lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: AODXRNZAQOVFRU-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: WFJIMRAEOLALEO-WOJGMQOQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.33, ALogP 2.97, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(F)cc2)c(=O)o1
InChIKey: TWTKKPWBRLUSME-VIZOYTHASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.24, ALogP 2.24, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: WSFJMFPZQOFPCL-JVWAILMASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.52, ALogP 4.97, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1
InChIKey: ATCDJYGJIQHRAN-QLJNEMMGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 4.61, HBA 5, HBD 0, PSA 55.04, QED 0.73
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIKey: LOPVZRLCZIXWIQ-OEAKJJBVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.39, ALogP 3.59, HBA 7, HBD 1, PSA 120.13, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O
InChIKey: OCUZJZTUDNDWAJ-OKCVXOCRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.55, ALogP 5.35, HBA 6, HBD 1, PSA 89.88, QED 0.22
Compound (SMILES): CCOc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: ZIYZYJVBANACFA-YYDJUVGSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 5.74, HBA 4, HBD 0, PSA 43.96, QED 0.45
Compound (SMILES): CCO/C(O)=C/C1=NC(C)(C)Cc2cc(OC)c(O)cc21
InChIKey: YMPLREOEWZFEDM-OVCLIPMQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.35, ALogP 2.96, HBA 5, HBD 2, PSA 71.28, QED 0.84
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: HAULLHNCCZHJRI-RDRPBHBLSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: HWFCJTQLOXHQHQ-VLGSPTGOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.28, ALogP 2.47, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ADXFRNKHMYIVPJ-OMCISZLKSA-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 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1
InChIKey: JKZPOYLJMODXNX-CXUHLZMHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Confirmation Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: BYBFFADTDWEVTC-MBTHVWNTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 494.52, ALogP 3.04, HBA 8, HBD 4, PSA 117.86, QED 0.23
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: SEHATWUVXASDQI-BZJDRLCUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.76, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C2=C(O)c3ccccc3CC2)c1
InChIKey: VUDZGEQJDDSEHB-WOJGMQOQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 4.21, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIKey: XVCGAQSERUNXEO-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccco1
InChIKey: WGZYMAVQZOPSBA-LUZURFALSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B using p-tyramine as substrate incubated for 15 mins by amplex red dye based microplate assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 224.26, ALogP 3.73, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1
InChIKey: VKABLMHTJPKPGN-XQNSMLJCSA-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 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.4, ALogP 3.67, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1
InChIKey: IYQCFMYJHAEKEY-DHDCSXOGSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 242.28, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIKey: REYUXAOUEHKDBX-LSFURLLWSA-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 374.87, ALogP 3.91, HBA 3, HBD 2, PSA 41.35, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIKey: WCQYZBJTRVFALE-AWNIVKPZSA-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 311.71, ALogP 3.97, HBA 6, HBD 0, PSA 98.64, QED 0.48
Compound (SMILES): Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIKey: BKMPLPYINULWHA-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 0.23, HBA 6, HBD 4, PSA 89.35, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: PQOZMMUSTZMNTC-UFFVCSGVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(O)c(OC)c2)c2ccccc2n1
InChIKey: YKHGELXHBXRFIF-JVWAILMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.49, ALogP 4.78, HBA 6, HBD 2, PSA 93.04, QED 0.32
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: KEPULMVYCWUGHG-GZTJUZNOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.42, ALogP 4.71, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(N/N=C\c1c(O)ccc2ccccc12)c1cncc(Br)c1
InChIKey: IWOHZWZWRCQEFS-JMIUGGIZSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): CCOC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIKey: AYSNRNQSZBVSDS-HZHRSRAPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.46, ALogP 4.5, HBA 5, HBD 1, PSA 64.85, QED 0.36
Compound (SMILES): O=C(/C(=N/N=C/c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1
InChIKey: PTPHBFWUIVDPAV-DAEAJKMYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 3.8, HBA 5, HBD 2, PSA 82.25, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: IGXHLCOSVWDNBY-SFQUDFHCSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.29, ALogP 0.76, HBA 6, HBD 2, PSA 88.38, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)c1
