lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: MUMKFOUEVWHJJC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  206 nM (pChEMBL 6.685999870300293)
Descriptors: MW 409.53, ALogP 2.96, HBA 6, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1cccc(F)c1)C(C)C.O=CO
InChIKey: NJBSRAYBBWTCCH-MGMDSTOOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.49, ALogP 1.01, HBA 5, HBD 4, PSA 102.57, QED 0.48
Compound (SMILES): Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIKey: DKQBMDQCVACEHC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.81, HBA 5, HBD 0, PSA 62.56, QED 0.73
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1
InChIKey: PHDCTNNNOOYWGG-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 464.48, ALogP 1.76, HBA 8, HBD 2, PSA 128.48, QED 0.37
Compound (SMILES): CCOc1cc(C2CC(=O)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc(Br)c1O
InChIKey: YFNQXFWZDSWJQG-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 452.3, ALogP 2.81, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: QJMIJTSFKLLFHZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.56, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C/Nc3ccc(F)cc3)C2=O)cc1OC
InChIKey: RXKROZOVXNMNDG-VBKFSLOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.41, ALogP 2.46, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): COc1ccc(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: VOFLRBYPDJDDCW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.01, ALogP 6.45, HBA 6, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): CN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: XWBHWYITYBXWOS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.43, ALogP 3.11, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: RECWKGFLXTXYQR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)c1cc(Nc2cccc(O)c2)cc(C(C)C)c1O
InChIKey: IQWVMQYRTWKKIG-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 285.39, ALogP 5.09, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: FATVWAVTKGEINU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.31, ALogP 4.2, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCO2
InChIKey: URCMEECPHHRUSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.72, ALogP 2.26, HBA 6, HBD 1, PSA 86.75, QED 0.68
Compound (SMILES): O=C(O)CCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1
InChIKey: GJQORAXZUHUMLO-QGOAFFKASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.48, ALogP 3.29, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): CN(C)C(/C=C/Nc1ccc(C#N)cc1)=C(C#N)C#N
InChIKey: HAASBDMHPOSVOU-BQYQJAHWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.3, ALogP 2.35, HBA 5, HBD 1, PSA 86.64, QED 0.67
Compound (SMILES): O=C(Nn1cnnc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: NQRKYLUFEOJWTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.12, ALogP 1.53, HBA 6, HBD 1, PSA 90.02, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WKEBJSAZIPEZLS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.24, ALogP 0.84, HBA 4, HBD 1, PSA 56.03, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1
InChIKey: UYXIQNHXDHUPAM-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.3, ALogP 2, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCCn1c(SCC(=O)N2c3ccc(F)cc3CCC2C)nnc1-c1ccccn1
InChIKey: WJKRAYVTLDZIRB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.53, ALogP 4.35, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: HCEPFDZJHZFLRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.44, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.47
Compound (SMILES): Brc1c[nH]c2nc(SC/C=C/c3ccccc3)nc-2c1
InChIKey: AEIVAAMPXAJSBF-QPJJXVBHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.25, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: DKPWCCDDKFLKEC-MDZDMXLPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
InChIKey: LKENQCHADBQIHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIKey: HUXVOPOYZBZYKB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.41, ALogP 3.38, HBA 6, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1=CCCCC1
InChIKey: GPPXCYYTHICROM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 3.17, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3ccco3)nn12
InChIKey: VXGMIARAVYDOLC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.36, ALogP 3.6, HBA 6, HBD 1, PSA 72.43, QED 0.4
Compound (SMILES): O=C(Nc1ccccn1)C1COc2ccccc2O1
InChIKey: GDHBSGRLTKUCMO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O
InChIKey: LKMSCTKTMKDNEW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.42, ALogP 4.46, HBA 5, HBD 1, PSA 87.57, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: DLSWGRFWMGCIBS-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 443.29, ALogP 4.95, HBA 7, HBD 0, PSA 83.04, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)N2CCCCCC2)cc1Br
InChIKey: RSFNDVLIJAPAER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.21, ALogP 3.77, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N1CCOCC1
