lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(-c2ccc(=O)n(Cc3cccc(Br)c3)n2)c1
InChIKey: HZXOTOPJRGQSJQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4879 nM (pChEMBL 5.309999942779541)
Descriptors: MW 369.26, ALogP 4.34, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2
InChIKey: UWMDMCQMWLCEGN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.77, ALogP 4.47, HBA 4, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIKey: HREQOUGNQJNFMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.12, ALogP 3.52, HBA 4, HBD 0, PSA 56.24, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1O
InChIKey: HIMZCSWBHPCINI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.69, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: AGZXYOVDARRDBV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.76, ALogP 2.61, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CN(C)C=O.COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1[N+](=O)[O-]
InChIKey: WUJVOOZWVXXYRS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.47
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1
InChIKey: RIZCELMIGUAXHK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 5.27, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1.Cl
InChIKey: TVJGGDWONXGFSM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 3.55, HBA 5, HBD 2, PSA 63.49, QED 0.59
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O
InChIKey: LQHXGILWPPGSJV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.43, ALogP 1.37, HBA 9, HBD 1, PSA 126.28, QED 0.48
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nc3ncccc3O)c1=O)CCCC2
InChIKey: VGBMNVSPBFTZDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 3, PSA 104.45, QED 0.78
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/NNC(=O)c3ccccc3O)C(=O)NC2=S)cc1
InChIKey: PHPXTASWTZTZAR-LFIBNONCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.48, ALogP 2.08, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: OGCXNCGINLAPHU-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.51, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c(C)c1
InChIKey: OLABSXVTNYVZCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.82, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(O)nc2cc1OC
InChIKey: UBANTYMLABSVBZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 4.21, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): Oc1c(C(c2cccs2)N2CCC3(CC2)OCCO3)sc2ncnn12
InChIKey: OFTZQJACIBITLP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.48, ALogP 2.49, HBA 9, HBD 1, PSA 72.12, QED 0.75
Compound (SMILES): CCOc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)C2CCCO2)cc1
InChIKey: ZYBKBENVFFGRAH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.48, ALogP 4.06, HBA 6, HBD 1, PSA 81.12, QED 0.62
Compound (SMILES): Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1
InChIKey: RQWIKAIWLUIHOM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: FAMXMLGWWRDVLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.91, ALogP 3.4, HBA 5, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1cccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1
InChIKey: CWEAJHXLLCZARC-ZHZULCJRSA-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 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): Cn1c(SCc2ccccc2)nc2ccsc2c1=O
InChIKey: ZNDHTIWIGRVAMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.4, ALogP 3.29, HBA 5, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cc(Br)ccc2Cl)cc1N
InChIKey: FRVZFKKNLYOJBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.63, ALogP 1.91, HBA 7, HBD 1, PSA 104.28, QED 0.8
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c(OC)c1
InChIKey: NZWWAMXBUYZOBW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.84, ALogP 3.18, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(=O)N4CCOCC4)n3)cc2)cc1
InChIKey: UMOZYMVRVUNZME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.42, ALogP 1.87, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): CC(C)c1nc2oc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2
InChIKey: CGIAQJIPMXTYSJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.43, ALogP 3.15, HBA 7, HBD 2, PSA 93.3, QED 0.74
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(NCc2ccccc2)n1
InChIKey: ZXDFNGUSZJCZPH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.42, ALogP 3.63, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): COc1ccc2ccccc2c1C(O)c1nccn1C
InChIKey: YEHUPQKRHHAPKB-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 2.66, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: UCRCRNMAFUPPNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.39, ALogP 2.95, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3nc2O)c1
InChIKey: RPDGLMBDUGWSLJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.54, ALogP 3.73, HBA 9, HBD 1, PSA 128.4, QED 0.33
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: JNZUVUDUWHXGKI-MHWRWJLKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.45, ALogP 1.52, HBA 7, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1
InChIKey: DCPRBQKGRRCVLV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.8, ALogP 5.29, HBA 3, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1Cl
