lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)[nH]n1
InChIKey: RTVJLIRTEZUTGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.21, ALogP 3.5, HBA 4, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-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 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: BBOWCIBPWFIKLP-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.24, ALogP 2.64, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIKey: ZRAMXZNINKKYLS-IMUCOVGGSA-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 512.27, ALogP 4.71, HBA 4, HBD 1, PSA 59.28, QED 0.31
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl
InChIKey: OJKPDYDBMWJLBY-KEBDBYFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.77, ALogP 4.34, HBA 4, HBD 3, PSA 81.92, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIKey: XVMDUCPLYPUKEG-BUVRLJJBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl
InChIKey: HQTOYWBSZQFPMY-DJKKODMXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.84, ALogP 3.09, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: UHTSFBMRRRMYAO-RNXQGPNMSA-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 = 8991.59 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.81, ALogP 3.77, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-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 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1
InChIKey: QQTNMDHBCUMRPN-OVVQPSECSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-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 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(C)o3)nc3ccccc32)cc1
InChIKey: SCYNDFLUKQZIRA-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 4.54, HBA 6, HBD 1, PSA 72.42, QED 0.27
Compound (SMILES): C/C(=N/N=C(/C)c1cccs1)c1cccs1
InChIKey: CVPWLODMVVPHSM-FOIMCPNXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.38, ALogP 4.04, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1
InChIKey: UKUBDIUYWYGFFX-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 3.97, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): OC1(c2ccc(OC(F)F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: LBDHNFPYMBLBSB-CLCOLTQESA-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 417.44, ALogP 4.36, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1c[nH]c2ccccc12
InChIKey: FFRDHGGOWAUXHB-ZHZULCJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 3.49, HBA 3, HBD 2, PSA 74.32, QED 0.56
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccncc2)cc1
InChIKey: JSSCFAOMJYSWJY-NBVRZTHBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: ABJALCOAMMGTJD-JLHYYAGUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1
InChIKey: UFFXTUNZKANXPS-UDWIEESQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.35, ALogP 3.72, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: OTUSTVNINMSIJL-DHRITJCHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): CC(/C=N/NC(=O)c1[nH]nc2c1CCC2)=C\c1ccccc1
InChIKey: SDMGBHOUUPTIHJ-SIBNOYASSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: WLNJYQDLCJZJNS-SRZZPIQSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.33, ALogP 5.27, HBA 4, HBD 0, PSA 45.56, QED 0.43
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(O)cc1O
InChIKey: HVCMVKMQNUMIJL-RIYZIHGNSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9140 nM (pChEMBL 5.039000034332275)
Descriptors: MW 283.35, ALogP 0.93, HBA 5, HBD 4, PSA 86.11, QED 0.27
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MBMXWDHGHRXCPM-OQLLNIDSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.33, ALogP 1.04, HBA 9, HBD 1, PSA 128.36, QED 0.51
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: DVUVPUFNMDMYJB-LFVJCYFKSA-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 415.56, ALogP 5.13, HBA 7, HBD 1, PSA 72.81, QED 0.24
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: XEINMLXWTSFILX-NTEUORMPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.72, ALogP 4.13, HBA 2, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O
InChIKey: GLAYEDBBBULPPW-LSCVHKIXSA-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 344.33, ALogP 2.17, HBA 7, HBD 2, PSA 126.95, QED 0.47
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): CCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: QAMXGFXCUHYYMX-OEAKJJBVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.43, ALogP 3.82, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIKey: JWLFCUTXESSEDM-DHRITJCHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.48, ALogP 4.87, HBA 4, HBD 2, PSA 54.88, QED 0.32
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1ccccc1
InChIKey: XKESJILVCYFKRU-HYARGMPZSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.84, ALogP 3.71, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)cc1Cl
