lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1OC
InChIKey: GMWDPSDDPONIFS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.35, ALogP 3.34, HBA 7, HBD 1, PSA 92.05, QED 0.74
Compound (SMILES): Cc1cc(NCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: FKJWPZPKPKJQLB-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  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 284.36, ALogP 2.23, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIKey: MIQGMTKINBACMG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 1.93, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccccc1
InChIKey: BPBWWHIONOWUTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 2.38, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: MOUDUBBAPNUGPP-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of elastase production
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.48, ALogP 2.65, HBA 8, HBD 2, PSA 148.37, QED 0.42
Compound (SMILES): CCOc1cc(-c2cc(N)[nH]n2)cc(OCC)c1OCC
InChIKey: BASJBGOOUUFHMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 2.86, HBA 5, HBD 2, PSA 82.39, QED 0.82
Compound (SMILES): O=C(O)C(Cc1ccccc1)n1cccc1
InChIKey: SSUGRWDGXQIOME-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 215.25, ALogP 2.36, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(Cl)cc4)o2)N3)C1
InChIKey: OAUFRWZHHBEZHY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.9, ALogP 4.5, HBA 5, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): Cc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4
InChIKey: QSGJJTJUICNLOE-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 385.88, ALogP 3.04, HBA 7, HBD 0, PSA 55.43, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2cnc3ccccc3n2)c1
InChIKey: LLFJKMJCYIKABQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.37, ALogP 3.08, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)n2)cc1
InChIKey: GEKYDAAKGSSFQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.45, ALogP 3.42, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: CGWGBSGTTJZYHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.6, ALogP 2.36, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccccc1Cl
InChIKey: YCHSQFRGXDZGCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CSc1ccc(-c2nc3c(C)cccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SFCQCCCVGXICID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 5.55, HBA 6, HBD 1, PSA 47.79, QED 0.45
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3ccccc3)c2n1
InChIKey: WDJNLWSWYKPAPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.41, ALogP 3.67, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(O)C1CCN1C1CCCCC1
InChIKey: BFUBLGGCORUBBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 183.25, ALogP 1.48, HBA 2, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1cccs1
InChIKey: KYPGKKUGSVTKQL-IBGZPJMESA-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 446.53, ALogP 3.53, HBA 7, HBD 1, PSA 86.33, QED 0.62
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: GVQGFEPAXJETEB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.42, ALogP 2.92, HBA 5, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)C2=O
InChIKey: SKOHIRINWGGPIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.47, ALogP 3.79, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Brc1ccc(C2=NCCC(c3ccccc3)O2)cc1
InChIKey: YYRVLCOPJCDVNB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.2, ALogP 4.36, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(O)c1CCC(C)C
InChIKey: QORUALHRADGLHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.39, ALogP 3.69, HBA 4, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(Cl)cc3)CC2C)c1
InChIKey: PEXQKKUVNKCJOL-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 418.93, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.49
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2
InChIKey: MGCMPFJGRQRBMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.36, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1cccc(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1
InChIKey: HMCQCAUOAQYLGY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1
InChIKey: KLHKDADKEYEUIQ-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 = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.46, ALogP 4.42, HBA 6, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: ZLFJNJCZLYPLEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.37, ALogP 3.39, HBA 6, HBD 2, PSA 99.03, QED 0.68
Compound (SMILES): COc1ccccc1N1CN(CCc2ccccc2)CN=C1S
InChIKey: GIWJBXDWEIKPAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.45, ALogP 3.26, HBA 4, HBD 1, PSA 28.07, QED 0.85
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: AMNVQZQMZVDKNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.24, ALogP 4.21, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)cc1Cl
InChIKey: BKRIWZIKXKLCMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.85, ALogP 5.74, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): O=C(COC(=O)COc1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: VTBTYVMQZYJDIA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.3, ALogP 3.15, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(O)nc2cc1OC
