lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1
InChIKey: QFTHLLAVANLWMG-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 360.46, ALogP 4.37, HBA 7, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): Cc1cc(O)nc2nnc(-c3ccc(Br)cc3)n12
InChIKey: ACEXFRCTIMNTHQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.14, ALogP 2.57, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): COc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: QOKHKPQVXZPGFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCOc1ccc(CC(=O)NCCc2sc3nc(-c4ccc(OC)cc4)nn3c2C)cc1
InChIKey: IFYRIOPQDGBIFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.56, ALogP 4.07, HBA 7, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): CCN(CC)C(=O)CC(c1ccccc1)c1ccco1
InChIKey: CSDKRFMEFOJJRL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 3.67, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)sc2c2ccccc21
InChIKey: DJDIWGAQEYGMAG-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 447.56, ALogP 4.21, HBA 6, HBD 0, PSA 54.78, QED 0.47
Compound (SMILES): Oc1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: BFZJGFQSMYAJRC-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 286.31, ALogP 2.91, HBA 6, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C
InChIKey: WOPLCANMUFWSGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.61, ALogP 2.09, HBA 6, HBD 1, PSA 82.19, QED 0.69
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: JJGCVMSIBAQARG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.33, ALogP 1.91, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): CCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1
InChIKey: OVASUHUMLNOQRP-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 393.6, ALogP 4.49, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1cc(OC)c(OC)cc1CNCCc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: AYQIMIKWKVIJRT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.38, ALogP 3.18, HBA 4, HBD 1, PSA 39.72, QED 0.76
Compound (SMILES): Fc1ccc(-c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1
InChIKey: ORCNVPYUFMDACI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.4, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): CC(=O)CSc1ncnc2c1oc1ccccc12
InChIKey: INEQFOBZBCLCQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.3, ALogP 3.06, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: DWKNCVSOUVQVMQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 430.66, ALogP 5.31, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)sc2c1
InChIKey: OPIYGEOPRPAEHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 3.41, HBA 7, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: XJAXSHZBMCNOSO-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 389.43, ALogP 1.67, HBA 5, HBD 0, PSA 100.83, QED 0.57
Compound (SMILES): Brc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIKey: LVVAKSBUEOTAAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.28, ALogP 4.85, HBA 6, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccnc2)c1
InChIKey: MSRBGACACMLQPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.41, ALogP 2.36, HBA 5, HBD 1, PSA 77.52, QED 0.8
Compound (SMILES): Cc1sc(N=C(S)Nc2ccc(F)cc2)c(C(N)=O)c1C
InChIKey: JOOGTKXESXSLHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.42, ALogP 3.63, HBA 3, HBD 3, PSA 67.48, QED 0.46
Compound (SMILES): CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12
InChIKey: JIFBZXPKPASYEE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.45, ALogP 1.77, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)C1
InChIKey: DMTDYLDCOWBUPW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 399.88, ALogP 3.56, HBA 7, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): CCCC/C=C/C(NC(=O)c1cccs1)c1ccccc1
InChIKey: PHJXWQBWAIVLJQ-XYOKQWHBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.44, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FACZQTHKNAWXCY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.53, ALogP 5.85, HBA 4, HBD 2, PSA 80.57, QED 0.52
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: LWUHZLYOQKOECQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.52, ALogP 3.46, HBA 9, HBD 1, PSA 117.59, QED 0.38
Compound (SMILES): CCCc1cnc2c(c1SCC(=O)Nc1cccc(C)c1C)c(=O)n(C)c(=O)n2C
InChIKey: SLBRMFPFLOFYMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.54, ALogP 2.93, HBA 7, HBD 1, PSA 85.99, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)c1nsc2ccccc12
InChIKey: LDEKXTICGMAENE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.35, ALogP 3.56, HBA 4, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIKey: MONVOJWUZOROQT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.52, ALogP 6.1, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIKey: VXCDTCFDGZMHTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.56, ALogP 6.51, HBA 6, HBD 1, PSA 101.51, QED 0.26
