lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NCc2nnc(S)n2-c2ccccc2)cc1
InChIKey: XCURPCTUTXFGJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.4, ALogP 3.48, HBA 5, HBD 2, PSA 42.74, QED 0.72
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C
InChIKey: DFWCSGAJNBBVMR-QQMZKVKBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.63, ALogP 4.89, HBA 4, HBD 2, PSA 91.67, QED 0.64
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1cccs1
InChIKey: ORFONQGKKFOOML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.84, ALogP 4.08, HBA 6, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1
InChIKey: WXMVTMPDXNTQPV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 336.35, ALogP 3.87, HBA 5, HBD 0, PSA 68.18, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CIVGVODNLUBRQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 2.68, HBA 5, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C
InChIKey: PLWCCZYLPSGFJY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.38, ALogP 2.16, HBA 8, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3.Cl
InChIKey: RUBSCPARMVJNKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76083 nM (pChEMBL 4.11899995803833)
Descriptors: MW 293.33, ALogP 2.77, HBA 5, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1
InChIKey: KFWUMUYBEZOXTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.57, ALogP 2.83, HBA 6, HBD 1, PSA 83.88, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: YXDXUULNGFDWNY-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 290.34, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: ATIWCCLZIOZFAM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.13, ALogP 3.73, HBA 2, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): Sc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIKey: PXHPPVLWNLIWNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIKey: QRUWUSOUUMPANJ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.29, ALogP 1.84, HBA 4, HBD 4, PSA 126.64, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C4(c5ccccc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: WRZDNNNWRDBIAE-SVUQCBNGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.62, ALogP 8.39, HBA 1, HBD 0, PSA 3.24, QED 0.26
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C
InChIKey: BFCDSWDRSWYOSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.82, ALogP 3.43, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: PSVMHCYVEMPIHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 3.26, HBA 9, HBD 1, PSA 98.42, QED 0.46
Compound (SMILES): COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: PPATVQDTOMFVOG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.34, ALogP 2.5, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: MSAMZRKEYOZONB-SNYIIPAISA-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 513.48, ALogP 4.2, HBA 5, HBD 2, PSA 68.17, QED 0.58
Compound (SMILES): CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: YVOYPFXZOVKAFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.94, ALogP 4.03, HBA 8, HBD 1, PSA 87.5, QED 0.51
Compound (SMILES): CC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2
InChIKey: WHNVESPNUXYRTO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.37, ALogP 2.82, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CNC(=O)c1cc2cc(OC)ccc2n1CCN(C)C
InChIKey: XZIUKDLQCFKQSU-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 275.35, ALogP 1.57, HBA 4, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): [O-][S+](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: TYQKDUAHRRBOPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.47, ALogP 3.49, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21
InChIKey: PSWVJVFHPGZDQH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.55, ALogP 5.2, HBA 6, HBD 3, PSA 112.57, QED 0.34
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)cn1
InChIKey: RISILWSTJFAVEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.29, ALogP 2.82, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CCCCN=C(S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIKey: AJROVUWRGYOUKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.32, ALogP 2.36, HBA 4, HBD 3, PSA 71.31, QED 0.23
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)sc2n1
InChIKey: IKEJORUOOGOBMU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.83, ALogP 3.37, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): COc1cc(/C=C2/SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: DXPFGKPJCBOMGO-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.47, ALogP 2.56, HBA 8, HBD 1, PSA 137.2, QED 0.4
Compound (SMILES): Cc1nn(C)c(C)c1C1Nc2ccccc2C(=O)N1O
InChIKey: RGSNLKUSSKHXDK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.31, ALogP 1.99, HBA 5, HBD 2, PSA 70.39, QED 0.78
Compound (SMILES): CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S
InChIKey: SZEPUGTVRSZVMX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.41, ALogP 1.79, HBA 6, HBD 2, PSA 69.28, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1O
InChIKey: XXHVBSAGSCILQX-VMPITWQZSA-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 293.32, ALogP 3.83, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VWWCYLFQRDHEIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cc(C(C)(C)C)c(OCCCN2CCOCC2)c(C(C)(C)C)c1
