lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: UPISWJXXRWYHSQ-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 309.8, ALogP 3.97, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)Cc1cccc2ccccc12
InChIKey: KWUITRCMWYPRFN-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.44, ALogP 3.76, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccccn2)c1
InChIKey: PQYWQBHBAVCIGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.34, ALogP 3.42, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21
InChIKey: TWOMASWBGWYCSC-ACCUITESSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 4.38, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)no1)NCCc1ccccc1
InChIKey: KCAAKNDWTOASQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 3.03, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIKey: QFPKSEDENWXYMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.01, ALogP 5, HBA 5, HBD 0, PSA 52.82, QED 0.5
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YEQFLNAOYNQFAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.56, ALogP 2.93, HBA 8, HBD 1, PSA 110.01, QED 0.39
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1
InChIKey: JMASXCFWPHVNAL-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 561.73, ALogP 3.55, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: RPKJAMKSHLOJDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 2.35, HBA 5, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccccc1
InChIKey: RTKQOSNSJDXHTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 4.43, HBA 2, HBD 2, PSA 44.7, QED 0.32
Compound (SMILES): COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: IFJPEFFSNHKHJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.47, ALogP 3.07, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1
InChIKey: JDSNHAKLXJLVQN-IUXPMGMMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.23, ALogP 4.47, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIKey: OKMSBOCQWSNGAC-SDQBBNPISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.5, ALogP 4.3, HBA 6, HBD 1, PSA 86.33, QED 0.54
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1
InChIKey: PJNRYSAVQHQPGZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.54, ALogP 3.87, HBA 7, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CCOc1ccc(N)cc1OC.Cl
InChIKey: JINUQAYGBKBCCN-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  42860 nM (pChEMBL 4.368000030517578)
Descriptors: MW 167.21, ALogP 1.68, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1
InChIKey: JOFXRISGWOGNFQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.46, ALogP 5.42, HBA 4, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: ZZZPZDFBUDZIOU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.45, ALogP 3.91, HBA 6, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): C[N+]1(C2CCC3CCCC2C3O)CCCCC1.[I-]
InChIKey: NYHLCDDTEPDWGB-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6611 nM (pChEMBL 5.179999828338623)
Descriptors: MW 238.39, ALogP 2.56, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIKey: IGPUJHRBDQDWSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.69, ALogP 0.71, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1
InChIKey: OEMYMBNRQYNHOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.55, ALogP 5.03, HBA 5, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: LPAZAOYYMGNVNG-RMKNXTFCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.66, ALogP 5.81, HBA 2, HBD 3, PSA 53.16, QED 0.21
Compound (SMILES): CC1(C)CC(N2CCCCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: ZFTCJPGSDINUDC-UHFFFAOYSA-M
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 275.46, ALogP 3.81, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIKey: XEMCKQQTJCPSAQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.28, ALogP 4.04, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1
InChIKey: HTLHALYMZUFPGM-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 319.2, ALogP 4.71, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(NCc2ccco2)n2c(nc3ccccc32)c1C#N
InChIKey: UZZDOZFJXVHURU-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 302.34, ALogP 3.87, HBA 5, HBD 1, PSA 66.26, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCN(C2CCCCC2)C2CCCC2)c1
InChIKey: QFMLSARVKDKZLE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.61, ALogP 5.58, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): COc1cccc(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: URUPFYQLIXKNKR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 13558 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IKGZIVSUQPYMCS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.55, ALogP 4.68, HBA 8, HBD 1, PSA 103.01, QED 0.22
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: GFEUXMCTBKNSKN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.47, ALogP 3.76, HBA 6, HBD 1, PSA 84.83, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIKey: PVFDVQDSCQPENE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): Cc1ccc(-n2ncc(Br)c(Br)c2=O)cc1
InChIKey: ZCPAEHXABHSKCD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.01, ALogP 3.07, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cccn1Cc1ccccc1
InChIKey: ZMBWTJAFAWUOTG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.34, ALogP 5.55, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C(C)C(=O)N2CC(C)OC(C)C2)CC1.O=C(O)C(=O)O
InChIKey: AXKWKUHSMFSOKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.49, ALogP 1.84, HBA 5, HBD 0, PSA 45.25, QED 0.82
Compound (SMILES): CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: QIFHZCHUACPGJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.88, ALogP 4.13, HBA 5, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIKey: JPONGVXWRLTEOK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.51, ALogP 5.43, HBA 7, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1
InChIKey: NJMHXTWXOLDESE-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 363.42, ALogP 3.94, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1OC
InChIKey: LUFGOMSNSFQLQG-SOFGYWHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.32, ALogP 2.94, HBA 4, HBD 1, PSA 60.55, QED 0.66
Compound (SMILES): Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1Cc1ccco1
InChIKey: UQAQGXJKYNBHDI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 355.35, ALogP 3.31, HBA 7, HBD 0, PSA 100.4, QED 0.37
Compound (SMILES): CC1=CC(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(Cl)cc1
InChIKey: CJVAZUVGTCTIRX-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.76, ALogP 5.39, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)sc2c1CCCC2
InChIKey: KPFZIFLLICWUAZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.63, ALogP 4.81, HBA 8, HBD 2, PSA 101.9, QED 0.28
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccccc2)c2ccccc12
InChIKey: WOPXSEWDZBMLNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.29, ALogP 3.67, HBA 3, HBD 2, PSA 83.6, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccco3)S2)cc1
InChIKey: KVRKGBLBLCFCQC-LCYFTJDESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 2.24, HBA 6, HBD 1, PSA 97.97, QED 0.84
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccs1
InChIKey: VPAPYTJZJDRDDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.9, ALogP 4.21, HBA 5, HBD 1, PSA 65.79, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C)ccn2)cc1
InChIKey: BLDDXLWYAVDPEZ-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 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: NHPSUJFNNMCMFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.31, QED 0.73
Compound (SMILES): Cc1cc2nc(C)n(CCCNC(=O)Nc3cccc4ccccc34)c2cc1C
InChIKey: DGFZHSCARWTYRH-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 386.5, ALogP 5.33, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIKey: FMLUAKSJMUPACD-XYOKQWHBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4630.12 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.33, ALogP 1.73, HBA 5, HBD 2, PSA 89.2, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIKey: NOQVHYUTPNTQOK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.37, ALogP 2.97, HBA 7, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1
InChIKey: KLTOIPJAYFPKPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.39, ALogP 5.8, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): COC(=O)C1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
InChIKey: WZOACPGPUOPVQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.42, ALogP 2.97, HBA 7, HBD 0, PSA 94.76, QED 0.61
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCCc1ccccc1
InChIKey: QLVJXNSQJGEBCI-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 303.37, ALogP 3.79, HBA 4, HBD 1, PSA 61.85, QED 0.75
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1
InChIKey: QNEHKBLPIIBDAT-NYADUSNBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67489 nM (pChEMBL 4.171000003814697)
Descriptors: MW 259.29, ALogP 2.45, HBA 4, HBD 1, PSA 69.66, QED 0.79
Compound (SMILES): CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: WSFVEAGQLNHYTR-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 503.53, ALogP 3.04, HBA 7, HBD 1, PSA 100.68, QED 0.43
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BCONEPVHQLGHII-AATRIKPKSA-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 333.43, ALogP 3.73, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: UNYJPUJARUYGKS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  36210 nM (pChEMBL 4.440999984741211)
Descriptors: MW 371.62, ALogP 2.1, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CC(=O)n1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: GYUDGEIHAIOLSU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 295.3, ALogP 3.95, HBA 5, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)sc2c1
InChIKey: QBIBFMUMQVPSTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21
InChIKey: AEEMKLGKYAOKOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 2.59, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCCNC1=NN=C(c2cc3ccccc3o2)CS1
InChIKey: QVSJWAFZJVEFLS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.39, ALogP 3.63, HBA 5, HBD 1, PSA 49.89, QED 0.87
Compound (SMILES): Cc1cc(C)c2nc3nc(C)c(C)cc3c(N)c2c1
InChIKey: SOTGJZHAXJTVBA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(OCCn2cncn2)cc1
InChIKey: JBUKUIBTDBRRAD-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 219.24, ALogP 1.37, HBA 5, HBD 0, PSA 49.17, QED 0.76
Compound (SMILES): COc1ccc(COc2ccccc2C(=O)NCc2ccccc2)cc1F
InChIKey: VMAHOQPEWRGEON-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 365.4, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): N=c1nc(SCCC(=O)O)ss1
