lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1OC
InChIKey: UDXAMDACTCRGAO-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 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1
InChIKey: CDIZCPPXVIAKBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.35, ALogP 2.17, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: OOYQRVPZOGWCNP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br
InChIKey: ZNFUABFFPMZGHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: PXSZMMUKDQJRQY-UKTHLTGXSA-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 268.27, ALogP 2.69, HBA 3, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(-c3ccco3)nn12
InChIKey: NQYMDNZHTXEFML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.28, ALogP 3.36, HBA 5, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: WNMJRAUNFFYVKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.7, ALogP 1.94, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIKey: KOCIDWRLBKEZHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 3.8, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NCc3ccco3)cn(C3CCCCC3)c(=O)c21
InChIKey: ZXDAJGAUBPUVCD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.48, ALogP 4.52, HBA 5, HBD 1, PSA 69.17, QED 0.54
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1
InChIKey: LZDXZPOBLINBEO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DOJUWAWLBGUOGH-IQGXZWDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 606.7, ALogP 4.87, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(O)n[nH]2)c1
InChIKey: RLSSLPUZGLOKKF-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 = 7139 nM (pChEMBL 5.150000095367432)
Descriptors: MW 205.17, ALogP 1.69, HBA 4, HBD 2, PSA 92.05, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: MPYWRQURLVGNED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.46, ALogP 3.75, HBA 7, HBD 2, PSA 108.2, QED 0.43
Compound (SMILES): N#Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: PFISXEUJKKCMPA-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 3.81, HBA 4, HBD 0, PSA 71.86, QED 0.54
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIKey: ZIGSJELRQGYINN-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 = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.4, ALogP 3.47, HBA 4, HBD 0, PSA 80.25, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ARWOJGWOXVZPKL-DQGPIALTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.58, ALogP 3.29, HBA 5, HBD 0, PSA 71.85, QED 0.52
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-PWOFSUAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WICYGIZRSNWVJD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.76, ALogP 2.51, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1
InChIKey: BJHKYFFVKNFAFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 4.11, HBA 8, HBD 0, PSA 70.76, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: QRIRSUKRGULSJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: VEYUZMYYQFYGQK-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 = 10187 nM (pChEMBL 4.989999771118164)
Descriptors: MW 332.43, ALogP 4.04, HBA 4, HBD 3, PSA 82.33, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3cccnc3)n2)c1
InChIKey: MYLSXSXFQSHOJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIKey: AIZFEOPQVZBNGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 3.42, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
InChIKey: LVTFSVIRYMXRSR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 239.32, ALogP 4.48, HBA 3, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: HBWLLEVYKCLFRX-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 456.59, ALogP 4.45, HBA 6, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZJFBPJSXAFSLRX-XYOKQWHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.76, ALogP 2.7, HBA 5, HBD 1, PSA 105.26, QED 0.26
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1
InChIKey: HBHHOFOOVLKNGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 3.7, HBA 5, HBD 0, PSA 45.4, QED 0.56
Compound (SMILES): O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: LXXXUNMQRTUNCZ-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 366.45, ALogP 2.65, HBA 7, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: QLKJMKYRRDKOML-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 2.52, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIKey: QDDASKIXIXWALU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.44, ALogP 3.47, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: QFJGVFMADWIIMK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.52, ALogP 2.7, HBA 9, HBD 2, PSA 157.07, QED 0.35
Compound (SMILES): CCOC(=O)COc1ccc2cc(C(=O)OCC)c(=O)oc2c1
InChIKey: HWEMZIQIXOVOIC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.3, ALogP 1.91, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)cc2Nc2ccccc2N)cc1
InChIKey: PMUPQNIDIMQBFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.43, ALogP 5.17, HBA 4, HBD 2, PSA 55.87, QED 0.5
Compound (SMILES): CSc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: BMCGWOGJNBHUIB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.18, ALogP 6.6, HBA 4, HBD 1, PSA 23.44, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1
InChIKey: IZPWPOGCARDTMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.51, ALogP 4.54, HBA 6, HBD 1, PSA 75.48, QED 0.41
Compound (SMILES): CCCCCCCN1N=C(C)C(C(=O)c2ccccc2)C1=O
InChIKey: YAPYNCGECVXNED-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 300.4, ALogP 3.67, HBA 3, HBD 0, PSA 49.74, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: KCLAFOYALYPGSR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.62, ALogP 4.42, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: CXZIGEWIEGAIOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.47, ALogP 4.44, HBA 6, HBD 2, PSA 114.71, QED 0.43
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=S)cc1
InChIKey: KYZAEJNAKPKGDV-HMMYKYKNSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.6, ALogP 5.43, HBA 6, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: FWEIHMQSCZZUGA-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 495.03, ALogP 5.61, HBA 7, HBD 2, PSA 94.88, QED 0.46
Compound (SMILES): COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C
InChIKey: YGWHMSNGVVTUIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.41, ALogP 0.63, HBA 6, HBD 2, PSA 97.03, QED 0.82
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1
InChIKey: RQZZDKRLSZFNAC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.89, ALogP 3.35, HBA 7, HBD 2, PSA 105.39, QED 0.39
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCO3)n2)cc1
InChIKey: YPQBSWGZNYBRED-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.31, ALogP 3.89, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: OGLVBQZRHOZYLH-SDNWHVSQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.98, ALogP 5.82, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): CN1C(=O)/C(=C/c2cc(N=Nc3ccccc3)ccc2O)SC1=S
InChIKey: QVELRKGNIMJGHK-LGBYSEEUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): CCOP1(=S)Oc2cc3c(cc2C(C(=O)OC)(C(F)(F)F)O1)OCO3
InChIKey: WHJLHYHSIZEIBZ-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 400.27, ALogP 3.02, HBA 8, HBD 0, PSA 72.45, QED 0.57