InChIKey: IPTAVRNPZDIQLC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.95, ALogP 6.01, HBA 5, HBD 1, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)c(C)o1
InChIKey: GKTOPKOFHOFTFU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 3.03, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1
InChIKey: LLIGLHYTXFHWLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.46, ALogP 2.97, HBA 6, HBD 1, PSA 102.68, QED 0.59
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1
InChIKey: WTNXIEOEMDPSKE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.55, ALogP 2.59, HBA 8, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): COc1ccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1
InChIKey: HTIXQBYFKXIBJR-NTUHNPAUSA-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  55850 nM (pChEMBL 4.252999782562256)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.52
Compound (SMILES): NC(=O)c1ccsc1NC(=O)C1CCCCC1
InChIKey: QOPUTUZZAFIRJE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.34, ALogP 2.37, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1
InChIKey: VWRJQFNTMGNHBE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.39, ALogP 1.71, HBA 9, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIKey: AZKLAVZPMHYNOT-BKUYFWCQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2cccs2)c2nc3ccccc3[nH]2)cc1OC
InChIKey: WLKUKVVCHULREC-QGOAFFKASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 4.57, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: OEGKZHICPGKSSX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.94, ALogP 4.21, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
InChIKey: QWNWUENDWKKSML-POTDNYQPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 543.41, ALogP 5.37, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: VJUGVVOGVWAGRV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 255.1, ALogP 2.76, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Brc1ccc(NC2=Nc3ccccc3CC2)cc1
InChIKey: XOIQLBAJZANGKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.19, ALogP 4.54, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3ncnc2-3)c1
InChIKey: VPNQRIINNCGTDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.36, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21
InChIKey: WEMRYTUZPHFMIQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 269.26, ALogP 3.08, HBA 5, HBD 0, PSA 65.47, QED 0.59
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1
InChIKey: UTLBAAZFGNDVIP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.6, ALogP 2.75, HBA 11, HBD 1, PSA 113.04, QED 0.4
Compound (SMILES): NC(=NOC(=O)c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: WSRPTFHJKXRCMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.32, ALogP 3.23, HBA 5, HBD 1, PSA 107.82, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: LQBQPDRQJSUGNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: LORLWUYVUNESLV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12
InChIKey: DGZRNUIBWGZCQY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.31, ALogP 1.65, HBA 10, HBD 1, PSA 120.33, QED 0.53
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BXGVSWPUZPIBFF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.54, ALogP 3.17, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 26581.3 nM (pChEMBL 4.579999923706055)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1.Cl
InChIKey: PXYAOIZZXACXHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.63, ALogP 5.14, HBA 6, HBD 2, PSA 88.32, QED 0.42
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC)c4ccccc4)CC3)c(C)o2)cc1
InChIKey: YOTKGXVAXWZDGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.65, ALogP 5.07, HBA 5, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1
InChIKey: FJCYPDFJUKXMTC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: NWEWDDXGNMBTNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.77, ALogP 2.37, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: XXHQQBJZACLQPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.96, ALogP 6, HBA 4, HBD 1, PSA 36.47, QED 0.14
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VZRANQWCTXAOHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.56, ALogP 4.93, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): COCCCn1c(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCCC2)c1C
InChIKey: VUWDOZJHPHSJJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.57, ALogP 5.35, HBA 4, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(O)cc1O
InChIKey: LDDWVJINSMJWQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.14, ALogP 3.12, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)C1
InChIKey: SJUNUJVHOPLROK-YBEGLDIGSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  2970 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 390.46, ALogP 2.65, HBA 7, HBD 1, PSA 88.43, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YLGNUGAHLUSIIH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.3, ALogP 3.13, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C1=O
