lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)nc(SCC2COC3(CCCCC3)O2)n1
InChIKey: LSFSUDIJYQUGTQ-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 296.39, ALogP 2.66, HBA 6, HBD 1, PSA 64.47, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc(O)cc(CSc3nc4ccccc4[nH]3)n2)nc2ccccc12
InChIKey: BZICWXZEDPRCOA-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 415.48, ALogP 4.35, HBA 8, HBD 3, PSA 112.5, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1
InChIKey: GILZWWFRXVLQSL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.26, ALogP 2.66, HBA 5, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(F)cc1)N2
InChIKey: MURWDTJGOWEUNM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.31, ALogP 2.74, HBA 6, HBD 2, PSA 81.9, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1
InChIKey: YUUDDSDSKCWRRW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.45, ALogP 4.46, HBA 6, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): CCN1CCN(C(c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: KAWOXDQFGFMAFS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.95, ALogP 2.89, HBA 6, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): COCCCN=C(S)N(CCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: JNXOFIKOAVNVDK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.56, ALogP 2.4, HBA 7, HBD 2, PSA 79.65, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: OMZPDYCJCHQSJB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.61, ALogP 1.87, HBA 7, HBD 1, PSA 91.42, QED 0.64
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
InChIKey: LDIUORFGWOBQBG-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 328.35, ALogP 3.44, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccco2)cc1C
InChIKey: AZSPPQJDEBDQDA-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 259.31, ALogP 2.71, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XFNPAIZZSYIWOY-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(C)c(F)c2)c2oc3ccccc3c2n1
InChIKey: TXABQNWRMRXOQC-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 381.43, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1
InChIKey: UZSRYNVWOXCPDV-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 443.5, ALogP 4.41, HBA 6, HBD 1, PSA 86.36, QED 0.46
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCC1CCCO1
InChIKey: ASRVQTWWWOAHJI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 418.9, ALogP 1.03, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CCCCN(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIKey: FCSYXBYCCWBYSU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.91, ALogP 4.59, HBA 4, HBD 0, PSA 63.16, QED 0.62
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIKey: OGENFRZTSJHHEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.92, ALogP 3.58, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: FTOPGVGTEHVJEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 2.93, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): Cc1ccc2nc(O)c(-c3noc(C(C)C)n3)cc2c1
InChIKey: YOBMVDVCDIJCFA-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 269.3, ALogP 3.42, HBA 5, HBD 1, PSA 72.04, QED 0.77
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1
InChIKey: GVEKAJLTABMZGU-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 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): Cc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WTNQYEWFIUPMJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): CC1CC(NS(=O)(=O)c2cccs2)CC(C)(C)C1
InChIKey: JILVXKZYSMHVED-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.45, ALogP 3.24, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccco1
InChIKey: RSKNLXDPEKIHGV-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 2.39, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIKey: YYPLTSZGZCLXHC-FNORWQNLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 1.58, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1
InChIKey: ATIPQIZIPFWXSA-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 288.35, ALogP 1.4, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: GWRPVMKQEIVDKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.51, ALogP 3.09, HBA 4, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: KRMRPXXGFMAIAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.39, ALogP 5.78, HBA 3, HBD 0, PSA 25.5, QED 0.6
Compound (SMILES): ClC(Cl)c1nnc(-c2ccccc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: SHUJUBURSFWLMQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 81530 nM (pChEMBL 4.090000152587891)
Descriptors: MW 355.23, ALogP 5.16, HBA 3, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1
InChIKey: HUDWMABWHZFEIK-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 366.42, ALogP 3.17, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YBDBZISKURRTLA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 278.33, ALogP 2.18, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccco2)no1
InChIKey: IUCCGTLEZPOBEU-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 298.3, ALogP 2.87, HBA 5, HBD 1, PSA 77.5, QED 0.78
Compound (SMILES): CN1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)N(C)C1=O
