lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: KFIYVEUYHJJSNG-SXGWCWSVSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.79, ALogP 2.87, HBA 5, HBD 1, PSA 101.67, QED 0.51
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccs2)n(C)c1C
InChIKey: UWHDIVYSYWNAEV-YPKPFQOOSA-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 310.4, ALogP 2.37, HBA 6, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccccc1
InChIKey: PVVBAGUAIVBWBE-UPINRHINSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.47, HBA 7, HBD 1, PSA 85.31, QED 0.37
Compound (SMILES): CO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YHCKWXPMSRPEKF-JXAWBTAJSA-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 347.34, ALogP 0.69, HBA 9, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C(F)(F)F
InChIKey: ZEYNACLITBLICX-LHHJGKSTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.25, ALogP 2.38, HBA 7, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: YXYBNAMSWOQJQG-OPEKNORGSA-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 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)s2)c2ccccc2n1
InChIKey: NNHCIFIEOHNHGT-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1
InChIKey: DICKQDCOOVAMTH-LDADJPATSA-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 309.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1O
InChIKey: QGGLCGBRBYFWPB-GBUMRVLUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.41, ALogP 1.38, HBA 5, HBD 2, PSA 79.39, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1
InChIKey: HSJMOYSGKJQCOK-MRCUWXFGSA-N
Target: General amino acid permease AGP1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25376
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically AGP1 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488790, AID488818]
Measurement: EC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.5, ALogP 4.92, HBA 3, HBD 0, PSA 46.5, QED 0.37
Compound (SMILES): Cc1ccccc1N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIKey: ACWIYMILUIVTKE-UFFVCSGVSA-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 401.88, ALogP 4.06, HBA 6, HBD 2, PSA 83.69, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1
InChIKey: OUFIWFMTINSGQF-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.37, ALogP 1.39, HBA 5, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): Cl.Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1
InChIKey: YAGPIZQYDVZNIF-PGCULMPHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.42, ALogP 3.78, HBA 8, HBD 2, PSA 91.47, QED 0.5
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccccc2)n1C
InChIKey: KDANUBQYZCPYAK-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.37, ALogP 2.98, HBA 5, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: IQYCJXZBMIAVSW-PXLXIMEGSA-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 353.47, ALogP 4.22, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): CN(/N=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: IWOAVJSKIPNPKL-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.89, HBA 4, HBD 0, PSA 34.06, QED 0.62
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: CHDRKZJGMVGURL-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.35, ALogP 4.47, HBA 4, HBD 2, PSA 65.96, QED 0.69
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2Cl)c(=O)o1
InChIKey: KQGNPEBRJDJPJP-VIZOYTHASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccc(O)cc1
InChIKey: GWEGZJUVNIMVDC-YBFXNURJSA-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 341.39, ALogP 3.17, HBA 6, HBD 2, PSA 87.72, QED 0.42
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCC2
InChIKey: PQDKZDOAEAIAGE-OVCLIPMQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.37, ALogP 3.92, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): CSc1nncn1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MPJZHQCBGIHRMN-WUXMJOGZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.28, ALogP 1.79, HBA 7, HBD 0, PSA 86.21, QED 0.36
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1/C=N/NC(=O)c1ccco1
InChIKey: YUSOZANRPRLVOT-UDWIEESQSA-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 368.26, ALogP 3.64, HBA 4, HBD 1, PSA 57.84, QED 0.44
Compound (SMILES): CCc1cc(/C(Cc2ccccn2)=N\O)c(O)cc1O
InChIKey: CCFPAUUMEAYRKP-LGMDPLHJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 2.48, HBA 5, HBD 3, PSA 85.94, QED 0.45
Compound (SMILES): N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1
InChIKey: CEUPTVNFWMHQJB-ZMERPEMGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.32, ALogP 2.35, HBA 6, HBD 2, PSA 118.41, QED 0.38
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=S)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)ccc2c1