InChIKey: GKDYSUKVEUYVEI-NTCAYCPXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.88, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O
InChIKey: JCUQLBFYUSWHNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIKey: OWUOQDAAMCGYJQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.49, ALogP 3.02, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IVSMUUVQRGVLRH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.52, ALogP 4.7, HBA 6, HBD 0, PSA 93.89, QED 0.17
Compound (SMILES): C=COCCn1c(=N)n(CCC)c2ccccc21.Cl
InChIKey: RYTQUJCLACHAIC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.33, ALogP 2.49, HBA 4, HBD 1, PSA 42.94, QED 0.62
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCCC(C)C
InChIKey: GZDNHUXWCZPKKW-GZTJUZNOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell Viability Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 372.47, ALogP 3.32, HBA 5, HBD 1, PSA 80.58, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: IKVPOLNVUFKFCV-LDADJPATSA-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 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: HCOWRJAOQBUTIE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.56, ALogP 1.34, HBA 9, HBD 0, PSA 94.6, QED 0.52
Compound (SMILES): C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1
InChIKey: LQLTXICPQFVKRR-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 48334 nM (pChEMBL 4.320000171661377)
Descriptors: MW 443.48, ALogP 4.33, HBA 8, HBD 1, PSA 96.53, QED 0.25
Compound (SMILES): O=C(COc1ccc(F)cc1)NN1C(=O)CSC1=S
InChIKey: BGUQCUVAPIZOBO-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.34, ALogP 1.1, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc23)cc1
InChIKey: OMRUCSXLPQAINA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.53, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: YFCXCCTXUPQDKU-BUHFOSPRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.38, ALogP 2.34, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: ZYHKWDNXTVQWKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.41, ALogP 4.49, HBA 6, HBD 0, PSA 65.97, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C
InChIKey: BQPQYRCBUNHGPV-UHFFFAOYSA-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 410.59, ALogP 4.02, HBA 7, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)CC1CCCO1
InChIKey: MVZRNDNJEBFNFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.48, ALogP 3.56, HBA 6, HBD 2, PSA 93.15, QED 0.62
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1
InChIKey: RKUYOAYQZMQNPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.89, ALogP 2.91, HBA 5, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccco2)n(C)n1
InChIKey: KZJKMZGGFAAZHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 61.67, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIKey: YFGYUHBGUJOOLX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.38, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1
InChIKey: SMKUKPVITGKCGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.39, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c(C)c2c1
InChIKey: UHANBJBBBGSTIG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.07, HBA 6, HBD 2, PSA 106.87, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C#N)c(O)nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIKey: BMQCEVMMDFTZMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.4, ALogP 4.22, HBA 7, HBD 2, PSA 104.19, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1
InChIKey: UBBXJGCKFHIHCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.63, ALogP 6.93, HBA 7, HBD 2, PSA 86.91, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1
InChIKey: IFEOXWGWFOMQDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): Fc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: HXHXWVPMFRBDSD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.26, ALogP 1.92, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC
InChIKey: FQQDZAYAVCRXJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.53, ALogP 4.67, HBA 8, HBD 0, PSA 57.13, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNc2ccc(F)cc2F)c1
InChIKey: BLOFRAZGMUZIPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.37, ALogP 4.31, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: YICIKZOAJUXQMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 2.56, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1
InChIKey: BYJYAJXBLJXBPO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.39, ALogP 3.88, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1
InChIKey: UAFXNQFVBUJRNR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.35, ALogP 2.04, HBA 7, HBD 1, PSA 100.16, QED 0.82
Compound (SMILES): O=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: QTPRVUJWBJZGNE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 0, PSA 65.14, QED 0.42
Compound (SMILES): CC1=CC(C)=Nc2cc(C)ccc2N1
InChIKey: IAJGXTBRJDRNCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 186.26, ALogP 3.42, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIKey: AXTIMGDLGCBLQL-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.86, ALogP 4.07, HBA 2, HBD 0, PSA 9.72, QED 0.77