InChIKey: BYRBTEWOZLESMH-WYMPLXKRSA-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 438.91, ALogP 2.63, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)s1
InChIKey: LDKUMEMJKJMGBA-OVCLIPMQSA-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1
InChIKey: XXFYHFJWJOOBED-IPVGOPCVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIKey: YTEACULBQADDNM-BHGWPJFGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: KQDQBRUZHZMHIN-DYTRJAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.35, ALogP 3.17, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): O=C(N/N=C\C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(O)cc1
InChIKey: ABVOFARNOYTFSU-GRSHGNNSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 1.17, HBA 6, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C
InChIKey: VYCFWWCLHCCCHF-KBKYJPHKSA-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 483.9, ALogP 5.58, HBA 7, HBD 0, PSA 65.71, QED 0.25
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O
InChIKey: IYCOKGGYJHMKKR-QLKAYGNNSA-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 312.08, ALogP 1.54, HBA 7, HBD 1, PSA 106.44, QED 0.53
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1
InChIKey: HQNCBAFTTWGXIT-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O
InChIKey: XXTRUWVFGVLMKN-VXLYETTFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.43, ALogP 2.22, HBA 6, HBD 3, PSA 100.02, QED 0.49
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(Cl)cc1
InChIKey: CSEUTQNKXLGGLY-QBFSEMIESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.73, ALogP 2.48, HBA 3, HBD 0, PSA 34.36, QED 0.77
Compound (SMILES): CCOc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1
InChIKey: ILXUWARHWPIKKG-RGVLZGJSSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.89, ALogP 2.56, HBA 7, HBD 1, PSA 131.21, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccco2)cc1
InChIKey: JCBDBOWOQYOUJO-OQLLNIDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(Cl)cc1)=C(\O)OCC
InChIKey: NOLKRXQSIJCZRB-YGTQTKKHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 377.83, ALogP 3.91, HBA 7, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: ILUJXEZOVAYIFV-WYMPLXKRSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.54, ALogP 3.04, HBA 9, HBD 4, PSA 124.66, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIKey: BXYKSJCWPBHHTI-FYJGNVAPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.74, HBA 6, HBD 1, PSA 76.99, QED 0.31
Compound (SMILES): O=C(/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1
InChIKey: SJDYPECYTUTZRX-KSEXSDGBSA-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 394.3, ALogP 4.55, HBA 5, HBD 1, PSA 58.53, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/n1c(S)nnc1-c1ccccc1)OCO2
InChIKey: RMGAOSOUCVYZNR-CAOOACKPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.36, ALogP 2.75, HBA 9, HBD 1, PSA 104.67, QED 0.33
Compound (SMILES): COC(=O)C/C=N/NC1=NC(=O)/C(=C/C(=O)O)S1
InChIKey: CWZOQHRJEBPZED-MZTCIMCMSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.25, ALogP -0.28, HBA 7, HBD 2, PSA 117.42, QED 0.31
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccc(O)cc2)c2ccccc2)n1
InChIKey: BGKNOKXEAQVJKX-OOITXRBKSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 348.37, ALogP 3.75, HBA 7, HBD 3, PSA 115.35, QED 0.22
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: HOWOWTOHZFJXHL-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 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 89.53, QED 0.51
Compound (SMILES): O=C(/C=N/O)NCCCN1CCOCC1
InChIKey: PWYSNBTWGLQLER-DHZHZOJOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.25, ALogP -0.72, HBA 5, HBD 2, PSA 74.16, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: PFEWOUJKCIQNHM-LZYBPNLTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.16, ALogP 2.58, HBA 5, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1
InChIKey: PLWUUAKZHPPLRJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.75, ALogP 2.67, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1O
InChIKey: XQFSOUIKNCXTGR-YBFXNURJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.34, ALogP 2.97, HBA 4, HBD 2, PSA 70.92, QED 0.68
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(O)c3O)ccc21
InChIKey: LSKQZPPTIRKPAD-VXLYETTFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.37, ALogP 2.54, HBA 6, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)C1CC1
InChIKey: ACSNUPGSJBXXDR-WOJGMQOQSA-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 360.51, ALogP 3.72, HBA 6, HBD 1, PSA 57.59, QED 0.65
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)C1CC1c1ccccc1
InChIKey: VVVFAJGBMPGWSB-ADCWSOHQSA-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 290.37, ALogP 3.61, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2ccc(OC)cc2)o1
