lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)CC1
InChIKey: WDMQJMVDLGWOBV-NRFANRHFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.55, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NC1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: XZTKZSDVEQGNRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.42, ALogP 2.62, HBA 5, HBD 1, PSA 93.6, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1
InChIKey: UZBLYDKXPZUIQZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.59, ALogP 6.2, HBA 2, HBD 2, PSA 31.39, QED 0.22
Compound (SMILES): COC(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C
InChIKey: YDBPRZRVBHRGCQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.29, ALogP 1.59, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)o1)CC(=O)N2
InChIKey: UCYSIOYSOBXRAJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.31, ALogP 3.08, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N([C@H](COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIKey: QUPNQBVJEGIXRI-SANMLTNESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 545, ALogP 5.86, HBA 3, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Br)cc1
InChIKey: MDZBIMPYXZWHLK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.24, ALogP 4.57, HBA 3, HBD 0, PSA 41.79, QED 0.74
Compound (SMILES): NNc1nc2c(F)cc(F)cc2s1
InChIKey: LAENBFICDUZEPJ-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 201.2, ALogP 1.86, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): COC(=O)c1ccc(COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)o1
InChIKey: APPKDJFEFITDLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 4.15, HBA 5, HBD 0, PSA 68.98, QED 0.58
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UDJLUJZUDPOEGL-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Cl)cc1Cl)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: APQNTBCJKKGZJG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.21, ALogP 4.2, HBA 5, HBD 3, PSA 112.28, QED 0.44
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)c1
InChIKey: VSRJWWZHYGEODT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.42, ALogP 4.21, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIKey: PCVVSFGHNIMERT-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 311.3, ALogP 3.37, HBA 5, HBD 2, PSA 101.28, QED 0.57
Compound (SMILES): C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1
InChIKey: HDNDTJPDOKBKHG-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.37, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): CON1C(=O)C(=O)N(OC)C(C)(C)C1(C)C
InChIKey: PEXDOMQUIXFGBK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.26, ALogP 0.34, HBA 4, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIKey: ZGEBMQLGBQPFIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.84, ALogP 2.44, HBA 9, HBD 1, PSA 117.46, QED 0.57
Compound (SMILES): COc1ccccc1NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIKey: PCFGRIGJIKDULP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.48, ALogP 3.99, HBA 5, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N)nc2)C1
InChIKey: UXMKJWOVJNFDLS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.43, ALogP 2.52, HBA 6, HBD 1, PSA 72.11, QED 0.88
Compound (SMILES): CC1CC2=Nc3ccccc3N(C(=O)COc3ccccc3)C(c3ccco3)C2=C(O)C1
InChIKey: YRJQLCBYFLJOIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.49, ALogP 5.76, HBA 5, HBD 1, PSA 75.27, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\N=C(C)OC2=O)cc1[N+](=O)[O-]
InChIKey: AVHSXBWDROAZHU-UITAMQMPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  12600.01 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.22, ALogP 1.92, HBA 6, HBD 0, PSA 91.03, QED 0.36
Compound (SMILES): Fc1ccc(CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: IDHSDBVYFXVBEM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.46, ALogP 5.79, HBA 4, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1
InChIKey: XJMMEPRMKHXSIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.51, ALogP 3.62, HBA 8, HBD 1, PSA 91.16, QED 0.33
Compound (SMILES): CCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PUYQLOANGFEUEN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.51, ALogP 1.35, HBA 9, HBD 2, PSA 131.38, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl
InChIKey: CCDQWKGFAZYRLI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.77, ALogP 3.21, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): Cc1n[nH]c2c1C(C(C)c1ccccc1)C(C#N)=C(N)O2
InChIKey: LLWDWAXQJRDOLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 2.69, HBA 4, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1
InChIKey: VWIUYOYROVDITO-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 366.48, ALogP 2.11, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CC2CC3CCC2C3)c(=O)n(C)c1=O
InChIKey: DWGCQSWDSABDJK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2164.55 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.39, ALogP 0.22, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1