InChIKey: LIPWYVNXMYDZET-TWKHWXDSSA-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 583.74, ALogP 3.42, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(Br)ccc1O
InChIKey: OFXQLUQMLVASEI-LZYBPNLTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CC/N=C1/Sc2nc3ccc(OCC)cc3cc2CN1CCOC.Cl
InChIKey: XKHYETZPYYGBKL-LTRPLHCISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.47, ALogP 3.56, HBA 5, HBD 0, PSA 46.95, QED 0.8
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc(Br)cs2)cc1
InChIKey: UZUDFVMVQQIRSJ-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.19, ALogP 3.65, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1
InChIKey: RUEBODAYVGBGIW-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.4, ALogP 4.32, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: CCAMNSFQNUUGRB-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.28, ALogP 4.17, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ZSICWDLOXQTADF-MFKUBSTISA-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 480.55, ALogP 3.55, HBA 6, HBD 1, PSA 121.98, QED 0.29
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1
InChIKey: LXWXXNAEICBAJF-GIJQJNRQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.82, ALogP 3.09, HBA 3, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1
InChIKey: ATLCZWDEYFPENC-VYIQYICTSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.4, ALogP 5, HBA 5, HBD 1, PSA 74.66, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2cccnc2)c1
InChIKey: KLGQQTFNYXCYNG-LZYBPNLTSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 326.34, ALogP 2.42, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): C/C(=N\Cc1ccncc1)C1=C(O)c2ccccc2C1=O
InChIKey: OGNQJGMJRHRBLV-YBFXNURJSA-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 278.31, ALogP 3.21, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1cccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c1O
InChIKey: MBGKJUFCKDORAQ-CAOOACKPSA-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 311.3, ALogP 1.68, HBA 5, HBD 3, PSA 107.54, QED 0.64
Compound (SMILES): CC(/C=N\NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1
InChIKey: JISNCSCWBDGERG-NQNNONOWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.41, ALogP 3.55, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: YJRXPJMPKSMMJK-WEQABYLISA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 2, PSA 83.7, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=c3\sc4nc5ccc(Br)cc5n4c3=O)o2)ccc1Cl
InChIKey: SSDANWONHVJNPV-NVMNQCDNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.75, ALogP 4.83, HBA 6, HBD 1, PSA 84.81, QED 0.38
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)c1
InChIKey: SSVFJKBFEZVCPG-BSYVCWPDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c1
InChIKey: NSZWRKFNXRBDMS-CYVLTUHYSA-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 396.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.67, QED 0.64
Compound (SMILES): COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1.O=S(=O)(O)O
InChIKey: GIKDPBZMGPXALF-NWBUNABESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CO/N=C/c1ccc(Oc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: UIBGZGQMTKXKIE-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.29, ALogP 3.68, HBA 5, HBD 0, PSA 73.96, QED 0.48
Compound (SMILES): CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIKey: REHMQQADKYVDHV-VXLYETTFSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7792 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.3, ALogP 3.46, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1O
InChIKey: RHLYNXCEDOTFSP-CXUHLZMHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 1.69, HBA 5, HBD 3, PSA 102.23, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1O
InChIKey: CZQNHMZPTYJMNZ-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): Cc1cc(N/N=C/c2ccc(N(C)C)cc2)nc(NCc2ccccc2)n1
InChIKey: CYJFBURBBCQKBM-HZHRSRAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.47, ALogP 3.91, HBA 6, HBD 2, PSA 65.44, QED 0.49
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: LKJHMFSAGKKMNI-VULFUBBASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.4, ALogP 5.92, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: OKUWPICMSLXCLZ-ZBJSNUHESA-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 412.45, ALogP 1.7, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: RUMGAFDJZMHIIS-WSDLNYQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.9, HBA 4, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=c1c(/C=N/c2cc(O)nc(S)n2)coc2c1ccc1ccccc12