InChIKey: QDFOWBNWNFUGNL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.48, ALogP 4.73, HBA 6, HBD 2, PSA 96.81, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F
InChIKey: ANPBQRLTTXYNDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)NCc1ccccc1
InChIKey: CPILICKJALBYDF-HYARGMPZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.45, ALogP 4.19, HBA 4, HBD 2, PSA 99.42, QED 0.43
Compound (SMILES): COc1cccc(CNc2nc3c(-c4cccc(C)c4)nnn3c3ccccc23)c1
InChIKey: PNPJBOZTRLRXJE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.47, ALogP 4.87, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1O
InChIKey: KRJKJUWAZOWXNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.61, ALogP 3.21, HBA 3, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIKey: VPWZZDKHINVKCL-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  77.51 nM (pChEMBL 7.111000061035156)
Descriptors: MW 291.17, ALogP 2.93, HBA 1, HBD 0, PSA 20.95, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C[S+]([O-])Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: YRKLPUYRPSSTHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.58, ALogP 2.65, HBA 8, HBD 1, PSA 126.19, QED 0.53
Compound (SMILES): Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl
InChIKey: WWHJTHRTEUEZHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.19, ALogP 4.32, HBA 5, HBD 1, PSA 55.88, QED 0.76
Compound (SMILES): CC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1
InChIKey: BFOVODCOLWZLSX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.73, ALogP 3.07, HBA 4, HBD 1, PSA 72.4, QED 0.51
Compound (SMILES): COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: QKXGHUBYDLWLFT-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 454.51, ALogP 1.57, HBA 8, HBD 3, PSA 155.22, QED 0.36
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccccc3)cc12
InChIKey: NHRDJTMODHBQFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 2.92, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIKey: KFZZMQVRKSUBJK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.51, ALogP 5.96, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Clc1ccc(OCCN2CCCCC2)cc1Cl.O=C(O)C(=O)O
InChIKey: ARSYNGLZIGWUGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.19, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC(CCC(=O)O)C1CCC2C3CC[C@H]4CC(O)CC[C@@]4(C)C3CC[C@@]12C
InChIKey: SMEROWZSTRWXGI-RAEXRNKZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1cccc(Cl)c1
InChIKey: LIVQOXDHAOMCER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.81, ALogP 3.79, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
InChIKey: XKZMXTIBZOSNSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.64, ALogP 4.78, HBA 8, HBD 1, PSA 101.68, QED 0.34
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c(=O)oc12
InChIKey: MXOBJPVZOIGNPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.85, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O
InChIKey: KMWVKLKQXPVEIU-RUDMXATFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.15, ALogP 2.87, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): COC(=O)Cc1nnc(NC(=O)C(C)C)s1
InChIKey: FOQLSLFAFSOMQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.29, ALogP 0.85, HBA 6, HBD 1, PSA 81.18, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(C)c([N+](=O)[O-])c1
InChIKey: KEHPWQBDUUYCNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 3.81, HBA 6, HBD 2, PSA 93.83, QED 0.35
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N
InChIKey: FPSZAPYKHPDDLY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.5, ALogP 1.25, HBA 8, HBD 3, PSA 149.87, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OC
InChIKey: QNXAWAFKOBEEME-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 454.55, ALogP 3.15, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C2CC2)cc1
InChIKey: PAXWZYMMTFUOLV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 464.59, ALogP 1.89, HBA 8, HBD 2, PSA 124.15, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: KQGBIKZOMNKLOD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.41, ALogP 3.39, HBA 5, HBD 1, PSA 92.51, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Cl)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: PZSKFNPEHWKXEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.99, ALogP 5.35, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: KNGLQINQIUKAHD-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 505.53, ALogP 1.94, HBA 8, HBD 0, PSA 118.23, QED 0.22
Compound (SMILES): CCc1cccc(NC(=S)N(CCOC)C(C)c2ccco2)c1
InChIKey: AOKAWQZXCFGIEJ-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 332.47, ALogP 4.25, HBA 3, HBD 1, PSA 37.64, QED 0.77
Compound (SMILES): COCCNc1ncncc1-c1c(C)noc1C
InChIKey: FRGZXVXFYWQGJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.29, ALogP 1.81, HBA 6, HBD 1, PSA 73.07, QED 0.81
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)cn1
InChIKey: BRNPJXUTQYAVPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.44, ALogP 2.23, HBA 7, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: UZNHUNNBLYGPBF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.71, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(Sc1sc(=S)sc1SC(C)C(=O)O)C(=O)O
InChIKey: BYYSUBAPDGRCKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.51, ALogP 3.67, HBA 7, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: FHVBOAWGBYXECX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.42, ALogP 1.67, HBA 10, HBD 2, PSA 127.57, QED 0.48
Compound (SMILES): Cc1ccccc1[S+]([O-])Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: NLXKRYMLJCKKCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.58, ALogP 4.48, HBA 4, HBD 0, PSA 59.75, QED 0.55
Compound (SMILES): CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N
InChIKey: IBGBQSUIRPCAOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 522.68 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.45, ALogP 4.32, HBA 7, HBD 1, PSA 95.46, QED 0.36
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)CC(=O)O[C@@H]1C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]3OC(=O)C(=C)[C@H]13)C[C@@H](C)[C@H]1C=CC(=O)[C@]12C
InChIKey: QVSZUKCANRYAAD-ROVUIATPSA-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 592.64, ALogP 3, HBA 10, HBD 0, PSA 139.34, QED 0.21
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCCOC(C)C)CC3)c21
InChIKey: SHDCMNJDRGMVNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 544.51, ALogP 3.08, HBA 5, HBD 1, PSA 96.02, QED 0.48
Compound (SMILES): O=c1cccc2n1Cc1cc3ccccc3nc1-2
InChIKey: YJSPDKPPDSKBQZ-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 234.26, ALogP 2.43, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)NS(C)(=O)=O)cc1
InChIKey: BCPXBSZHATYLKX-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 306.41, ALogP 0.21, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): NC(=O)CSc1nnnn1-c1cccc(Cl)c1
InChIKey: WBGFJQXDMXWVIH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.72, ALogP 0.89, HBA 6, HBD 1, PSA 86.69, QED 0.83
Compound (SMILES): O=C(CCl)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: XNHOZLJAMPLXDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.74, ALogP 2.65, HBA 4, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CCCCn1c(SCC(=O)NCC2CCCO2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: XBTHSJMUBNRTNM-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 460.6, ALogP 2.42, HBA 8, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: JKKWDTGVXVFJHU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.43, ALogP 2.54, HBA 4, HBD 0, PSA 59.38, QED 0.73
Compound (SMILES): Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O
InChIKey: NNXAVPVRFBPVPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.43, ALogP 2.32, HBA 9, HBD 1, PSA 97.19, QED 0.32
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1
InChIKey: VEAMDMOPDCRDNR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 487.53, ALogP 2.63, HBA 7, HBD 2, PSA 127.18, QED 0.45
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc2sccc21
InChIKey: FWJXHVAIBYDMQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.66, ALogP 4.54, HBA 5, HBD 0, PSA 48.79, QED 0.55
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)nc2c1
InChIKey: CRLNZCFVFJUAHI-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 411.26, ALogP 5.72, HBA 4, HBD 1, PSA 68.27, QED 0.47
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1
InChIKey: YCYNKFHVNLIRQK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 2.7, HBA 6, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): CC(C)C(C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: RYZIBAOEMAHGGL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.65, ALogP 1.07, HBA 6, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O=C(O)/C=C\C(=O)O
InChIKey: AEIUZSKXSWGSRU-QXGDPHCHSA-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 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): Cl.O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: IJRQTJYPTAXUSJ-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 395.52, ALogP 3.43, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)CC2
InChIKey: BLCFFEXPCKNKFT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.39, ALogP 2.84, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIKey: DMMUXKVBRCWUFK-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 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.4, ALogP 4.33, HBA 6, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): CC12Cc3ccc4ccccc4c3C=C1C[N+](C)(C)C2.[Cl-]
InChIKey: RXSMVULHZSNEQK-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.39, ALogP 3.88, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Fc1ccc2nc(N3CCCCC3)sc2c1
InChIKey: FUDQREUSMMRVDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.31, ALogP 3.43, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: GPHZOIWXXFMMTO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CC(C)c1cc(Br)ccc1OCCN1C(=O)NC(C)(C)C1=O
InChIKey: PYKAZAUIHYOHCS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.26, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: LYGCHFYRYIDJJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NCc2ccc(Cl)cc2)cc1
InChIKey: JLIOYJUFXPJOPJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.9, ALogP 4.88, HBA 2, HBD 2, PSA 33.62, QED 0.44
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1
InChIKey: IUWLIROZKXRONA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 0, PSA 45.81, QED 0.84