lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(C)C)n2)cc1
InChIKey: ZFNAWHPUCPSXBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 0.9, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: JORNWHAWDCUIAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 2.54, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): Cc1c(O)c(=O)c2ccccc2n1C
InChIKey: FGEFZWAZRNQNCU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 189.21, ALogP 1.55, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): CSc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: OJUVDWYGAYBTIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.4, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): COc1ccc2c3c(cccc13)N(C)N=C2C
InChIKey: DXWZBFBWUGZCLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.02, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br
InChIKey: LZDQKGBRYFXSLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.28, ALogP 5.18, HBA 4, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1
InChIKey: CATLBKSNUTVLCZ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.89, ALogP 6.34, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIKey: NLTPHVGDXWBQQQ-CMDGGOBGSA-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 381.35, ALogP 4.38, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NFWLZUZBNZNKQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.47, ALogP 4.48, HBA 5, HBD 4, PSA 102.75, QED 0.33
Compound (SMILES): Cc1ccccc1OCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: XWRQUMXHRGTRBL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.49, ALogP 4.83, HBA 4, HBD 1, PSA 62.12, QED 0.59
Compound (SMILES): COc1ccc2c(Cl)c(C(N)=O)sc2c1
InChIKey: IWPCUYGXTLHCHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.7, ALogP 2.66, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIKey: RYMZZMVNJRMUDD-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 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: RIROJFDGNNMEAS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.54, ALogP 2.7, HBA 6, HBD 1, PSA 64.6, QED 0.78
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6660 nM (pChEMBL 5.177000045776367)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN(C)C)ccc2N2CCCCC2)cc1
InChIKey: CDOFQIKMXHKBAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.6, ALogP 3.08, HBA 5, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: NBHLHJMBUCVCDH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 370.53, ALogP 2.99, HBA 7, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): COc1cc(-c2oc3ccc(C)cc3c(=O)c2O)cc(OC)c1OC
InChIKey: IBLFYZSLLOIBQQ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.35, ALogP 3.5, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cc2c3ccccc3nc-2c[nH]1)C(=O)O
InChIKey: HAAQQMYEUONBHT-QMMMGPOBSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 283.29, ALogP 1.87, HBA 3, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12
InChIKey: VBBIMLSBEZXBEF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.55, ALogP 3.4, HBA 6, HBD 1, PSA 70.05, QED 0.49
Compound (SMILES): Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: PBFXTFALATZQCG-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 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCc3nc(C)cs3)no2)c(Cl)c1
InChIKey: ZIAWVAJVWSNWHS-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  23476 nM (pChEMBL 4.629000186920166)
Descriptors: MW 393.85, ALogP 3.61, HBA 7, HBD 1, PSA 86.48, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1
InChIKey: ORHIKFUAOKOCGR-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 404.51, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.62
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1
InChIKey: LIYGNSSACMLEQT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.49, ALogP 4.22, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
InChIKey: GSNXHOGGVFKKQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.6, ALogP 4.78, HBA 9, HBD 1, PSA 113.3, QED 0.34
Compound (SMILES): CCN(Cc1ccc(OC)c(F)c1)C(=O)CCl
InChIKey: KELOHOBIZRIMAE-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 259.71, ALogP 2.42, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2nc(CN3CCN(Cc4ccc(F)cc4)C(CCO)C3)ccc2c1
InChIKey: LQXUYHLMQREKPR-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 436.53, ALogP 3.4, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIKey: OTXOLUQWWJACCC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.19, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1
InChIKey: DSWJFBKNAGDULT-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 424.5, ALogP 4.05, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1
InChIKey: MRJHKMFTDSLRQA-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 303.39, ALogP 5.31, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1
InChIKey: KPUQHBBFRNSREV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Fc1cccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)c1
InChIKey: PCRMKICQPYZPNC-UHFFFAOYSA-N
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 = 9979 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1noc2c1CCCCC2
InChIKey: RPDOWDKUVZFMTP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.33, ALogP 2.87, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc([N+](=O)[O-])o1.Cl
InChIKey: FCZJCOKJUMNOES-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.31, ALogP 2.91, HBA 5, HBD 2, PSA 93.33, QED 0.57
Compound (SMILES): CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIKey: NGTFSTOWJQOHNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.54, ALogP 3.44, HBA 6, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIKey: PSVJMJZHURBTDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.23, ALogP 4.09, HBA 5, HBD 0, PSA 50.61, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VXEQKDXZMUUEFC-OUKQBFOZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.33, ALogP 4.72, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: DAGUVYBCEAWECX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.93, ALogP 3.41, HBA 5, HBD 0, PSA 75.63, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)c(Cl)c4)c3C)ns2)c1
InChIKey: OCKIUOLKXWKXAI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.91, ALogP 4.16, HBA 9, HBD 1, PSA 104.05, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1
InChIKey: YLCBIBDJLRURPD-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 = 9411.3 nM (pChEMBL 5.03000020980835)
Descriptors: MW 379.45, ALogP 2.83, HBA 7, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): C=C(C)CN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: NKGPQCKQPBCEIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.42, ALogP 3.87, HBA 2, HBD 2, PSA 36.75, QED 0.25
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: QGGPARRCWCPFAU-WQRHYEAKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.41, ALogP 3.97, HBA 5, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C
InChIKey: VBAMLJDJYMFHGL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6290 nM (pChEMBL 5.201000213623047)
Descriptors: MW 330.46, ALogP 2.52, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1
InChIKey: KPZCIDHEBHRVNK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.42, ALogP 3.01, HBA 6, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1
InChIKey: XUPNGJIRZPOYHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.58, ALogP 2.42, HBA 7, HBD 2, PSA 116.58, QED 0.6
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: SRUTYLPEUAMYGF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.3, ALogP 1.91, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1
InChIKey: VOSDCXIGZXJJMU-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 561.03, ALogP 4.67, HBA 7, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc1OC.Cl
InChIKey: NWAWYPMYQMARQU-KRWCAOSLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.39, ALogP 3.8, HBA 5, HBD 1, PSA 84.24, QED 0.55
Compound (SMILES): CCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QKHNICJTZLIACS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.81, ALogP 3.16, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RKZVLOGOPUMKJO-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 363.46, ALogP 1.8, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC
InChIKey: BSUNJQOXPNXWJQ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.48, ALogP 4.48, HBA 6, HBD 0, PSA 31.23, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(N)Oc2c(c(O)nc3ccccc23)C1c1ccccc1
InChIKey: WIQAAFXWVGRNLM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1C(c1ccco1)N2
InChIKey: HAWULUXWQDUBDE-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 384.44, ALogP 5.75, HBA 5, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(N)cc2Cl)CC1.Cl
InChIKey: OGALTJHGPZGBRS-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 225.72, ALogP 1.67, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: WRXLZVHQGNVPNO-SVUQCBNGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.62, ALogP 6.64, HBA 3, HBD 0, PSA 39.92, QED 0.33
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
InChIKey: UHMGUMDYSUGSAD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIKey: NIKJAKCKBNRSGG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.42, ALogP 4.47, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Cc2nnc(C)s2)cc1
InChIKey: WHIIUCBIAWHMRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.31, ALogP 2.58, HBA 4, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCOCC1
InChIKey: MTXQBYUADYLVCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.36, ALogP 4.46, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: HOVOSQGINWPYJW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.33, ALogP 2.86, HBA 7, HBD 1, PSA 73.85, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: JYOPBQURUBDKLK-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 531.63, ALogP 4.36, HBA 5, HBD 2, PSA 112.65, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)c1
InChIKey: WQYQLTRHDIBURB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.52, ALogP 4.88, HBA 7, HBD 2, PSA 93.46, QED 0.4
Compound (SMILES): O=C1c2ccccc2NC2=NCCN12
InChIKey: HSHIBZRPJZBQRU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.2, ALogP 0.92, HBA 3, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1
InChIKey: SLIGTSUZRAYWEB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.85, HBA 5, HBD 2, PSA 76.6, QED 0.58
Compound (SMILES): O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccccc1N1CCCC1
InChIKey: QMFFTQBCNJIWDR-DTQAZKPQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.41, ALogP 3, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccco1
InChIKey: BAJQFJZGCQJMPX-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 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-PJGQCDDVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): CCN1CCc2nc(N)sc2C1
InChIKey: MSKNCRMLUUGTDB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 183.28, ALogP 1.1, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: NADWIAYODRTLEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.44, ALogP 3.33, HBA 5, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIKey: JADDKAPOHCBALS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.36, ALogP 0.9, HBA 8, HBD 2, PSA 140.74, QED 0.73
Compound (SMILES): Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12
InChIKey: VHYZVYWNMRZJFN-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 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1
InChIKey: YSCPYSYYMUNWLV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.67, ALogP 5.81, HBA 6, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2=O)cc1
InChIKey: MWDLNELFKUZPPU-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 390.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: DRZNFRBKIZEALP-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 459.33, ALogP 3.36, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccco1)=N2
InChIKey: YDVDFSVZIXOOBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 3.72, HBA 5, HBD 1, PSA 59.12, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3s2)c1C
InChIKey: ZCMZHHNZRORCCO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.36, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TYZJNVUYIBALKC-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 421.28, ALogP 3.1, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): CCOC(=S)SCC(=O)Nc1ncc(C)s1
InChIKey: CHUURBZOUBORJZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.41, ALogP 2.44, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN1CCOCC1)CC2
InChIKey: IVPXCZPECLZCAZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.45, ALogP 2.36, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1ccc2sc(NS(=O)(=O)c3ccc4ccccc4c3)nc2c1
InChIKey: DPEFNWGQICPJRJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  12084 nM (pChEMBL 4.918000221252441)
Descriptors: MW 514.65, ALogP 4.5, HBA 7, HBD 2, PSA 117.59, QED 0.41
Compound (SMILES): CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChIKey: SAOKZLXYCUGLFA-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.57, ALogP 6.07, HBA 4, HBD 0, PSA 52.6, QED 0.23
Compound (SMILES): CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O
InChIKey: UCQFTNSJPWOZLQ-LDADJPATSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.97, ALogP 4.72, HBA 7, HBD 0, PSA 91.26, QED 0.34
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIKey: FPNXIVROYZHXGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.37, ALogP 2.4, HBA 8, HBD 3, PSA 149.26, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIKey: JEYFUTBWKYTPLB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Clc1ccccc1-c1ncc(-c2ccccc2)o1
InChIKey: IZRRJUCIEXYYBW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1C(=O)O
InChIKey: HVFUYBNYHCZLSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 314.25, ALogP 2.01, HBA 4, HBD 3, PSA 128.97, QED 0.72
Compound (SMILES): O=C(CON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GANHWTJKFCGMQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.27, ALogP 2.1, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIKey: WJHUOYXIBZLMEM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.2, ALogP 3.25, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21
InChIKey: ZNANFPLECXFFTR-UEEAVMEZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.96, ALogP 5.25, HBA 5, HBD 0, PSA 70.05, QED 0.28
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: VPBDWNHJPXRKRA-DVMWJLJYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.43, ALogP 5.62, HBA 1, HBD 0, PSA 20.31, QED 0.63