InChIKey: UAYMKVKOOQOLLF-UFWORHAWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.37, ALogP 3.48, HBA 7, HBD 2, PSA 88.58, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IXVOERMHLPAIBO-MHWRWJLKSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.33, ALogP 1.46, HBA 8, HBD 1, PSA 106.02, QED 0.52
Compound (SMILES): CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1
InChIKey: REKZQHGSLDPAMG-RVDMUPIBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.42, ALogP 2.32, HBA 4, HBD 0, PSA 31.73, QED 0.63
Compound (SMILES): CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1
InChIKey: NNPZJJMJXISPLB-XQNSMLJCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.46, ALogP 5.01, HBA 3, HBD 2, PSA 45.65, QED 0.42
Compound (SMILES): Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C
InChIKey: KOKFXPFIJLSBNY-WYMLVPIESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.39, ALogP 2.69, HBA 3, HBD 1, PSA 29.32, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1
InChIKey: VOTSMEYTINJVEA-LSFURLLWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.57, ALogP 2.46, HBA 12, HBD 2, PSA 149.47, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1
InChIKey: AEDSOYQNRBGKFU-PTNGSMBKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.5, ALogP 1.51, HBA 10, HBD 1, PSA 126.9, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccccc1OCC(=O)N1CCCC1)C(=O)Nc1ccccc1F
InChIKey: XASZQGNYHHWPOW-YDZHTSKRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.42, ALogP 1.92, HBA 5, HBD 2, PSA 100.1, QED 0.43
Compound (SMILES): CC(/C=N/n1c(S)nnc1C1CCCCC1)=C\c1ccccc1
InChIKey: DYJLDAJLALHJNM-QQWZAAIYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.47, ALogP 4.55, HBA 5, HBD 1, PSA 43.07, QED 0.66
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: JYDBWIDHTFOVFZ-LPYMAVHISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.44, ALogP 2.77, HBA 7, HBD 2, PSA 109.1, QED 0.4
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C
InChIKey: WCDWVKDIUPIWPS-RELWKKBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.42, ALogP 1.78, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)ccc1O
InChIKey: YMTMOLJCTPWEQA-GIJQJNRQSA-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 334.34, ALogP 2.62, HBA 7, HBD 3, PSA 108.31, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3cccs3)[C@@H]2O)cc1
InChIKey: NOYLDTMLYBLBAU-ZACQAIPSSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.51, ALogP 1.25, HBA 6, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)C1
InChIKey: JFBLXKBDASLQMH-HZPDHXFCSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 2, PSA 71.84, QED 0.84
Compound (SMILES): O=C1COC[C@H]([C@H](O)c2ccc(NC(=O)c3cccnc3)cc2)N1
InChIKey: WDFYJHYXXDVRLA-GDBMZVCRSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.34, ALogP 0.88, HBA 5, HBD 3, PSA 100.55, QED 0.77
Compound (SMILES): Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1
InChIKey: MNAPDYFTWGRXFB-IEBWSBKVSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.88, ALogP 4.27, HBA 4, HBD 1, PSA 53.64, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccn2)C[C@H]2CN(C3CCC3)CCN12
InChIKey: GZSQDVLTMFGZPO-OAHLLOKOSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.38, ALogP 1.56, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): CC(=O)N1CCC(N2CCN3C(=O)N(Cc4ccccn4)C[C@H]3C2)CC1
InChIKey: HQGNWNWKODBVAV-GOSISDBHSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.46, ALogP 1.01, HBA 4, HBD 0, PSA 59.99, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccccn4)C3)nc2c1
InChIKey: JUQWACAANSKJFZ-AWEZNQCLSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 371.46, ALogP 3.01, HBA 6, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): O=C(NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)N1CCOCC1
InChIKey: RDBGWJMZLAGRHA-OAGGEKHMSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.39, ALogP 0.09, HBA 5, HBD 3, PSA 83.06, QED 0.7
Compound (SMILES): c1cc(-c2nnc([C@H]3CCNC3)o2)ccn1
InChIKey: RBACDHUYCHTGCT-VIFPVBQESA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 216.24, ALogP 1.21, HBA 5, HBD 1, PSA 63.84, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c([C@@H]3COCCN3)n2)cc1
InChIKey: LBDUHGOBZOMQGW-ZDUSSCGKSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 307.38, ALogP 1.14, HBA 5, HBD 2, PSA 84.08, QED 0.89
Compound (SMILES): COC(=O)c1cccc2nc([C@H]3CCN(Cc4ccccc4)C3)oc12
InChIKey: OBODXGAIDPOGJF-HNNXBMFYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.39, ALogP 3.6, HBA 5, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C[C@@H]3C[C@H](N(C)C)C3(C)C)no2)cc1
InChIKey: RUXQACUIJUNYNJ-KDOFPFPSSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 41541.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.43, ALogP 3.87, HBA 4, HBD 0, PSA 38.5, QED 0.84
Compound (SMILES): Cc1cccn2c(=O)cc(CSCC(=O)Nc3nnc(C(C)C)s3)nc12