InChIKey: NPRJJAFUALVABT-VULFUBBASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: QJVJBHBNVMMIMD-AWQFTUOYSA-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 416.28, ALogP 3.12, HBA 6, HBD 1, PSA 75.66, QED 0.5
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)c1cccc(N)c1
InChIKey: ATVFCWZTRFEAQM-MWLSYYOVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.46, ALogP 5.37, HBA 5, HBD 2, PSA 76.19, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2cccc(C)c2)c(O)c1
InChIKey: UJOCDIJCGVFGHE-CPNJWEJPSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 297.4, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(N(CC)Cc2ccccc2)cc1
InChIKey: QYPSFPTUCHKUAX-PXLXIMEGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.51, ALogP 3.7, HBA 3, HBD 2, PSA 39.66, QED 0.33
Compound (SMILES): C[N+](C)(C)c1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1.[I-]
InChIKey: OJJFHJXNLMZDPS-CSFJJMQLSA-M
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 383.69, ALogP 4.56, HBA 4, HBD 1, PSA 61.07, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: CXDSOCHVMVPCDW-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.42, ALogP 4.15, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIKey: TYCSLEWFIFRTTH-PCLIKHOPSA-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 461.53, ALogP 3.56, HBA 10, HBD 1, PSA 108.98, QED 0.32
Compound (SMILES): COc1ccc(N/N=C(\C=O)C(=O)c2cccs2)cc1
InChIKey: UGVYPNCFEJCYCE-FOWTUZBSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 2.61, HBA 6, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1
InChIKey: ONMVXTDDUBDSIB-SRZZPIQSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.51, ALogP 3.74, HBA 7, HBD 0, PSA 59.72, QED 0.48
Compound (SMILES): COc1ccc(N/N=C(/N=Nc2nc(C)cc(O)n2)c2ccccc2)cc1
InChIKey: PYKBAXLXTFFKFP-PCIKRKQGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 4.06, HBA 7, HBD 2, PSA 104.35, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1cccs1
InChIKey: ISULXMXQGFOBNX-NTUHNPAUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.29, ALogP 2.13, HBA 6, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1
InChIKey: ZNQJYLXCHYRDNX-XDHOZWIPSA-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 309.42, ALogP 3.33, HBA 5, HBD 1, PSA 53.41, QED 0.51
Compound (SMILES): COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O
InChIKey: PAGIJQUQUHPMBS-LFYBBSHMSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O
InChIKey: LTWPRCKKDGFOBF-XHIXCECLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/NC(=O)c3ccccc3O)cc2c1
InChIKey: RSIWUSHFTQTAFQ-KEBDBYFISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): Brc1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: VZVXFHISDRFKJW-DKABEWEPSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.26, ALogP 5.17, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: CLDNIYANXXMZBC-ZMOGYAJESA-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 450.34, ALogP 4.58, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: HOCMMTZZDZSGGP-MFKUBSTISA-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 363.42, ALogP 5.84, HBA 3, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: ADFBGCZUZKLTKQ-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.75, HBA 5, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C
InChIKey: VBFFJWNXNVBUCF-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.31, ALogP 3.25, HBA 6, HBD 2, PSA 91.84, QED 0.43
Compound (SMILES): COc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LPCBGGNPTPHPAU-WGOQTCKBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: RFMFFQQHSHUMAP-BHGWPJFGSA-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 456.73, ALogP 4.59, HBA 4, HBD 2, PSA 75.07, QED 0.34
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1
InChIKey: BVUAQJINEZJNCE-JYRVWZFOSA-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 388.25, ALogP 3.03, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: QIKAXQVLNLCFNZ-AUEPDCJTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: LPEZOVFEHBQZGJ-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 3.92, HBA 6, HBD 1, PSA 80.62, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIKey: NWCCPXKNWSXKJM-LZYBPNLTSA-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 282.26, ALogP 2.53, HBA 6, HBD 1, PSA 93.55, QED 0.45
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccs1
InChIKey: YHGVHRFSRANAMU-MDWZMJQESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.36, ALogP 3.8, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIKey: DYWDCGDUMACISD-XDHOZWIPSA-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 323.42, ALogP 3.92, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1CC1CCCO1
InChIKey: XTOAWMVAZOOIGP-BZZOAKBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.52, ALogP 3.97, HBA 7, HBD 1, PSA 74.08, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2S)cc1
InChIKey: OTCHKWIOBAZAOG-YBFXNURJSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 3.3, HBA 5, HBD 2, PSA 63.58, QED 0.44
