lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RUPJJPLLFSDCPN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.29, ALogP 3.85, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3sccn3c2Nc2ccc(C)c(C)c2)cc1
InChIKey: IXRMDTXVAPKUGR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O
InChIKey: IOVHUKMKECNXHV-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.41, ALogP 0.82, HBA 6, HBD 1, PSA 101.37, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1
InChIKey: CYFBYBKDBSTKOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.21, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1
InChIKey: DSRPMKKQDHXERE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.55, ALogP 4.11, HBA 8, HBD 1, PSA 103.7, QED 0.39
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2[N+](=O)[O-])n1-c1ccccc1O
InChIKey: GIFOXMIJOPYFEV-YPKPFQOOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.38, ALogP 4.17, HBA 6, HBD 1, PSA 98.26, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BVQNBGIFSSTTAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.82, ALogP 1.46, HBA 6, HBD 1, PSA 87.64, QED 0.87
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccccc2F)s1
InChIKey: IABGFGCHFSXSMN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.34, ALogP 3.77, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccccc2Br)c1
InChIKey: KSIILAKFVSXGRW-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 364.27, ALogP 3.8, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: ORCCIKBWWBFJKS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.59, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): CC(C)NCC[C@@H](O)c1cc2ccccc2o1
InChIKey: HTVNMYNZIULXPX-GFCCVEGCSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 233.31, ALogP 2.85, HBA 3, HBD 2, PSA 45.4, QED 0.83
Compound (SMILES): COc1cccc(CNC(=O)c2csc3c2CCCC3)c1
InChIKey: WBOLSASKMZZFLT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.41, ALogP 3.57, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cl.c1ccc2c(NCC3CCCO3)nc(N3CCOCC3)nc2c1
InChIKey: XJOYQBZPAVVQBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 2.06, HBA 6, HBD 1, PSA 59.51, QED 0.93
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c1
InChIKey: REAXVOIUGJEPKA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.52, ALogP 3.24, HBA 4, HBD 2, PSA 87.32, QED 0.7
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(C(=O)O)C1CC=CC21
InChIKey: FQMGHDYQCQVRST-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 2.44, HBA 4, HBD 2, PSA 92.47, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3cc(C(=O)O)oc3C)ccc12
InChIKey: AFKUGLYNSVXIGT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.38, ALogP 4.44, HBA 6, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WEAFUVMMNSMLJL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.02, ALogP 4.72, HBA 7, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: YSFJIPPXZLYXMY-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 364.81, ALogP 3.17, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1
InChIKey: LKHBFHAGPLPQJK-VZUCSPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.37, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): Cc1ccc(NC(S)=NNC(C)(C)C)cc1
InChIKey: NZYMPIGYJXJCMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.37, ALogP 3, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1
InChIKey: XJBNAGZFOCCCHZ-MDZDMXLPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 2.85, HBA 5, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1
InChIKey: WGICCZGJTWGSLT-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 385.49, ALogP 1.89, HBA 7, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Cl
InChIKey: HXTYXBPKEOXBGD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.91, ALogP 4.69, HBA 4, HBD 1, PSA 71.95, QED 0.7
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(Cl)c1
InChIKey: SEVYGTXKGDDXHV-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 441.83, ALogP 5.52, HBA 6, HBD 1, PSA 124.61, QED 0.36
Compound (SMILES): Cn1cccc1CN=C(S)Nc1ccccc1F
InChIKey: RRJUBLIIBZKSLM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 3.06, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
InChIKey: FATWATXXAJFBMN-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 499.6, ALogP 4.48, HBA 7, HBD 1, PSA 93.26, QED 0.32
Compound (SMILES): CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: DXOUPWUEJHBEGQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.41, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: AQABNQGRJQHTGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 2.69, HBA 6, HBD 1, PSA 110.37, QED 0.64
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1
InChIKey: GINQQBLQHJBPNW-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 447.49, ALogP 4.81, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: ZWBAQFXYMXGBEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.78, ALogP 4.57, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): COc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIKey: FRZIAIPAFVZFID-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8937 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.35, ALogP 3.29, HBA 9, HBD 1, PSA 151.66, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSc3nnc4ccccn34)ns2)cc1