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IAEZPMDWRDZQSV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.43, ALogP 3.39, HBA 2, HBD 4, PSA 97.98, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: HRQXJJWQYKYFHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 2.91, HBA 6, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: PBEDSCNJJLEVCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1
InChIKey: HUBYVXIFXNYTLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.41, ALogP 3.56, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-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 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): O=C(NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1F
InChIKey: YEJLRMPKOFJASR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.85, ALogP 4.02, HBA 4, HBD 1, PSA 76.38, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)NCCSCc1c(F)cccc1Cl
InChIKey: RYSDFKZBJZMGFB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.87, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(C)c3)c2)cc1
InChIKey: YENUGHBNAPDZGC-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 375.42, ALogP 4.78, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: FXOJEEUPBLDWRK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.83, ALogP 4.67, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCOC(=O)c1sc2nc(C)c([N+](=O)[O-])c(COC)c2c1N
InChIKey: XMTQLKAXMWZBIF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.35, ALogP 2.42, HBA 8, HBD 1, PSA 117.58, QED 0.51
Compound (SMILES): Br.COc1ncnc2c1N=C1CC(C)(C)CC(NCCC(=O)O)=C1S2
InChIKey: FNUXFOGPULIBJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 2.76, HBA 7, HBD 2, PSA 96.7, QED 0.79
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccccc2)o1
InChIKey: GBXQNRXVJPVKJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.23, ALogP 3.38, HBA 3, HBD 0, PSA 60.72, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(C(=O)OCC)c1C
InChIKey: XZRRVPXLOOPVSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 577.68, ALogP 4.47, HBA 11, HBD 1, PSA 116.59, QED 0.22
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: ZKIZHBKUIJEGEO-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 297.41, ALogP 2.05, HBA 5, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-]
InChIKey: LAYJKDMDHKHXFD-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 352.45, ALogP 4.33, HBA 2, HBD 0, PSA 20.95, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: HWYHOBHDJJUTJK-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.48, ALogP 1, HBA 5, HBD 1, PSA 107.1, QED 0.73
Compound (SMILES): Cc1ccc(C2(c3noc(CN4CCC(c5ccncc5)CC4)n3)CCCC2)cc1
InChIKey: RPSOYZFVEBMXDL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.54, ALogP 5.01, HBA 5, HBD 0, PSA 55.05, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCC)cc2)nc1C
InChIKey: NKZKUVRIDUIGDC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.39, ALogP 3.77, HBA 6, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: XZTSWNYVPUVQJX-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 431.47, ALogP 0.88, HBA 10, HBD 1, PSA 117.22, QED 0.45
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1
InChIKey: PJEMWRFCQLTPQB-CLFYSBASSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.47, ALogP 3.18, HBA 6, HBD 0, PSA 65.82, QED 0.61
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: OQHADESYOQZULH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.54, ALogP 5.85, HBA 2, HBD 1, PSA 36.1, QED 0.42
Compound (SMILES): CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: JTZPGROTVOXVTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.54, ALogP 3.1, HBA 4, HBD 1, PSA 65.54, QED 0.63
Compound (SMILES): CC(C)COc1ccc(C(=O)OCCN2CCOCC2)cc1.Cl
InChIKey: YQTIALAWWHXMSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.39, ALogP 2.21, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: ITQYQYUSZHSEHY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.92, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: LBSGYJJKMLHJLG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.28, ALogP 2.32, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CCOC(=O)Cc1c(C)nc(-c2ccccc2)nc1O
InChIKey: RZPFHRZHWJQMTE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 2.26, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O
InChIKey: ARJGIMADJFBNPJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.46, ALogP 3.58, HBA 7, HBD 1, PSA 89.77, QED 0.56
Compound (SMILES): CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: MSFLQDJCSBIVMK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.5, ALogP 2.26, HBA 8, HBD 2, PSA 92.27, QED 0.7
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC
