lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(Sc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)n1
InChIKey: PKMXDZDFZMYHGS-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 420.93, ALogP 5.55, HBA 7, HBD 0, PSA 67.69, QED 0.39
Compound (SMILES): COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIKey: YZIYUVZAQCFARF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.4, ALogP 3.05, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3cccc1c23
InChIKey: BYZKRKXJSNSHEE-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 197.24, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: WJZMZLBMNPFKFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Br
InChIKey: CNKLNIRYNYRLGG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.24, ALogP 5.17, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: YLJHKZVZXRVRRK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.34, ALogP 2.14, HBA 7, HBD 1, PSA 78.91, QED 0.93
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(Cl)cc3Cl)nc21
InChIKey: PHYUPEHHNCKBEK-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 452.3, ALogP 4.86, HBA 6, HBD 0, PSA 70.03, QED 0.37
Compound (SMILES): c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIKey: REEVVLOFPWRATD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.44, ALogP 3.9, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2cnsn2)cc1
InChIKey: KLTHZZMEMHCNNG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.29, ALogP 2.19, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIKey: ZJDJAMIHPGQGAJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1
InChIKey: QSXWZDIMVJWCEF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.56, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: FDRJYMKXYSKWMQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 55450 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.13, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: MBTQOIIKKSIKEJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 327.27, ALogP 0.79, HBA 7, HBD 3, PSA 165.77, QED 0.42
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KZWCLQUUWCLAHH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.53, ALogP 2.8, HBA 7, HBD 0, PSA 105.84, QED 0.42
Compound (SMILES): Cc1nn(C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: JNDAGAXOGUNWDS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 83630 nM (pChEMBL 4.079999923706055)
Descriptors: MW 435.96, ALogP 3.92, HBA 6, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: WFQTZYKJWOITIP-GQCTYLIASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.21, ALogP 4.66, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: UNZGAGLGQCYMRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): COc1ccc(CNc2cccc(F)c2)cc1Br
InChIKey: KJHFOKLYIDHBEJ-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 310.17, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br
InChIKey: CSQXNWARKHYSBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.27, ALogP 4.62, HBA 4, HBD 0, PSA 36.92, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: MDJMMLITJGVNQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.19, ALogP 2.37, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: FMBCRSJKWVTHQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.4, ALogP 3.61, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O
InChIKey: CWQLNWPTDZFLGX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 413.88, ALogP 3.08, HBA 6, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): COc1cccc2sc(Nc3nc(C)c(C(C)=O)s3)nc12
InChIKey: LGSGETCAZSUWQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1ccccc1
InChIKey: ICOKNLSKOXBDGH-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 399.52, ALogP 2.05, HBA 7, HBD 1, PSA 75.92, QED 0.64
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: LFMRJDCCWCMETI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.72, ALogP 2.59, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1
InChIKey: RBEISICSVBFJOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.18, ALogP 3.63, HBA 7, HBD 0, PSA 108.28, QED 0.5
Compound (SMILES): CCCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: SEGRDOJPCROHCV-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.49, ALogP 2.77, HBA 6, HBD 2, PSA 106.12, QED 0.6
Compound (SMILES): N#Cc1c2c(c(NCc3ccco3)n3c1nc1ccccc13)CCC2
InChIKey: GAOUIZKZWMRRIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 4.05, HBA 5, HBD 1, PSA 66.26, QED 0.62
Compound (SMILES): COc1ccc2c(c1)OC/C(=C/c1ccc(OC)c(OC)c1)C2=O
InChIKey: YKRAQIAZPKGEIC-JYRVWZFOSA-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 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1
InChIKey: ISGSUMIEOVJPHD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.46, ALogP 3.2, HBA 7, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccccc1
InChIKey: BMMPZWHPWPTZSM-VAWYXSNFSA-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 266.3, ALogP 2.77, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): COc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIKey: KIMKGQVCXHWZFA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.83, ALogP 5.02, HBA 7, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: WAXYLNFKWFMYDT-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 253.26, ALogP 3.24, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OCCn1ccnc1
InChIKey: OYAIOEGGXVRZCJ-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 272.39, ALogP 4.21, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2
InChIKey: TWXLIYYAFZPYAA-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 = 1360.11 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.28, ALogP 3.45, HBA 8, HBD 0, PSA 71.29, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1C
InChIKey: JUDUWSWWLDBLKQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.5, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): c1ccc(NN(Cc2cnccn2)c2ccccc2)cc1
InChIKey: VBXKYNWQDHSKJK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 3.51, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIKey: RKSHHRQYBVRBSC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.9, ALogP 3.24, HBA 4, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)(C)C
InChIKey: FVUPQJWXWDAYEV-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 337.47, ALogP 4.64, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccc(O)cc2)CC(=O)N1
InChIKey: HYBLKCYMQMUZPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.45, ALogP 4.04, HBA 4, HBD 2, PSA 73.12, QED 0.74
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1
InChIKey: XWYBMWPWWXTZHA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.34, ALogP 4, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIKey: CMMTZVMUXCFFDL-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 400.39, ALogP 5.04, HBA 6, HBD 0, PSA 91.56, QED 0.2
