NCc1ccccc1OC
InChIKey: FVPQHDUJMGOBLU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.58, ALogP 2.98, HBA 8, HBD 2, PSA 115.85, QED 0.28
Compound (SMILES): O=C(O)c1nn2cc(CCO)cnc2c1Cl
InChIKey: DJSHWXLZXVHQLZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.63, ALogP 0.62, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIKey: NHEKJVCIFRKFBA-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 285.33, ALogP 3.46, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1
InChIKey: FFWUFVNXEUBKSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.41, ALogP 3.89, HBA 3, HBD 2, PSA 51.04, QED 0.7
Compound (SMILES): CCC(C)c1ccc(OCCn2ccnc2)cc1.O=C(O)C(=O)O
InChIKey: XWBDATHYQOHXTG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 3.48, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1
InChIKey: BGDDHMHJHBCPSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 76.22, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2snnc2c1
InChIKey: MNKKIPWXWQTNCM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1OC
InChIKey: ZVMZWJSCDZEIDC-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 508.39, ALogP 4.01, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)cc1
InChIKey: AHLCODGNSTVNLY-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  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 396.49, ALogP 1.53, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)c1C
InChIKey: NXQNGJCHNZULJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 4.19, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: YADASHMNTAXMBB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.9, ALogP 4.16, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12
InChIKey: SNBGJFLBMNUDEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.31, ALogP 3.35, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1
InChIKey: CEWRHOSGVUWVRV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.54, ALogP 2.35, HBA 4, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccc(C(=O)OC)cc1
InChIKey: XELGOEJECKFDLU-CPNJWEJPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 3.26, HBA 5, HBD 1, PSA 88.42, QED 0.33
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1
InChIKey: KHBANNCWVCAWBI-PTNGSMBKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 4.07, HBA 6, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1
InChIKey: VLDWDWRZHBBJLU-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 284.15, ALogP 3.51, HBA 4, HBD 1, PSA 61.03, QED 0.94
Compound (SMILES): Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIKey: MYARBVKHZWNBII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.88, ALogP 5.67, HBA 5, HBD 1, PSA 62.8, QED 0.61
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: MPFXTXBNFWRDTB-IFYQUOOLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 699.86, ALogP -0.46, HBA 15, HBD 3, PSA 209.52, QED 0.07
Compound (SMILES): Oc1nc(COc2ccc(Cl)cc2Br)nc2ccccc12
InChIKey: XYLYZMDDTYMEBC-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 365.61, ALogP 4.33, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): CCCCN(c1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: DQCQIFFHUSUURR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.34, ALogP 3.24, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cc1ccc(SCc2nc(-c3cccnc3)no2)cc1
InChIKey: OAGGHKTZJVPDPR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.36, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12
InChIKey: NJXPTNALCOHQGK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.89, ALogP 4.45, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): COc1ccc(NC(=N)Nc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1
InChIKey: RPUQYKCAAKVZGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.49, ALogP 4.25, HBA 6, HBD 4, PSA 103.15, QED 0.28
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1
InChIKey: IGEOUMPABSOMBU-FUKCDUGKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.43, ALogP 1.39, HBA 5, HBD 2, PSA 114.09, QED 0.81
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1ccccc1F
InChIKey: GOBPGGXHQWIWOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.5, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CC(C)Cc1cc(C(=O)NCCc2ccccc2)no1
InChIKey: NLDKVZGTYPLOGE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.35, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1
InChIKey: JDCBDIVEQMLPBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1
InChIKey: UYQAITQKGOMXCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.24, ALogP 3.68, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(N)=S)cc1
InChIKey: IETJMRDFWVXWMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 195.29, ALogP 1.41, HBA 2, HBD 2, PSA 41.29, QED 0.7
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccccc2C)c1=O
InChIKey: LWZQNUZCUYWGBU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.47, ALogP 3.17, HBA 5, HBD 0, PSA 61.07, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: KNIYTMDMZGATPO-GZTJUZNOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.38, ALogP 2.55, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccn2)c1
InChIKey: DFKAENWTQAZWHD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.41, ALogP 2.36, HBA 5, HBD 1, PSA 77.52, QED 0.8
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1CO)c1ccccc1
InChIKey: QQCWYIDJNFDUTE-ATVHPVEESA-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 340.38, ALogP 2.03, HBA 4, HBD 2, PSA 82.78, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: OXQLRWHGBGNNIH-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 376.46, ALogP 4.46, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=N)Nc1nc(C)cc(C)n1
InChIKey: VZGLGTUOFFDSFE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.42, ALogP 3.34, HBA 3, HBD 2, PSA 64.9, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1
InChIKey: PWGJQDFGCFHWLV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 11533 nM (pChEMBL 4.940000057220459)
Descriptors: MW 361.4, ALogP 3.8, HBA 5, HBD 2, PSA 81.78, QED 0.69
Compound (SMILES): Cc1ccc(-n2cnc3ncnc(-c4ccccc4)c32)cc1
InChIKey: FJRUPQZEHAMSRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: SSCHLLMRHZRHQK-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 410.5, ALogP 2.86, HBA 7, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIKey: STFNAPXAWAEXNC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.4, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1)Nc1nnc(C2CC2)s1
InChIKey: OXYPNTKVQHQDSE-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.4, ALogP 3.15, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XIJSWZYKEKNKCY-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 355.49, ALogP 1.94, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC
InChIKey: YOEKDBGJPDJSPD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.49, HBA 8, HBD 1, PSA 82.57, QED 0.52