InChIKey: ULYGRPJTYCMTGK-WOJGMQOQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.4, ALogP 2.94, HBA 4, HBD 2, PSA 58.79, QED 0.37
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: YZJSIJDZAWLCQD-RGVLZGJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 2.76, HBA 5, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc2ccccc2o1
InChIKey: RHSUCWHAVBKWRM-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.45, ALogP 4.65, HBA 4, HBD 1, PSA 63.83, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1sc2c(c1C#N)CCC2
InChIKey: GHEFRMSTDBEUMV-DHRITJCHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 74.2, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O
InChIKey: UNNYCIADIRNASM-BULSJCKZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.42, ALogP 3.4, HBA 6, HBD 1, PSA 49.88, QED 0.74
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1
InChIKey: DLGPJPAZWZLENV-KNTRCKAVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 283.3, ALogP 3.72, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: SVNKYZJUZXETJS-YSURURNPSA-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 430.82, ALogP 3.93, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1
InChIKey: JROYKEIDAMWWMH-DYTRJAOYSA-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 356.49, ALogP 5, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIKey: GUSHJJVGBUVCGT-DJKKODMXSA-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 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1
InChIKey: LKPRWKRQXNNBDW-YJNWBYFYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 549.63, ALogP 4.4, HBA 8, HBD 0, PSA 93.57, QED 0.32
Compound (SMILES): C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1ccccc1N
InChIKey: DXFOFVKEIGYLHO-ZVHZXABRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 3.28, HBA 4, HBD 3, PSA 96.58, QED 0.43
Compound (SMILES): C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIKey: SDOAIZHQPATQLO-PXNMLYILSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.22, ALogP 3.39, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): Cn1nccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NQTWYHFMDIQHNF-MDWZMJQESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.25, ALogP 1.09, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)o1
InChIKey: IOULCBCYJNRBJR-AFUMVMLFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.43, ALogP 6.13, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2/CCCCC2C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PQAKPTKEEHCJHD-SILNSSARSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.5, ALogP 3.78, HBA 6, HBD 2, PSA 127.69, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1)c1ccccn1
InChIKey: MYNQQQXSMDMENI-KGENOOAVSA-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 367.41, ALogP 3.13, HBA 6, HBD 1, PSA 100.73, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/N=C/c2ccccc2O)cc1
InChIKey: NQSZXCSEOWBWRN-JYFOCSDGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.33, ALogP 2.91, HBA 4, HBD 1, PSA 48.19, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1
InChIKey: BEWLFZJTQJPUAX-LPYMAVHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.32, ALogP 3.73, HBA 5, HBD 2, PSA 89.02, QED 0.45
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccnc1
InChIKey: NKKVRRKNFUAEDW-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)ccc2OC)c1
InChIKey: HURFLGWZOULRLM-WJDWOHSUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 371.39, ALogP 3.13, HBA 6, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/C=C/c3ccccc3)n2)cc1
InChIKey: JTGMQEDQKBUKSW-IYYWNBDZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.43, ALogP 5.23, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: KKJHDXGTJWZPGZ-FKTOWYLZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.37, ALogP 2.83, HBA 6, HBD 2, PSA 105.86, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2C/C=N/NC(N)=S)n(C)c1=O
InChIKey: INTXUNSOAPQUHB-QLKAYGNNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.22, ALogP -0.98, HBA 8, HBD 2, PSA 112.23, QED 0.31
Compound (SMILES): C/N=C(\c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S
InChIKey: RELYFPCUSSMMOR-HEHNFIMWSA-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 380.54, ALogP 4.89, HBA 6, HBD 0, PSA 35.11, QED 0.36
Compound (SMILES): COc1cc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc(OC)c1OC
InChIKey: NJUFONRZJKYFCP-UYRXBGFRSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): CCOC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: ADQBRROTEVSXRT-YBEGLDIGSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.29, ALogP 2.58, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: QHIMKUBPMZTXEG-FVDSYPCUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.46, ALogP 3.62, HBA 5, HBD 2, PSA 92.93, QED 0.46