InChIKey: OQYBSZWHURQMAD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.52, ALogP 3.92, HBA 7, HBD 1, PSA 78.27, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CDIRCWPRCDNBHR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 274.27, ALogP 3.07, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): Cc1cc(O)nc(Sc2c(O)nc3ccccc3c2-c2ccccc2)n1
InChIKey: NZDKEWPGFOWNAT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.43, ALogP 4.56, HBA 6, HBD 2, PSA 79.13, QED 0.52
Compound (SMILES): Nc1nc(O)cc(Nc2ccccc2Cl)n1
InChIKey: OKEXHAWAMNCCIN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.66, ALogP 2.16, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)nc2c(c1O)CCCC2
InChIKey: KYWVTLXWGCGHHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 1.28, HBA 5, HBD 3, PSA 91.68, QED 0.78
Compound (SMILES): CCOc1cc(C(=O)Nc2cccc3cccnc23)cc(OCC)c1OCC
InChIKey: SJSALCCZOZQUQH-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 380.44, ALogP 4.68, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): Cc1ccccc1Oc1ncnc2sccc12
InChIKey: UVLLVTZTKIDMKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.3, ALogP 3.79, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccncc1
InChIKey: CKSCQMZIXQMQRR-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 491.55, ALogP 5.14, HBA 6, HBD 1, PSA 92.62, QED 0.34
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21
InChIKey: ZWYNNQSBWAQDOC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.47, ALogP 2.3, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-].[Na+]
InChIKey: GXOMMGAFBINOJY-ZTCLJSFKSA-M
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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1
InChIKey: XHNFAKQGACPDTB-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.92, ALogP 2.08, HBA 9, HBD 3, PSA 151.95, QED 0.53
Compound (SMILES): O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1Cl
InChIKey: MGQYSJIFRWWIJA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 329.74, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCN2CCOCC2)c1.Cl
InChIKey: FXVMNVFBGAGAGH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.49, ALogP 3.13, HBA 7, HBD 0, PSA 65.07, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: UZKHYFPSQMHMJX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.53, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1
InChIKey: UXHPJTUAFYTVJZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.33, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2C(=O)[C@@H]3C(C(=O)CCN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)cc1
InChIKey: YTCFAKPNWDJSQD-QUCCMNQESA-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 458.43, ALogP 0.96, HBA 8, HBD 1, PSA 133.29, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1C1Sc2ccccc2N=C2C1=C(O)c1ccccc12
InChIKey: YGTYJJWVABBPMV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.36, ALogP 6.71, HBA 4, HBD 1, PSA 41.82, QED 0.47
Compound (SMILES): O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1
InChIKey: SIWBAJCUIRFACZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.2, ALogP 3.86, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): c1ccc(CCn2c(C3CC3)nc3ccccc32)cc1
InChIKey: ODBCNXRWJIPLEA-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 262.36, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: YMHNFWOTIJSBPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.44, ALogP 1.48, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): CNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: PDXZLMVSGGBMDK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 302.77, ALogP 3.11, HBA 6, HBD 2, PSA 67.66, QED 0.78
Compound (SMILES): Cc1cccc2nc3c(nc12)-c1ccccc1C3=O
InChIKey: GRMXZXPXUQERMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.27, ALogP 3.15, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): CC(C)Nc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIKey: LDQGPWQZZFXLKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.48, ALogP 5.26, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)n3)cc2)cc1
InChIKey: IKGRBBKLXYPWHC-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 395.48, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: BBXINHGZPHIQQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 5.97, HBA 4, HBD 1, PSA 62.55, QED 0.39
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1cccc(C)c1)CC2
InChIKey: JWVIJFGABQNYIO-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 271.39, ALogP 3.51, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)o1
InChIKey: ILABVOISJHMHBA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2
InChIKey: DKMFEWIELGMQPE-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 347.44, ALogP 4.43, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): Cc1ccc(N2C(=O)CC(Cc3cccc(C)c3)C2=O)cc1
InChIKey: ZBEGBRJCMIWQNU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.37, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.81