InChIKey: HUHHIBPWDJWMAU-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.51, ALogP 2.85, HBA 8, HBD 1, PSA 89.25, QED 0.7
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1
InChIKey: DNMILVULBYAZQX-XYOKQWHBSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 285.28, ALogP 2.42, HBA 3, HBD 2, PSA 69.33, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)NCc1cc(C)n(-c2ccccc2OC)c1C
InChIKey: AXDCKMQGRUVMNY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 2.47, HBA 5, HBD 2, PSA 81.59, QED 0.74
Compound (SMILES): CCC(CC)C(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIKey: RKSHTXYGCQGHHS-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 19992.96 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.41, ALogP 2.27, HBA 6, HBD 0, PSA 78.14, QED 0.84
Compound (SMILES): CCC1CN(CC(=O)NCCN2CCCCCC2)c2ccccc2S1
InChIKey: LPGXCADCTCLHPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39114.02 nM (pChEMBL 4.409999847412109)
Descriptors: MW 361.56, ALogP 3.37, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C(NC[C@H]1CCCC[C@H]1O)c1ccc2nc(-c3ccco3)[nH]c2c1
InChIKey: BETBSEFZHYBIML-CZUORRHYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20993.04 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.4, ALogP 3.1, HBA 4, HBD 3, PSA 91.15, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2ccco2)OC1C(=O)NCC(C)C
InChIKey: GINXEZMIGSOOCU-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 0.92, HBA 5, HBD 1, PSA 84.14, QED 0.89
Compound (SMILES): Cc1ccc(C)c(-n2ncc(C(=O)NCC3COC(C)(C)O3)c2N)c1
InChIKey: PPGRHQYRZPWTBN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 1.95, HBA 6, HBD 2, PSA 91.4, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nn(-c2cccc(Cl)c2)c1C
InChIKey: CPIUFVZUGDYLDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.93, ALogP 3.53, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIKey: YKQYTTXZCOHTJM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.93, ALogP 3.53, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCOCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12
InChIKey: YSYBKOXYJJMPCW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 2.95, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nn(-c2ccccc2Br)c1C
InChIKey: GMEXBBQACBDHOU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.38, ALogP 3.64, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nn(-c2ccccc2Cl)c1C
InChIKey: PDIREYNDNOOBFA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.93, ALogP 3.53, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(C)c1CCC(=O)NCCS(C)(=O)=O
InChIKey: FNYOVCZDHNZFMX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.9, ALogP 2.24, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)c1ccco1)CC2
InChIKey: CCNSUPHLCCAIDQ-QWHCGFSZSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.37, ALogP 0.27, HBA 6, HBD 1, PSA 100.29, QED 0.79
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(C)C12CCN(C(=O)C(CC)CC)CC2
InChIKey: NPVUTTBRFBWBNZ-LSDHHAIUSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.47, ALogP 1.45, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)OC)CC2
InChIKey: MFCZUFGOKXZDBY-NXEZZACHSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 314.34, ALogP -0.4, HBA 6, HBD 1, PSA 96.38, QED 0.7
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)OCC)CC2
InChIKey: DFSDLZKVOABNPZ-GHMZBOCLSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.37, ALogP -0.01, HBA 6, HBD 1, PSA 96.38, QED 0.73
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)CC(C)C)CC2
InChIKey: POGUCGOHLLBWLV-ZIAGYGMSSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.42, ALogP 0.41, HBA 5, HBD 1, PSA 87.15, QED 0.75
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(S(=O)(=O)CC)CC2
InChIKey: VHYZDJGZHDRKRS-GHMZBOCLSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.42, ALogP -0.82, HBA 6, HBD 1, PSA 104.22, QED 0.67
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)CC(C)(C)C)CC2
InChIKey: XHFAGPXAPJFOGX-ZIAGYGMSSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.45, ALogP 0.8, HBA 5, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)C(CC)CC)CC2
InChIKey: PJYMWLRMFQSHEA-ZIAGYGMSSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.45, ALogP 0.8, HBA 5, HBD 1, PSA 87.15, QED 0.74
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)CC1CCCC1)CC2
InChIKey: LMCHPBSIDBLIEJ-HZPDHXFCSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 366.46, ALogP 0.94, HBA 5, HBD 1, PSA 87.15, QED 0.75
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)OC)CC2
InChIKey: MFCZUFGOKXZDBY-VHSXEESVSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 314.34, ALogP -0.4, HBA 6, HBD 1, PSA 96.38, QED 0.7