InChIKey: XUDWOHGJDRHKLK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.47, ALogP 2.99, HBA 9, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIKey: ATKTXIXYCSAYSV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 2831.6 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.21, ALogP 3.64, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIKey: IBQIFKANSGCFMP-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 388.49, ALogP 2.25, HBA 5, HBD 1, PSA 82.61, QED 0.82
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccc(Cl)c1
InChIKey: WMOGAFSFMTWERV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.79, ALogP 4.15, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIKey: IBQIFKANSGCFMP-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 388.49, ALogP 2.25, HBA 5, HBD 1, PSA 82.61, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: YPWSVFOXVRZRPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.48, ALogP 4.28, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1
InChIKey: GAGWWGMLBIOJIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.15, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c([N+](=O)[O-])c1
InChIKey: IGWHUHHGKHELML-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 420.26, ALogP 3.33, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): Cc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1
InChIKey: ONXBLAONYPPALD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 290.39, ALogP 3.08, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIKey: YWCPFQSTQIPHPN-JYRVWZFOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.24, ALogP 3.01, HBA 6, HBD 2, PSA 128.98, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12
InChIKey: VMRUSQJJHDHSOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.67, HBA 5, HBD 0, PSA 61.03, QED 0.68
Compound (SMILES): CN1N=C(C(C)(C)C)CC1=O
InChIKey: QTLHXZDNJCSMMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 154.21, ALogP 1.25, HBA 2, HBD 0, PSA 32.67, QED 0.52
Compound (SMILES): CC(C)(C)n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIKey: PFGLFBGTTIDTIH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.32, ALogP 4.35, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIKey: IETQSVDOSPTKLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.51, ALogP 3.13, HBA 7, HBD 1, PSA 77.13, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: YWCATHFJTOJZPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 3.81, HBA 4, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N=C(S)NCc3ccccc3)sc2c1
InChIKey: LIFZRAWVHFKDII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.48, ALogP 4.4, HBA 4, HBD 2, PSA 46.51, QED 0.41
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1
InChIKey: LHYVAYLEGATWGU-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 322.41, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCN=C(S)N=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: SBUUMMQPJROXGF-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 372.88, ALogP 5.44, HBA 4, HBD 2, PSA 62.24, QED 0.27
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: CJHAIGOYALWBAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.56, ALogP 2.18, HBA 6, HBD 1, PSA 62.51, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1
InChIKey: BCQUFYXDPPNXHN-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 418.58, ALogP 3.65, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1
InChIKey: GGRKZCFKHYAAJB-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 5.56, HBA 5, HBD 1, PSA 84.4, QED 0.49
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: KEVVEIAHLIYEKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.94, ALogP 3.7, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)ccc1O.O=C(O)C(=O)O
InChIKey: RERMBFFHTYVUHQ-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 332.44, ALogP 2.67, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2cccc(Cl)c2)n1
InChIKey: ICYGBHBENYRPIZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.6, ALogP 3.57, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c(C)c1
InChIKey: VQUSWKMFHCIWAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Cc1ccccc1-n1nnc2c(=O)oc3ccccc3c21
InChIKey: KJQORRCKEQRHKP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.28, ALogP 2.84, HBA 5, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIKey: AVXCTAKHTFWYNB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 3.56, HBA 5, HBD 0, PSA 53.74, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c(C)c1
InChIKey: CFYUCVMWWSCWHI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 856.27 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.35, ALogP 2.22, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: ULVCNBUSOGQMDR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.4, ALogP 2.13, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)o1