InChIKey: NCUAKUWJWFYWMG-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 222.32, ALogP 1.25, HBA 6, HBD 2, PSA 74.04, QED 0.59
Compound (SMILES): CC(SCC(=O)Nc1ccccc1)c1nc(O)c2ccccc2n1
InChIKey: FABKXIXBDZMVHG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.42, ALogP 3.77, HBA 5, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LGKFHNLYIAOFSR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.58, ALogP 2.3, HBA 6, HBD 1, PSA 106.4, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cccs3)C(=O)NC2=S)cc1
InChIKey: CHHLHFPUVAGRDH-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.42, ALogP 2.59, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1OC)C2=O
InChIKey: QNWDCJDPNUAPFW-UNKWGXRISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COCCn1cc(C(=O)N2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: VWXCEHHIUPRJME-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 382.46, ALogP 1.53, HBA 6, HBD 0, PSA 59.71, QED 0.69
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2
InChIKey: WHQOSELLCBRGMN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 327.37, ALogP 2.31, HBA 7, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCc2ccccc21
InChIKey: ZSGQAIHSLREKGR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 3.64, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1
InChIKey: DKLYAPIDKKCSDJ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.34, ALogP 3.71, HBA 4, HBD 1, PSA 53.64, QED 0.8
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1ccc(F)cc1)N1CCOCC1)CCCC2
InChIKey: DGMQUDXLVBFQRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.51, ALogP 4.15, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): N#C/C(=C/Nc1cc(C(F)(F)F)ccc1Cl)C(N)=S
InChIKey: KIVQWEADWULZRF-WAYWQWQTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.71, ALogP 3.46, HBA 3, HBD 2, PSA 61.84, QED 0.51
Compound (SMILES): CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1
InChIKey: KHGLXEIEMQBFOQ-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1
InChIKey: GWEDRNOEFWYKJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.45, ALogP 2.53, HBA 9, HBD 2, PSA 128.46, QED 0.41
Compound (SMILES): CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: AVIGRFVAIULLAQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.72, ALogP 3.03, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IHLQVRGYCNKFET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.59, ALogP 5.56, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccccc1
InChIKey: QQXUHMOOSXZQGF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 3.06, HBA 6, HBD 2, PSA 66.38, QED 0.9
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3Cl)c2c1C
InChIKey: LNGPQXPVWLDELB-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 425.97, ALogP 6.37, HBA 5, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccn1
InChIKey: WFRHFWGYIKABKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 2.77, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1CC1CCCO1
InChIKey: VNMVVAMUCHDYCT-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 381.43, ALogP 3.2, HBA 6, HBD 1, PSA 86.21, QED 0.52
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OUQGKBAYDZZSIA-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 476.66, ALogP 5.01, HBA 5, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): NNC(=O)c1ccc(COc2cccc3ccccc23)cc1
InChIKey: WMGAPIPYCFIIMD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.34, ALogP 3.02, HBA 3, HBD 2, PSA 64.35, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1
InChIKey: JPQRERFEGCTQDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: FQPYGYUNXZLRQB-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 487.6, ALogP 3.11, HBA 6, HBD 1, PSA 73.32, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: ZHCNMEQEIOIASE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.28, ALogP 5.03, HBA 2, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Sc1cccc(Br)c1
InChIKey: ROBJUGYLCFSDHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.23, ALogP 3.91, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccnc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: UECCCIZNWUBYPC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8730 nM (pChEMBL 5.059000015258789)
Descriptors: MW 470.58, ALogP 5.47, HBA 7, HBD 0, PSA 85.7, QED 0.34
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: JKRNYSMGLKKINP-ULKQKBTCSA-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 400.49, ALogP 4.58, HBA 7, HBD 1, PSA 95.16, QED 0.56
Compound (SMILES): O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1
InChIKey: FPQSQSYIVWZIFQ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.77, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2ccc3c(c2)OCO3)c1
InChIKey: UUUBHSDLUIDMLH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.39, ALogP 3.57, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1
InChIKey: VAZUZWQSGGSYOE-SDQBBNPISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.75, ALogP 3.62, HBA 5, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: RHZUDNCYNPRDGJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 12463 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.41, ALogP 4.33, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WJCMARXADJORHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.54, ALogP 4.84, HBA 8, HBD 1, PSA 120.02, QED 0.21