InChIKey: ATPYOIBIIBXUPR-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 368.39, ALogP 2.64, HBA 8, HBD 0, PSA 88.36, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: DZQARRMUCUCLEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.46, ALogP 2.19, HBA 6, HBD 1, PSA 88.08, QED 0.88
Compound (SMILES): COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: OMUWNNHXELQDAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.85, HBA 7, HBD 2, PSA 111.96, QED 0.36
Compound (SMILES): CCCCCCCCc1nnc(NC(=O)c2ccco2)s1
InChIKey: OMZKKAXWKCSIGR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 307.42, ALogP 4.29, HBA 5, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C2CCCCC2)CC1
InChIKey: VQGFKIYLFSOSOG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.48, ALogP 2.24, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: PIJKUVLOYCPOQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 3.13, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: QDRHCICBCNASFS-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: MJZCOFFEVVHSAA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.32, ALogP 3.99, HBA 7, HBD 1, PSA 90.89, QED 0.54
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: VYMDZBYNRDLEDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.44, ALogP 3.66, HBA 6, HBD 1, PSA 110.9, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1Cl
InChIKey: MIOFASCQRPPSDL-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 368.84, ALogP 2.65, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: OIZQVTBUZIXHPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.08, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): COCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21
InChIKey: KGVWXFYKLNTZDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.49, ALogP 3.81, HBA 6, HBD 1, PSA 76.98, QED 0.47
Compound (SMILES): CC(C)COC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: NPZMNZXLFAAFGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 2.41, HBA 7, HBD 0, PSA 98.82, QED 0.81
Compound (SMILES): CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIKey: MWLHLHGTQWVLGE-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 402.52, ALogP 3.59, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): CC(C)CC(=O)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: UCJCJQIGXVOKDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.41, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIKey: DTSCMMYHABGUAA-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 342.42, ALogP 2.06, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: RDIMDQGYIVOWHN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 332.79, ALogP 1.86, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O
InChIKey: HHHKYPIDUUJJFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.59, ALogP 3.33, HBA 7, HBD 2, PSA 112.46, QED 0.52
Compound (SMILES): CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIKey: WBOIHGJFTJGZAG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.57, ALogP 3.25, HBA 7, HBD 1, PSA 103.53, QED 0.48
Compound (SMILES): CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
InChIKey: OCFXTFSAEODUHM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.36, ALogP -0.7, HBA 6, HBD 3, PSA 107.77, QED 0.43
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccccc3F)s2)cc1OC
InChIKey: FTUIYIIYRSXETA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.54, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: FUFWJXZDRQRPPG-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 475.52, ALogP 4.05, HBA 6, HBD 0, PSA 89.98, QED 0.28
Compound (SMILES): COC(=O)NCc1cc2cc(Cl)ccc2[nH]1
InChIKey: QRTRNLVWHLPBJY-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 238.67, ALogP 2.68, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QFINDJNHLVJGHR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.75, ALogP 2.38, HBA 6, HBD 1, PSA 115.61, QED 0.36
Compound (SMILES): Cc1cnc(NC(=O)CC2CCCC2)s1
InChIKey: YTICXTOIDJXZJA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.33, ALogP 2.97, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC(C)C3
InChIKey: QJXRTFUPLSQFDD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.55, ALogP 5.24, HBA 5, HBD 0, PSA 34.89, QED 0.35
Compound (SMILES): Cn1nc(CC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: CTXGTPLNJKLBGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.34, ALogP 1.93, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: OXVDQYDHDVMVMK-PTNGSMBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.43, ALogP 3.88, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C)c3n2)CC1
InChIKey: NAKPMXZHAPRWTK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 1.42, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC)C(=O)c2noc3c2COc2ccc(C)cc2-3)cc1