InChIKey: AKWLWLXSBLWIHJ-GHXNOFRVSA-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 302.38, ALogP 3.39, HBA 5, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CSc3nc4ccccc4n32)cc1
InChIKey: WRNRNAJPWBNTPX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 3.47, HBA 5, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc[nH]n1
InChIKey: HWPXCAUZCUIEFE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.24, ALogP 1.38, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): COCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIKey: BMALUCCTGOZEKK-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 283.35, ALogP 2, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1
InChIKey: NWNRAAPUXYKKKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.46, ALogP 2.25, HBA 6, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): CCCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc(C(=O)OCC)c1C
InChIKey: XSODIGFHQVKDCJ-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.5, ALogP 3.49, HBA 8, HBD 1, PSA 99.52, QED 0.52
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GPDICJNIZMOBQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.39, ALogP 2.11, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2
InChIKey: GNXQDXRJRGHDDW-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 8981 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.22, ALogP 3.98, HBA 5, HBD 0, PSA 57.53, QED 0.77
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1.N.N.N.N
InChIKey: FZCXGHOJEQJLBJ-UAXIMCPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: PEBUPNOMTVMQHK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.51, ALogP 2.33, HBA 7, HBD 2, PSA 110.85, QED 0.74
Compound (SMILES): CN1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1
InChIKey: QOPQEWAUNUPGDM-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 322.36, ALogP 2.33, HBA 4, HBD 0, PSA 53.76, QED 0.51
Compound (SMILES): O=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1
InChIKey: OEODTIOFPCSLIN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.56, ALogP 3.2, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): CCOc1ncccc1C(=O)NCC1COc2ccccc2O1
InChIKey: UKDZRPQWPYWZHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 2.05, HBA 5, HBD 1, PSA 69.68, QED 0.91
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1
InChIKey: JXTWZTQQKSAVIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 4.63, HBA 4, HBD 1, PSA 60.7, QED 0.75
Compound (SMILES): COC(=O)/C=C1\SC(Nc2ccc(Cl)c(Cl)c2)=NC1=O
InChIKey: CHILQTLHZRNFJX-UITAMQMPSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.18, ALogP 3.09, HBA 5, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): CSc1ccccc1N=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YINCUMWULRUESF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.49, ALogP 3.09, HBA 4, HBD 3, PSA 84.55, QED 0.34
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21
InChIKey: AYXUWEOKICYNFO-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 425.3, ALogP 2.82, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: NNUXUSGXSYIHMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.43, HBA 7, HBD 1, PSA 94.05, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1
InChIKey: QVNBVNUAMSWNMT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(Cl)ccc1Cl
InChIKey: QYPJPMGJSCSGTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.2, ALogP 2.87, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2c1CCc1ccccc1-2
InChIKey: YXWQAIXEVLWLDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.39, ALogP 3.98, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN(CCO)CCO)nc(C)nc21
InChIKey: MZKIWKUHKWFRIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 2.44, HBA 8, HBD 3, PSA 99.33, QED 0.38
Compound (SMILES): Br.Cc1cccc(N2C(=O)SC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1
InChIKey: NCYZVLRBJFQQMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.56, ALogP 6.05, HBA 5, HBD 1, PSA 61.77, QED 0.4
Compound (SMILES): Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: ZWONDVVKHCDBOQ-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.47, ALogP 4.21, HBA 7, HBD 1, PSA 80.05, QED 0.48
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)C3CCCC(OC)C3)c(=O)c2cc1OC
InChIKey: KFNHNXJPPJQSFF-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 415.49, ALogP 2.96, HBA 7, HBD 1, PSA 91.68, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1
InChIKey: OCTKFLYJXZSLIG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.38, ALogP 3.98, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc(C2C(CC(=O)O)=C(O)C(=O)N2c2ccccc2)cc1
InChIKey: GHAMAABQYIMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.35, ALogP 3.07, HBA 4, HBD 2, PSA 87.07, QED 0.87
Compound (SMILES): CCCC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: ULTCHVCSGSYBFV-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 472.83, ALogP 6.41, HBA 4, HBD 3, PSA 78.21, QED 0.14
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C
InChIKey: XMOHKGKTNFBJNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 3.78, HBA 5, HBD 1, PSA 55.4, QED 0.85