InChIKey: UENCAVYVYQRPKA-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 299.33, ALogP 1.52, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1
InChIKey: FTTLALLSNKHORJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.93, ALogP 4.25, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: KPHVHDJMBYAUEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.39, ALogP 3.16, HBA 6, HBD 1, PSA 75.59, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1
InChIKey: CVAJHNKOQRSORZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.51, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C
InChIKey: KLZBOPQBGJBTRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 2.39, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1
InChIKey: UACPDGXUCDIMPV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.46, ALogP 0.61, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2n1
InChIKey: QGVCWLLKDJWQQF-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 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIKey: RZTQSQOMANMZAY-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 295.36, ALogP 2.76, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): Cn1c2ccccc2c2nn(-c3ccccc3)c(=O)cc21
InChIKey: GIDGXCUQRIMOFU-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 275.31, ALogP 2.88, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1ccc(C(=N)NOC(=O)COc2ccccc2Cl)cc1
InChIKey: PUYBTWFYQDLCOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.76, ALogP 2.8, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): C=CCn1cccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1=S
InChIKey: VCDROWHEFPYWRS-JLHYYAGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.49, ALogP 5.6, HBA 3, HBD 0, PSA 22, QED 0.31
Compound (SMILES): C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
InChIKey: WSSJONWNBBTCMG-NEPJUHHUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: PXNPETXQSBYPPB-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 442.31, ALogP 4.11, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Cc1cc2oc(=O)cc(C)c2c(=O)o1
InChIKey: CLRUUBUGHDOXCJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 192.17, ALogP 1.36, HBA 4, HBD 0, PSA 60.42, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)COc2ccc(C)cc2)c1
InChIKey: FYVHREIZWBKBGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(CCNCc2cc(C)n(-c3ccc(OC)cc3)c2C)cc1.O=C(O)C(=O)O
InChIKey: UHZQGRKPCLOQEK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.49, ALogP 4.44, HBA 4, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): Cc1ncoc1C(=O)Nc1nccs1
InChIKey: VNRNUCJRGNRSSJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 209.23, ALogP 1.69, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): CN(C)CCNC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WUNYYXQFONGXED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.4, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3cccs3)c(O)nc2c1
InChIKey: UATBAFSQEUUOOO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 3.28, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)CCC3
InChIKey: MFADRCQAABXHDJ-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 362.5, ALogP 5.07, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)c1
InChIKey: RCTPQRLRNLGKTF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 2.78, HBA 6, HBD 0, PSA 56.59, QED 0.72
Compound (SMILES): C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIKey: IVPQDFFJOXYGFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.22, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1
InChIKey: KGOPMTXUSZSHEG-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 337.42, ALogP 3.78, HBA 3, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccccc3F)CC2)cc1C
InChIKey: XIWXBWCPXYRGJD-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 388.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CC(=O)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: VLFBMNZAKSLYOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.36, ALogP 3.33, HBA 4, HBD 0, PSA 58.45, QED 0.73
Compound (SMILES): CCCC(CCC)C(=O)NCCN1CCOCC1.Cl
InChIKey: FFNVWVZPZLDJQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.39, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCOc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)cc1
InChIKey: SXQYTOIPZDFLMY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.56, ALogP 5.69, HBA 4, HBD 2, PSA 63.49, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: RNQSQDKZDKJTJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.45, ALogP 3.89, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1
InChIKey: CVKCEGNTEYRDCP-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 350.42, ALogP 3.16, HBA 6, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(OCC)cc2)C3C1=O
InChIKey: CXPIITDWOPLHAK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.43, ALogP 1.37, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
InChIKey: INGBPGPHKBRDPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.4, ALogP 2.38, HBA 11, HBD 1, PSA 138.21, QED 0.26
Compound (SMILES): O=C(OCc1ccco1)c1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1S2