InChIKey: PUCLXKMQJRUMTD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.17, ALogP 3, HBA 3, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1cccc2ccccc12
InChIKey: WXJOWIGQOQYYGU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.9, ALogP 3.68, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: DBXKSJKUFMJLAM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.95, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): S=c1nc(-c2ccccc2)n(CCCn2ccnc2)c2c1CCCC2
InChIKey: ONQQGOXKFMBLBR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.49, ALogP 4.45, HBA 5, HBD 0, PSA 35.64, QED 0.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1ccc2ccccc21
InChIKey: OLMUHSFTCCJAEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.4, ALogP 1.85, HBA 5, HBD 1, PSA 79.61, QED 0.77
Compound (SMILES): CCCCCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BAERDVABLGACHV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc(Br)c2ccccc12
InChIKey: OMFUFNATQCNJLD-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 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C(O)/C=C/c1c[nH]c2ccccc12
InChIKey: KJJCMRFGZNKSBM-CWBSIQJRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.42, ALogP 3.31, HBA 4, HBD 3, PSA 102.5, QED 0.35
Compound (SMILES): O=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O
InChIKey: HPIVJUMOUVQKMR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 350.67, ALogP 2.93, HBA 8, HBD 3, PSA 151.62, QED 0.37
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)nc(OC)n1
InChIKey: ONFXUMNMGGBOJJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.51, ALogP 2.75, HBA 7, HBD 3, PSA 131.54, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: ATPPWPHWVBDYTH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.4, ALogP 5.44, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: HZCIVZQFVRLUKA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.94, ALogP 2.51, HBA 5, HBD 1, PSA 74.65, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: OLHYXDCAOPBMJY-VQHVLOKHSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 407.54, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): O=c1c(-c2ccccc2)c(O)c2cccc3c2n1CCC3
InChIKey: INBVAMUNWGDTRP-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 277.32, ALogP 3.32, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: UWMBHUNRBJAOAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.27, ALogP 2.56, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(F)cc2)CC1
InChIKey: XYXJGSUZIIELNN-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 319.42, ALogP 2.13, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): COc1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1
InChIKey: SCHPVNPCULNCOR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.19, ALogP 4.63, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): c1ccc(-c2cc(CSc3nc4ccccc4[nH]3)on2)cc1
InChIKey: YFVACNYYMMQUIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1
InChIKey: RJVGIIRPMPCRSW-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 345.38, ALogP 2.54, HBA 5, HBD 2, PSA 101.15, QED 0.69
Compound (SMILES): Cc1ccc(C)c(-n2cc(CNCCCn3cccn3)c(-c3ccccc3)n2)c1
InChIKey: NRBUOGJEVXEQAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 385.52, ALogP 4.53, HBA 5, HBD 1, PSA 47.67, QED 0.45
Compound (SMILES): Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: KENRPXHYFNCIEL-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.48, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.3
Compound (SMILES): CCCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: SPHMRFDEGGDRLV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.33, ALogP 1.47, HBA 8, HBD 2, PSA 136.08, QED 0.61
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2ccccc2Cl)o1
InChIKey: HWXDQKYATOVJHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.84, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Oc1ccccc1N1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: SVYNDOHPTDCHFN-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 341.48, ALogP 3.04, HBA 3, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1
InChIKey: YPRWBCIJAZDVIK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.38, ALogP 3.91, HBA 5, HBD 0, PSA 65.14, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1
InChIKey: RAWXKEWVEIJKAV-XDHOZWIPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: QDDGRKZOJVDKNF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.56, ALogP 3.8, HBA 5, HBD 1, PSA 77.1, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1
InChIKey: LAXSHVLQKGTZOC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.52, ALogP 2.72, HBA 5, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIKey: HDSFFLZEBQFBKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.01, ALogP 4.6, HBA 8, HBD 1, PSA 83.2, QED 0.34
Compound (SMILES): Cc1nn(CC(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-]
InChIKey: YGAGMKSRCQEASE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.74, ALogP 3.01, HBA 6, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1