Compound (SMILES): Cc1c(NCc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: RBRUNMCBCIQEMB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 2.97, HBA 5, HBD 2, PSA 67.64, QED 0.6
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc2n(c1=O)CCS2
InChIKey: COWHMGVDJSMPII-ONEGZZNKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 251.31, ALogP 0.61, HBA 6, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): CCOc1cc(NC(=O)c2cccc(F)c2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: NXUQOLIJASRJGP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.56, ALogP 4.56, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): CCc1ccccc1OCC(=O)N(CC)CC(=O)NCc1ccc(F)cc1
InChIKey: RSQVYCHSSTZOEW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.44, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCN(c3ccccc3)CC2)o1.O=C(O)C(=O)O
InChIKey: IKYWJDNOSWFBCN-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 256.35, ALogP 2.91, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC(CO)(Cc3ccccc3)CC2)c1
InChIKey: ZCHHIGZJMOCUSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.49, ALogP 3, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CNCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O
InChIKey: JEILQYZJCYDQNO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 271.39, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: LHDOHFGVTGMBDX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.52, ALogP 3.34, HBA 7, HBD 0, PSA 80.81, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: JYOSDMVKLIQZIR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.37, ALogP -0.16, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1
InChIKey: DSJBCAZKAGRZFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.61, ALogP 1.94, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: UFJGFNHRMPMALC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.32, ALogP 3.33, HBA 5, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1
InChIKey: QJTTZEMRSNNKTB-XXUDMDFOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 2.51, HBA 5, HBD 2, PSA 114.09, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: IJVVDBRDCKUZJA-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 419.55, ALogP 5.06, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): Cn1c(Oc2ccc(F)cc2F)c(C=O)c2ccccc21
InChIKey: RGESBTLCWJTUDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.27, ALogP 4.06, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)o1
InChIKey: MKZACRBXGLKRBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.31, ALogP 2.31, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): Cc1c2c(c(C)n1C)C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C2=O
InChIKey: ZASFZKQGAKTRCC-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 379.5, ALogP 3.79, HBA 3, HBD 1, PSA 54.34, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2
InChIKey: RJUNCTNJMPISAZ-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 344.42, ALogP 3.76, HBA 6, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): C=CCNc1oc(COc2ccc(C)cc2)nc1C#N
InChIKey: IFNQJHYWGFMCOC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.3, ALogP 3.03, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): O=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1
InChIKey: GCCNVCPDRHLNBJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.44, ALogP 2.31, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1cccc2sc(NC(=O)CSCc3ccccc3)nc12
InChIKey: DANKWMVUMSFTLF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.46, ALogP 4.48, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32
InChIKey: DHRKOJGGANVYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 4.47, HBA 4, HBD 2, PSA 61.37, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: JUHBAVDRLGEFCZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.4, ALogP 2.43, HBA 7, HBD 1, PSA 95.07, QED 0.59
Compound (SMILES): CCCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIKey: LSWZSXFGDDEGJK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.35, ALogP 2.65, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1
InChIKey: ZHSIQGCZRNVATM-CCEZHUSRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CC(C(=O)N1CCCc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIKey: NKNFPVOPLUIORL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1CCOC
InChIKey: IAQNFZTWPYOYGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.46, ALogP 3.96, HBA 5, HBD 1, PSA 55.73, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3cccc(Cl)c3)SC2)c1C
InChIKey: RNMBUROXTFEIFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.9, ALogP 4.38, HBA 6, HBD 2, PSA 78.84, QED 0.76
Compound (SMILES): CCN(C(=O)c1cc2cccc(OC)c2oc1=O)C1CCCCC1
InChIKey: FYLJCVRDHUVZFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: ZSTOVANBKFJIHV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 3.08, HBA 5, HBD 1, PSA 77.62, QED 0.48
Compound (SMILES): CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: FIIBZXMENRGGGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.51, ALogP 4.26, HBA 4, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)ON=C1c2ccccc2-c2ccccc21
InChIKey: GEPKWJCNDLTAMZ-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 329.36, ALogP 4.29, HBA 4, HBD 0, PSA 47.89, QED 0.42
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(F)cc4)cnc32)c1
InChIKey: GNYABQSVXARFBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.34, ALogP 2.17, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): CCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1
InChIKey: HOMHZRXKFFIZCA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.37, ALogP 2.86, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): COc1cc(-c2csc(N3CCOCC3)n2)cc(OC)c1OC
InChIKey: WJCPZTRMLONRDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.41, ALogP 2.67, HBA 7, HBD 0, PSA 53.05, QED 0.84
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1
InChIKey: DWLRRWJAGWDNHZ-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 366.17, ALogP 2.14, HBA 5, HBD 1, PSA 85.6, QED 0.84
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: IDVSLBSDOMDMTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.82, ALogP 4.34, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCCc1ccccc1
InChIKey: YTPTULOUXJQEMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 3323 nM (pChEMBL 5.478000164031982)
Descriptors: MW 347.37, ALogP 2.5, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1
InChIKey: ZJRKNAQJRRIYLN-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.51, ALogP 1.71, HBA 7, HBD 3, PSA 109.3, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)nc1C
InChIKey: IUUOOVWACRMKTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 2.31, HBA 10, HBD 1, PSA 116.07, QED 0.61
Compound (SMILES): COc1ccc(N2CCCC2=N)c(OC)c1.Cl
InChIKey: SZFXBRFSVYBISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 2.28, HBA 3, HBD 1, PSA 45.55, QED 0.85