InChIKey: OBBJQVNYGLWSOF-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 486.51, ALogP 5.86, HBA 7, HBD 0, PSA 102.89, QED 0.19
Compound (SMILES): CC(C)OC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1
InChIKey: LAYSPIWBHGUEEU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.4, ALogP 3.6, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2nc[nH]n2)ccc1[N+](=O)[O-]
InChIKey: WHQDNDFEPCHKOL-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 247.21, ALogP 1.27, HBA 5, HBD 2, PSA 113.81, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NCC(=O)c1ccccc1
InChIKey: HLOKZYRVBWPFPO-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 343.36, ALogP 2.42, HBA 7, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(O)c(NC(C)=O)c2c1
InChIKey: XZABMVNOSCYVBT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.23, ALogP 1.84, HBA 3, HBD 3, PSA 74.35, QED 0.72
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIKey: AAFJMTJWSYZCLD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 300.43, ALogP 3.87, HBA 3, HBD 1, PSA 52.89, QED 0.84
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1noc2c1CCCC2
InChIKey: DDEUOHPSOVRHCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.27, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1
InChIKey: OYSNJOMMGLDRTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.4, ALogP 2.36, HBA 7, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(C)c3n2)cc1
InChIKey: WYQAGMVGCFMCMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 3.2, HBA 8, HBD 0, PSA 88.36, QED 0.52
Compound (SMILES): S=C(NCC1CCCO1)Nc1cccc(Cl)c1
InChIKey: PUCJTJJBQLUHQU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.79, ALogP 2.81, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): Br.CC1(C(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)CCC(=O)O1
InChIKey: CTYCVMPCDZIGPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.82, ALogP 2.88, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12
InChIKey: YXDOWHAOXOSSOW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.45, ALogP 3.54, HBA 7, HBD 0, PSA 94.91, QED 0.35
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC1=NCCS1
InChIKey: LKBNBUKERTUSSJ-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 250.32, ALogP 1.67, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIKey: AOEJRFGNFVCDHD-FLIBITNWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.43, ALogP 2.48, HBA 5, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1ccc2[nH]cnc2c1
InChIKey: NCFTVUOKUOWRPS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.18, ALogP 2.4, HBA 3, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]23)cc1
InChIKey: XTOUSQNIZWTQIR-KHWYTQFPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.41, ALogP -1.19, HBA 9, HBD 4, PSA 136.76, QED 0.46
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: IFIFAVZMHAIDCM-NQMKFHIASA-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 331.37, ALogP 0.58, HBA 5, HBD 1, PSA 87.21, QED 0.56
Compound (SMILES): CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)N1CCOCC1
InChIKey: QRJPVLNDTGDIAR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.54, ALogP 1.25, HBA 6, HBD 0, PSA 54.48, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIKey: QZUIQRACPQHJJM-MOPGFXCFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.5, ALogP 2.38, HBA 5, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)C)CC1
InChIKey: JTTWAWFMFQHIIG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.43, ALogP -1.39, HBA 4, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): Cc1ccc(C)c2nc(Cl)c(C#N)cc12
InChIKey: SXMZARFPNUVUNV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.67, ALogP 3.38, HBA 2, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3SC)C2)c(C)c1
InChIKey: BSIPWCMQFRAVKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.5, ALogP 3.86, HBA 5, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(Cl)c1
InChIKey: ACZZLCHXEZHZRO-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  670 nM (pChEMBL 6.173999786376953)
Descriptors: MW 234.13, ALogP 2.93, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1SC(=O)c1ccccc1OC
InChIKey: ODPYIOHOZXZFHR-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 393.46, ALogP 4.89, HBA 5, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2sccn2c1=O
InChIKey: JCPIGGMDKYYJBA-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 299.36, ALogP 1.73, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1
InChIKey: HXHRYNDOCAEFMT-HAVVHWLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.01, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C1C(=O)N(Cc2ccccc2)C(=O)C1C1(O)CCCC1
InChIKey: AZLBELZNTLQDJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 2.41, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1
InChIKey: GDZGRRZFXQCXCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.52, ALogP 4.43, HBA 7, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: YJBOFODASUMAHK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.36, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC
InChIKey: SKXUBCZIKHHMHG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79