InChIKey: XNFGDYCVOIUDTI-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 375.49, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): C=CCSc1nc(-c2ccc(OC)cc2)n[nH]1
InChIKey: RFAFVASFJZRVSO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.32, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: BLPVUUHIDSNCMD-NRFANRHFSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.45, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): CN(C)CCCNC(=O)CCc1nc(O)c2ccccc2n1
InChIKey: VTSUIRRRYPJICY-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.38, ALogP 1.34, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: JMDHCJDATBJFJS-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 274.24, ALogP 2.83, HBA 6, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)c2csc3ccccc23)sc1C
InChIKey: SGORBAQMQITZST-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.4, ALogP 4.23, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1C
InChIKey: VOFMVGKEJXTNCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.33, ALogP 1.52, HBA 5, HBD 1, PSA 72.63, QED 0.83
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1Cl
InChIKey: QFYPAKIXVQWMJY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.85, ALogP 2.2, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IYMLYTGOIQRSNX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.87, ALogP 2.46, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: VNNPWFPFVADQOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.27, ALogP 4.07, HBA 5, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1
InChIKey: OXRUZNKSFJELAJ-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 461.56, ALogP 4.8, HBA 5, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): COc1ccc(NC2=NC(C)(CO)CS2)cc1
InChIKey: MDJBFHMSAURJPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.34, ALogP 1.96, HBA 5, HBD 2, PSA 53.85, QED 0.86
Compound (SMILES): CCCC(=O)c1cc(O)c(O)cc1O
InChIKey: SRUQARLMFOLRDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 1.79, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NC2CCCC2)c2ccccc2n1
InChIKey: BPOMRCUTDSZVLQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)c1
InChIKey: XFSDRCMHOXWXBO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.46, ALogP 2.51, HBA 7, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1
InChIKey: VXIQHHROBHKCSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.58, ALogP 2.69, HBA 7, HBD 1, PSA 111.18, QED 0.55
Compound (SMILES): CC(NC(=O)c1ccc(N(C)C)cc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: NHVDLBBYJCPHOE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.57, ALogP 2.92, HBA 5, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): COc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1
InChIKey: SSPRAVYIUOHFLM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 291.73, ALogP 3.03, HBA 3, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): CCOC(=O)C1C(C(C)=O)=C(c2ccccc2)c2ccccc2N1S(=O)(=O)C(F)(F)F
InChIKey: LCAWZAARDQTFDT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.44, ALogP 3.68, HBA 5, HBD 0, PSA 80.75, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1
InChIKey: GMILJEAQVGZIEE-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 423.58, ALogP 2.74, HBA 4, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): O=C(C[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1)c1ccccc1
InChIKey: YEANANYGJKAFAG-NRFANRHFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.42, ALogP 5, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: ZRAWSNOZUUYREK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.58, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: HHQNKQCPWVLJQM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.38, ALogP 2.56, HBA 4, HBD 2, PSA 101.73, QED 0.75
Compound (SMILES): O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: NFLDOXCPSAZELA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.5, ALogP 2.19, HBA 6, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: ORIYDHYYHHAZLP-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 352.35, ALogP 3.33, HBA 5, HBD 2, PSA 89.65, QED 0.7
Compound (SMILES): COCCCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIKey: USJVXSFSFGGQIK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.61, ALogP 3.48, HBA 6, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1cccnc1
InChIKey: BFLMIRAYBVAULU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.34, ALogP 2.69, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): CCC(C)[C@H](N)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIKey: JIADJVQUGRKWHR-MYIOLCAUSA-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 346.28, ALogP 4.71, HBA 5, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2
InChIKey: IDPPIZVOMYKNMR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.36, ALogP 2.77, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1
InChIKey: QKLWDEKOCGMKJF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 6452 nM (pChEMBL 5.190000057220459)
Descriptors: MW 437.95, ALogP 4.73, HBA 5, HBD 1, PSA 75.01, QED 0.52