Compound (SMILES): CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HUALQAGSQPUHSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RWMYHFYWGBFXRX-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 387.85, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIKey: AWFIBRMBMOMBSJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.59, ALogP 3.94, HBA 8, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: RMFZNUNUZSQWRX-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.37, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1
InChIKey: LCRWBOLFOWLKSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): Cc1ccsc1C1Nc2ccccc2C(=O)N1O
InChIKey: VMHVKYKHUFJZBI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.32, ALogP 3.01, HBA 4, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): NC(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)=NO
InChIKey: INGGESJYYPDNKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 3.85, HBA 5, HBD 2, PSA 84.64, QED 0.24
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NJYHPKPEOLTPBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.17, ALogP 3.65, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: CYNNHSXTBGIGKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1
InChIKey: SAJOAGWJRBYQHA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.33, ALogP 2.9, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: FZEQLMKKXWKRGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.86, ALogP 3.69, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: GSCGUSAKQAFFDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.58, ALogP 3.1, HBA 8, HBD 0, PSA 99.44, QED 0.47
Compound (SMILES): Oc1nc2ccccc2c2nc3ccccn3c12
InChIKey: HTLQIPSFRWPCRL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.25, ALogP 2.74, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCC1=C2N=C(S)NC1c1ccc(N(C)C)cc1
InChIKey: NOYBEYGHQKYHRT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.5, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.81
Compound (SMILES): Cc1[nH]c2c(ccc3ccccc32)c1C1C(CCN)C1(C)C
InChIKey: RVAAARCEFQOBAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.43, ALogP 4.72, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: AOUKUETUWNLKKU-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 454.48, ALogP 5.76, HBA 6, HBD 1, PSA 93.72, QED 0.38
Compound (SMILES): CCC(C)c1ccc(NC(S)=Nc2ccc(OC)c(OC)c2)cc1
InChIKey: OCGRAYOBSHCJQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.48, ALogP 5.25, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1
InChIKey: RIOFJBPYXIUXDQ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.55, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12
InChIKey: ZFNBHNBOSNZGGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.23, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N
InChIKey: RSKVNGROIVCQOQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5733 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.35, ALogP 2.88, HBA 7, HBD 1, PSA 143.77, QED 0.66
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2ccccc2)c2nc3ccccc3nc12
InChIKey: MLORBBNJIGWMME-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 356.39, ALogP 2.47, HBA 6, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1
InChIKey: NSAPFXNJGCEDMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DBKJYJADOGQARZ-DROLXJSCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 664.6, ALogP 5.77, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZPQYLKRCHOLHEI-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 421.52, ALogP 3.71, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: WASHACZNXHHJOK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.8, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
InChIKey: RGGHYKXSWCTKKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.48, ALogP 3.94, HBA 6, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1
InChIKey: CZYWYIWAINIHTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.39, ALogP 2.27, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1
InChIKey: WHLNMNIEBYREDM-SSZFMOIBSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1nc(N)nc(S)c1CCCNc1ccccc1
InChIKey: OSFBHNAFTQFYPO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 274.39, ALogP 2.7, HBA 5, HBD 3, PSA 63.83, QED 0.45
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1
InChIKey: CRHFPPSUQGVFCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIKey: RHCWLYDYCDESNI-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 337.45, ALogP 4.12, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: OYJYVCBAXAEMCJ-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2
InChIKey: LTDIMIUZRAXQDV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 3.04, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JWUSODRJBIHNGF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: VKPNNGXIHYVTJH-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 411.51, ALogP 2.86, HBA 9, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CCCCC2)ccc1-n1cnnn1
InChIKey: GUNXZYLJXVABBR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.56, ALogP 3.5, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: PXQIPEAKCPMBEM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.77, ALogP 3.08, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: UOHDYSKYSBDIRN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.45, ALogP 5.6, HBA 6, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: KGGUAHIBXZMPLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: IHNUNBMIRZNLFC-GDNBJRDFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.82, ALogP 3.82, HBA 6, HBD 1, PSA 109.4, QED 0.34
Compound (SMILES): C=CCSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: UDYJIEQTJRPTOM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.42, ALogP 3.12, HBA 6, HBD 1, PSA 60.91, QED 0.35
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1
InChIKey: CINSPYPEANYMCM-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 282.34, ALogP 3, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: HRQSEAGYSZHRRG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.49, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: OANLUKCMEUTECM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CSc1nc(C)cc(SC(C(C)=O)C(=O)Nc2ccccc2)n1
InChIKey: VOXVNMKGIVIXET-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.47, ALogP 3.2, HBA 6, HBD 1, PSA 71.95, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(CN)c2c[nH]c3ccccc23)cc1
InChIKey: DUBXLRJWMBQVJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.39, ALogP 3.32, HBA 2, HBD 2, PSA 45.05, QED 0.77
Compound (SMILES): CCc1cc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)cc1O
InChIKey: YVZVNJQAUQJLRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.36, ALogP 3.27, HBA 5, HBD 2, PSA 75.35, QED 0.71