InChIKey: DPITWIYSULDYSE-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.54, ALogP 4.69, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1
InChIKey: IWGMSXVUACKWTF-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 286.32, ALogP 2.93, HBA 6, HBD 0, PSA 73.33, QED 0.42
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21
InChIKey: OWMQGFONKWLRNE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.78, ALogP 1.97, HBA 5, HBD 3, PSA 100.43, QED 0.6
Compound (SMILES): CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: XBNZGALZGQWHEI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.55, ALogP 3.58, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): Cc1cc(SCC(=O)c2cc3ccccc3o2)nc2ccccc12
InChIKey: LDEZHWFQZKSQEN-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 333.41, ALogP 5.26, HBA 4, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)cc1
InChIKey: IASQNKIHLMNYGN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.42, ALogP 2.88, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4F)cc3)oc2C)cc1
InChIKey: PJKYPIXFGUOIOG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 478.55, ALogP 5, HBA 5, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): COc1ccc(Nc2oc(COc3ccccc3OC)nc2C#N)cc1
InChIKey: YRCNNISBIIASHD-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 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c(OC)c1
InChIKey: KWSUHWVBKGMFSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.41, ALogP 3.69, HBA 7, HBD 0, PSA 79.49, QED 0.59
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)cc3)ccc2Cl)cc1
InChIKey: ZPADVSURVSINRV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.94, ALogP 5.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: FRLJNOCSPOFVBP-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.82, ALogP 3.95, HBA 3, HBD 2, PSA 81.57, QED 0.53
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCCc2ccccc2)C1
InChIKey: VESGJGUPYFIKAB-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 1.74, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): OCCCc1nnc(S)n1-c1ccccc1
InChIKey: NXQYJFFFOCXEOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.31, ALogP 1.48, HBA 5, HBD 2, PSA 50.94, QED 0.79
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Br)c1
InChIKey: QPUCFVJQKORGKJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.26, ALogP 3.66, HBA 5, HBD 1, PSA 79.98, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cnccn1)c1ccccc1
InChIKey: QFPMKMAXWHAHSC-JUCUOUSCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.4, HBA 4, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1C1CCCCC1
InChIKey: RCUHKPVJTMSGQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 3.14, HBA 4, HBD 2, PSA 79.27, QED 0.82
Compound (SMILES): Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: SICQCMIBKCSAIU-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 408.48, ALogP 3.76, HBA 6, HBD 0, PSA 51.89, QED 0.65
Compound (SMILES): CCOc1ccccc1OCCCOc1ccc(C)cc1Cl
InChIKey: AIXDIEOYVUVIJI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.82, ALogP 4.9, HBA 3, HBD 0, PSA 27.69, QED 0.65
Compound (SMILES): c1ccc(-n2nnnc2NCCc2c[nH]c3ccccc23)cc1
InChIKey: SCIQXXCHPHFKRY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.36, ALogP 2.8, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: PZYGBNWKMLSUMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): COc1ccc(C2N(c3ccc(Cl)cc3)N=C(C(C)=O)N(C)N2C(C)=O)cc1
InChIKey: ULDWTJZDCNMQOG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 400.87, ALogP 3.47, HBA 6, HBD 0, PSA 65.45, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CNCCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1.O=C(O)C(=O)O
InChIKey: TYMCVKHFFFKMJK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76450 nM (pChEMBL 4.117000102996826)
Descriptors: MW 438.59, ALogP 1.42, HBA 6, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCc2ccccc21
InChIKey: FTAFIIATYFKINX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.49, ALogP 3.03, HBA 8, HBD 1, PSA 89.19, QED 0.52
Compound (SMILES): Nc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: IQIZHKBAWQQCFS-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 245.26, ALogP 1.89, HBA 6, HBD 1, PSA 82.01, QED 0.66
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1
InChIKey: NVIWNXPQHBCMDR-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 359.38, ALogP 2.05, HBA 5, HBD 3, PSA 116.84, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2oc2ccccc23)o1
InChIKey: HLJBBSFRHXZAEB-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 340.36, ALogP 4.05, HBA 7, HBD 0, PSA 78.36, QED 0.31
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIKey: RQVWKVOCNDMZNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.84, ALogP 3.05, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CC(=O)c1cc2c(O)c(O)ccc2o1
InChIKey: WYJZNQIVRNPORS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 192.17, ALogP 2.05, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): C[C@@H](C(=O)O)/C(=C/c1ccc2c(c1)OCO2)C(=O)O
InChIKey: WIISKXZMFXNYTA-CPLNQPMESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.23, ALogP 1.6, HBA 4, HBD 2, PSA 93.06, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NIGGSJPHSLPOQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 356.43, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)s2)cc1
InChIKey: VOJASFWFKFRZBL-CPNJWEJPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCOCC1.Cl
InChIKey: GGQGQTYOYZWXLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.33, ALogP 2.44, HBA 5, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1
InChIKey: QCFMZXFBNPNPJD-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 416.3, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: VZMIMONWQGIZIP-XDHOZWIPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.4, ALogP 3.59, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1
InChIKey: LNHHORHITWROTI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.89, ALogP 2.62, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): CN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1
InChIKey: SZDOTIOYHFNYFO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.29, ALogP 1.74, HBA 6, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: VNBVUWVNSHXGIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 583.68, ALogP 5.72, HBA 8, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): Cc1ccc(Cl)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: YFGMNUIOUUTLHZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.83, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccon1
InChIKey: QRLQJYYKGIGXHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 2.66, HBA 5, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccco1
InChIKey: ZTAOSUGWSJDISW-AATRIKPKSA-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 217.22, ALogP 2.2, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
InChIKey: STVUWNZRVYWDSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 3.46, HBA 4, HBD 1, PSA 97.51, QED 0.72
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: URVLSDOYMWBFID-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 558.43, ALogP 4.23, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIKey: UQOKZDUUBVGFAK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.32, ALogP 5.06, HBA 3, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1
InChIKey: QRUZWBOEIDPJFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.55, ALogP 4.37, HBA 8, HBD 1, PSA 90.64, QED 0.45
Compound (SMILES): CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HLELWOBUKKUKLD-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.5, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccc(O)cc1
InChIKey: UANJXPQIKSWBEQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.26, ALogP 2.3, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1
InChIKey: VKLJPGAHSLIQKH-FPOVZHCZSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.87, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIKey: MWLBMGPQZJDFKZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Binding affinity to SIRT6 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP 0.93, HBA 5, HBD 1, PSA 75.64, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnn2cccnc12
InChIKey: PZXPPALXARGMQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.72, ALogP 2.31, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): Brc1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: KQKNLKAWXPJGFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.17, ALogP 3, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CN=C(S)N1N=C(c2ccccc2)CC1c1ccccc1Cl
InChIKey: BBYFZWXQKILYRQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.86, ALogP 4.41, HBA 2, HBD 1, PSA 27.96, QED 0.49
Compound (SMILES): CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIKey: ZWNMXXPGTHQGFN-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 366.37, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1
InChIKey: XBUBVRJVYZXXOV-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.26, ALogP 1.75, HBA 5, HBD 1, PSA 81.68, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIKey: VDQNFNBQMODDJF-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 431.56, ALogP 4.15, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1
InChIKey: KXUWWMFEWAJUGE-POHAHGRESA-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 289.77, ALogP 1.78, HBA 4, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(O)nc2c1
InChIKey: UHOLRGYPNYATFJ-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 360.41, ALogP 2.91, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: SJKNLGFGOFDDJI-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 304.35, ALogP 4.16, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1
InChIKey: UCTFKBGKVAFVLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.22, ALogP 3.11, HBA 5, HBD 1, PSA 89.4, QED 0.56
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1
InChIKey: SIAITERJSKUIOP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 3.19, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-CKCGOSOXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: RCNNPKVZVYQDCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.25, ALogP 3.04, HBA 7, HBD 0, PSA 100.52, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl
InChIKey: HUMJXLGUUGNQCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.19, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1
InChIKey: SXMYOKFZRAJOQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.45, ALogP 2.9, HBA 5, HBD 1, PSA 73.99, QED 0.84
Compound (SMILES): O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Br)c1
InChIKey: GPFYMPXJAKGHIU-XFXZXTDPSA-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 337.24, ALogP 3.52, HBA 3, HBD 0, PSA 32.67, QED 0.74