InChIKey: VUCGPQXIFTYZGO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 4.61, HBA 5, HBD 0, PSA 64.8, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: UOYLTQYXMZBHEU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 462.57, ALogP 2.85, HBA 7, HBD 3, PSA 132.72, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: DPWCSNJIRWOIPT-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.41, ALogP 3.84, HBA 3, HBD 1, PSA 31.73, QED 0.5
Compound (SMILES): C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: AZDYIFVRAZPHHA-LFYBBSHMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.36, ALogP 3.03, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1
InChIKey: MYXUGUAAXXZJAA-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 274.37, ALogP 1.16, HBA 4, HBD 0, PSA 52.27, QED 0.83
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: OEFYIRJWQFIDKI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.49, ALogP 3.75, HBA 7, HBD 1, PSA 86.22, QED 0.46
Compound (SMILES): CCN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C)c1
InChIKey: HWALSALXGBSYKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.5, ALogP 3.77, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1
InChIKey: PLHFVMIRTSEBLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 3.05, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1
InChIKey: RSDDSHIFBUMADP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.36, ALogP 6.48, HBA 3, HBD 2, PSA 74.85, QED 0.27
Compound (SMILES): Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIKey: XEMSAZZYDGEBPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 2.63, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)cc1
InChIKey: KEZIGLZOJPKCQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.45, ALogP 5.61, HBA 6, HBD 1, PSA 84.22, QED 0.43
Compound (SMILES): Nc1nc(SC/C=C\c2ccccc2)c2nc[nH]c2n1
InChIKey: UYLRIWLPRPMLQC-DAXSKMNVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 2.74, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): CCCN(CCC)c1ccc(C2NC(N)=Nc3nc4ccccc4n32)cc1
InChIKey: YJEYLKCKKDRINS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.48, ALogP 3.76, HBA 6, HBD 2, PSA 71.47, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1
InChIKey: IRWRHUHBMVKJBD-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 369.42, ALogP 4.29, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c3ccccc3nc-2c1O
InChIKey: ZAUGSBUGHMLHFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.58, ALogP 3.87, HBA 7, HBD 1, PSA 74.49, QED 0.27
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: OICPZZABNYSCCU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.49, ALogP 1.45, HBA 6, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: MSMROTKSZPELPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.84, HBA 5, HBD 1, PSA 92.61, QED 0.52
Compound (SMILES): CCN1CCOC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: IXIDKVIQJYBWLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.31, ALogP 1.17, HBA 5, HBD 1, PSA 101.78, QED 0.65
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIKey: LHASBUWCUHKWOO-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.37, ALogP 1.58, HBA 3, HBD 0, PSA 28.48, QED 0.77
Compound (SMILES): COCCCNc1nc(=O)n(-c2ccc(F)cc2)c(=O)[nH]1
InChIKey: RXOWGUFTBZCDER-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.29, ALogP 0.51, HBA 6, HBD 2, PSA 89.01, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(Br)o1)CC2
InChIKey: SRIFWKZPPZSASD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.21, ALogP 3.26, HBA 4, HBD 0, PSA 51.91, QED 0.84
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIKey: VEWBUIIFPDOYCO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.95, ALogP 5.12, HBA 5, HBD 1, PSA 69.96, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
InChIKey: XFTQRQAYSLSXPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.26, ALogP 3.33, HBA 6, HBD 2, PSA 113.81, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)Cc2ccco2)cc1
InChIKey: ZDZXYLXQIPBSDR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.48, ALogP 5.64, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: CKCCZJREWCGALR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.45, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc12
InChIKey: NMTYHNHCJCJIAQ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccccc3)c2=O)cc1
InChIKey: CDMJYZVKNAEVQP-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.76, ALogP 3.69, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: ZLEOGEXBEWODOC-ITXGLIFPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 588.71, ALogP 4.91, HBA 7, HBD 0, PSA 108.82, QED 0.38
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c1
InChIKey: GEJVYKCECTVSQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.57, ALogP 3.13, HBA 7, HBD 3, PSA 139.9, QED 0.41
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)ncn2C
InChIKey: SBJICYFHVHJPAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1noc(-c2ccc(N3CCCCC3C)c([N+](=O)[O-])c2)n1
InChIKey: GLCLEHFNTRTLEM-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 302.33, ALogP 3.33, HBA 6, HBD 0, PSA 85.3, QED 0.64