Compound (SMILES): Cc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: BPCUUELBULRONU-RELWKKBWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.39, ALogP 3.36, HBA 5, HBD 0, PSA 56.36, QED 0.72
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c(O)c1
InChIKey: ZTQOSHKVUPVEBA-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): CC(/C=N/NC(=O)Cc1cc(O)[nH]n1)=C\c1ccccc1
InChIKey: QKUNHPLRVLQSFK-PADWXVCOSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2528 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.32, ALogP 1.86, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: RKPVWVMSFURBEQ-DJKKODMXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.39
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O
InChIKey: YRQYVFWFKBBXCV-AWNIVKPZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 12416.01 nM (pChEMBL 4.909999847412109)
Descriptors: MW 323.33, ALogP 1.63, HBA 9, HBD 2, PSA 115.67, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(C)c1
InChIKey: RBKKKJWFRWVLQY-SRZZPIQSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.8, ALogP 4.95, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: SCEFRSOJJXXWMU-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.49, ALogP 2.88, HBA 8, HBD 2, PSA 107.42, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c([N+](=O)[O-])c1
InChIKey: MUXAWCSRHIYSPW-RGVLZGJSSA-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 366.33, ALogP 3.02, HBA 7, HBD 1, PSA 119.86, QED 0.41
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1ccncc1
InChIKey: MZISCFVURKJKCP-UFWORHAWSA-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 295.37, ALogP 3.02, HBA 6, HBD 1, PSA 63.06, QED 0.6
Compound (SMILES): O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: TYFHLNFSLBQEQI-HZHRSRAPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.48, ALogP 4, HBA 4, HBD 1, PSA 63.46, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: ALJIEVIJBAJISI-NCELDCMTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.43, ALogP 2.97, HBA 5, HBD 2, PSA 96.91, QED 0.49
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1-c1ncnc2sc(-c3ccccc3)cc12
InChIKey: FHLLSNOWUNQSQR-FSJBWODESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.64, HBA 7, HBD 0, PSA 82.99, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: NKPNHVBFTBWXHW-DHRITJCHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 47820 nM (pChEMBL 4.320000171661377)
Descriptors: MW 418.45, ALogP 3.18, HBA 6, HBD 2, PSA 101.91, QED 0.43
Compound (SMILES): CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12
InChIKey: DXOBFIGSOKZMEU-JFLMPSFJSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  31200 nM (pChEMBL 4.50600004196167)
Descriptors: MW 480.98, ALogP 4.95, HBA 4, HBD 3, PSA 103.42, QED 0.26
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KOXBMNHXCXHWIV-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.25, ALogP 3.34, HBA 6, HBD 1, PSA 85.19, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIKey: PIFLDHHUVGCABF-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.34, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIKey: KKVRXZVXWOZFBU-IWIPYMOSSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8020 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)c(F)c1
InChIKey: CFHBCHPPTGZOPK-WQLSENKSSA-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 264.71, ALogP 3.37, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: MZOWRDVJTQNQLQ-IUXPMGMMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.31, ALogP 2.66, HBA 9, HBD 2, PSA 166.43, QED 0.39
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIKey: WYFQUHVGJVDDRG-UZYLVVNOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 403.46, ALogP 2.32, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ILKGEOVHANZEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 201.25, ALogP 0.73, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): CCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GWLVKQMJYAXAFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 215.27, ALogP 1.12, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): C=CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: OYORSBMGLVESSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 213.26, ALogP 0.9, HBA 3, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): C#CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BWZTYHANPJYDDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 211.24, ALogP 0.35, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: NPOOGORKMVRNHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.31, ALogP 2.05, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FDNFXQNJWCRLJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 353.27, ALogP 2.61, HBA 3, HBD 1, PSA 69.39, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: CTOJDCKSBKGPMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.21, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JVASHKXODRIAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 308.31, ALogP 1.82, HBA 5, HBD 1, PSA 112.53, QED 0.67