Compound (SMILES): CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: OCDDZAAQDUCYOD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.52, ALogP 6.32, HBA 3, HBD 1, PSA 49.66, QED 0.64
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)Nc1ccc(F)cc1
InChIKey: ATYAFEGNENWUFL-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.29, ALogP 2.19, HBA 3, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3
InChIKey: XXLKWSHUBUSAPU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.42, ALogP 3.55, HBA 7, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIKey: MBQYDYWCQPCOFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1
InChIKey: HJOPLGGNGKLDRP-XNTDXEJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.42, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: SEBVJYWOFMIHFC-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 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ZACIGHHWMWRYSZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1
InChIKey: OZSXZRLHMYUURE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.32, ALogP 3.99, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)cc1
InChIKey: PXLDEQZAARVPKL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): Cc1cc(NO)nc(-c2ccc(Br)cc2)n1
InChIKey: BWZKTBHMPVLJSS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.12, ALogP 3.02, HBA 4, HBD 2, PSA 58.04, QED 0.83
Compound (SMILES): Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: FMOLFXQEBYPNDX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O
InChIKey: XLMCPNJKLUUVNU-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 362.5, ALogP 3.99, HBA 7, HBD 0, PSA 51.96, QED 0.29
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1
InChIKey: SMXDVUXNFOAIDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.51, ALogP 3.63, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3OC)cc2)s1
InChIKey: PTUUPEUFXXCSSM-WUXMJOGZSA-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 474.56, ALogP 3.57, HBA 8, HBD 2, PSA 119.51, QED 0.46
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1
InChIKey: XVXLJYFYWCRKGT-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 391.43, ALogP 2.94, HBA 5, HBD 0, PSA 75.88, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1S
InChIKey: JCMOOMNQDGLVDP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.37, ALogP 4.04, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): O=C(CCC1CCCC1)c1c(O)c2ccccc2oc1=O
InChIKey: DUVZBAGDLPUVNJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.33, ALogP 3.65, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TUROROWBICYGHB-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.58, ALogP 6.71, HBA 1, HBD 0, PSA 6.25, QED 0.43
Compound (SMILES): COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIKey: FYIWPEZHWMFQFF-XFXZXTDPSA-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 333.77, ALogP 4.57, HBA 4, HBD 0, PSA 61.6, QED 0.57
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)c(Cl)c1
InChIKey: IPQYKLIUYKIXHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.29, ALogP 5.3, HBA 8, HBD 0, PSA 87.07, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Sc2cccccc2=O)cc1
InChIKey: PRJAFFSLMQEXNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.33, ALogP 3.29, HBA 3, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): COc1ccccc1N1C(=N)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: PNFZUCFQPLNPLV-OCFWRVAFSA-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 420.45, ALogP 4.71, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: BURVHYLWGFCMGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3, HBA 8, HBD 1, PSA 105.4, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1
InChIKey: FAPBEBGHEUXEOF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Cc1cccnc1
InChIKey: OLWCCEKHQIYEHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.3, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.42
Compound (SMILES): CCOC(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: UUENXUIAROVCJW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.34, ALogP 3.79, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: LNOVJVCGPAKTTR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14214 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCCCCCN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: QUJWIDRMZCABQA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.37, ALogP 3.58, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21
InChIKey: PWUVMNOALDAPDY-UKTHLTGXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.34, ALogP 4.33, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ULMHFADXHBTPDD-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 431.54, ALogP 3.05, HBA 7, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1
InChIKey: PVINTFPXPQAQMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.44, ALogP 3.11, HBA 5, HBD 0, PSA 49.15, QED 0.62
Compound (SMILES): Cn1c(-c2sc(=S)n(-c3ccccc3)c2N)nc2ccccc21
InChIKey: DPEBERJKOZUHJO-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.46, ALogP 4.4, HBA 6, HBD 1, PSA 48.77, QED 0.55
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: VLWMUSJPPDIPPS-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 440.39, ALogP 3.4, HBA 6, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1
InChIKey: MQCAXPORVOCTBZ-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 353.47, ALogP 3.97, HBA 5, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: HPSFTRGEUOVXOV-SDNWHVSQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.9, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccco1
InChIKey: IPDHZGJRLFXHEK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.45, ALogP 4.81, HBA 6, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): Clc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: NYPQKNLHCFKMRM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 > 85481 nM (pChEMBL 4.067999839782715)
Descriptors: MW 374.9, ALogP 3.55, HBA 6, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): Cc1c(N=NC2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: VWJLJDYNLZFWQY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.41, ALogP 3.73, HBA 7, HBD 1, PSA 88.95, QED 0.85
Compound (SMILES): COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1
InChIKey: VEQIIMPGMOJEOE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.34, ALogP 2.16, HBA 6, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): C=C(CC1(C(C)NP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: WVQFQKSBVLZKGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.49, ALogP 5.78, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): C=CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: FFMKFIRZHWVPPY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.44, ALogP 4.88, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
InChIKey: RVEFLPWSRYGYOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.33, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1
InChIKey: LZHRZQSVVIZYCC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1
InChIKey: WQBNHHQFZTZHSJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.46, ALogP 4.6, HBA 5, HBD 1, PSA 63.82, QED 0.4
Compound (SMILES): CCn1c(COc2ccccc2C)nc2ccccc21
InChIKey: PYXXKPJBRAPHLX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71