lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: UGGKRXKFQMVAEG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.27, ALogP 0.63, HBA 6, HBD 2, PSA 93.06, QED 0.78
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: OZJQHRRGJJVKET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.48, ALogP 4.53, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1
InChIKey: FHLOMVFBBXBFMS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.74, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1
InChIKey: CVNILSGPAGCTHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.4, ALogP 2.86, HBA 6, HBD 1, PSA 91.81, QED 0.87
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: NNGXWSJCTXANCH-DHZHZOJOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 3.62, HBA 5, HBD 1, PSA 68.38, QED 0.8
Compound (SMILES): Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: FHCFHYZGMGFRJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.33, ALogP 1.9, HBA 7, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1
InChIKey: UTDXHEHIDDGBFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.39, ALogP 3.23, HBA 6, HBD 2, PSA 98.88, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O
InChIKey: VZBFXCHCSOFTQH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.54, ALogP 4.02, HBA 4, HBD 1, PSA 50.5, QED 0.88
Compound (SMILES): Oc1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIKey: AMPIAJAEPGYBAA-VMPITWQZSA-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 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: NSJPASQMJUSERP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 17673 nM (pChEMBL 4.75)
Descriptors: MW 499.61, ALogP 3.22, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12
InChIKey: FOOAKAQZEAOZQZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.41, ALogP 3.6, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cn1c(=O)c2nc(N=NNc3ccccc3F)[nH]c2n(C)c1=O
InChIKey: CQVXYZKCWRVWRZ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.28, ALogP 1.21, HBA 7, HBD 2, PSA 109.43, QED 0.56
Compound (SMILES): Cc1csc(=N)n1-c1ccc(Cl)cc1
InChIKey: HOMJCFQTVDTGNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.72, ALogP 2.98, HBA 3, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)c2csnn2)cc1
InChIKey: MWGIOCHDRCEZFP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.32, ALogP 2.91, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc(O)cc3O)nc2c1
InChIKey: GOROKCHTQHLIIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccccc3)c2)n1
InChIKey: HZIHMEUDXCSJHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 352.42, ALogP 2.62, HBA 5, HBD 3, PSA 84.2, QED 0.29
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: XZDCSBQBJZBHKX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.43, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1
InChIKey: HYBPMVMFJHCPNE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 318.43, ALogP 3.01, HBA 8, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1nn(CCC#N)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2
InChIKey: WILYTSZUQRYOIG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.42, ALogP 3.38, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIKey: GFEKLBDHBMNXSW-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.46, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S
InChIKey: MVYAHKHKRGDCQD-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.47, ALogP 3.36, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(S)NC2CCCCC2)cc1
InChIKey: ZXRDXVAFRQBJQE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.46, ALogP 2.89, HBA 2, HBD 2, PSA 58.53, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: NMJGZBDETNIMOZ-ATVHPVEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.79, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: LBZBKSKOQQMJKF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.54, ALogP 4.88, HBA 7, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCC(Cc3ccccc3)CC2)cc(Cl)c2cccnc12
InChIKey: OOEAPXRETVROJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 6.03, HBA 4, HBD 1, PSA 49.25, QED 0.41
Compound (SMILES): CCCOC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: IGODAMKJNDXLHY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.45, ALogP 3.84, HBA 7, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1
InChIKey: IMLVCASAGOAUAF-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 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: UGCMUKUXNTUIEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.8, ALogP 3.68, HBA 5, HBD 2, PSA 116.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccco1
InChIKey: CTPZVSOXBBLRFZ-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: OSMRQQWFFUNYPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.96, ALogP 2.81, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: BEDRASDCVGOBRO-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 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1
InChIKey: WYUZMROWCYDDMT-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1
InChIKey: RDUQAOLDJRZPCF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.53, ALogP 2.07, HBA 6, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIKey: OVYGUOGQNYMHFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: BYZCCTRYGXVFHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.6, ALogP 4.78, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1
InChIKey: QAXYUSADKGYMNZ-CPNJWEJPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.41, ALogP 2.73, HBA 5, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: WDJCOQCXMCIUHQ-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 350.4, ALogP 3.21, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c1
InChIKey: DFINJOFCTCSTNQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.52, ALogP 2.67, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12
InChIKey: WHHSQIIMIVBFJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.43, ALogP 3.28, HBA 7, HBD 1, PSA 94.92, QED 0.49
Compound (SMILES): CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZVXDKXMLYYUAIV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.16, ALogP 4.16, HBA 4, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1c[nH]c2ccccc12
InChIKey: CYFHHWFSOJXAJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.47, ALogP 5.12, HBA 5, HBD 1, PSA 67.75, QED 0.23
Compound (SMILES): Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1
InChIKey: GLCNSQWOANYMNW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  4672 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.02, ALogP 5.77, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIKey: FEUSUMOGHXMVBM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.33, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): SC1=NC(c2cccs2)=CC(c2ccc(Br)cc2)N1
InChIKey: QGFRSHALIWYLOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.29, ALogP 4.48, HBA 3, HBD 2, PSA 24.39, QED 0.77
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1F
InChIKey: GBJODYXLOLVZBD-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 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): CCOC(=O)c1c(N)sc(N)c1C(=O)OCC
InChIKey: UCZCHDINMZWYIQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.3, ALogP 1.27, HBA 7, HBD 2, PSA 104.64, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N
InChIKey: JWQRMNHUGKWBQW-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 282.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.74
Compound (SMILES): COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC)c3c2)c(C)o1
InChIKey: RKEHNDHIIBVEJV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.79, HBA 7, HBD 0, PSA 88.11, QED 0.64
Compound (SMILES): CCNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: YARWAOOHYQHUQY-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 385.54, ALogP 5.33, HBA 7, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: LZOCRTGDFVXVLX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3)c2cc1OC
InChIKey: OGBSYIBKUOKZLS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O
InChIKey: BHSDAEPNILGNLG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.43, ALogP 2.01, HBA 7, HBD 5, PSA 136.72, QED 0.33
Compound (SMILES): O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIKey: SEIFYKVCGHTWKI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64599 nM (pChEMBL 4.190000057220459)
Descriptors: MW 482.45, ALogP 3.66, HBA 8, HBD 2, PSA 144.43, QED 0.23
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC
InChIKey: ZILGSWPMQHJJLH-QNGOZBTKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.54, ALogP 3.02, HBA 7, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: ZHFZNSQNUXYTGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: UQXFDVVRRYFPGI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.83, ALogP 3.1, HBA 6, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(OC)cc1
InChIKey: LVQVEKLXWORDSL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.89, ALogP 4.67, HBA 6, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
InChIKey: GLEAWWBZGOVDFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 33234.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 337.4, ALogP 4.47, HBA 6, HBD 0, PSA 56.99, QED 0.49
Compound (SMILES): CCCCCCCN(C(=O)CCl)c1cccc(C)c1
InChIKey: CXTUMFRDQUSBHQ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 281.83, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1O
InChIKey: BFBCHLVNXAHMHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.42, ALogP 4.27, HBA 5, HBD 3, PSA 87.6, QED 0.64
Compound (SMILES): O=C(CN1CCOCC1)c1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: WVLXPCLBGWOXJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2
InChIKey: UHRBDHPBCHWWAG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)cc1
InChIKey: QHOIIZHROWHHLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.41, ALogP 4.69, HBA 7, HBD 0, PSA 74.18, QED 0.46
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)cc1C
InChIKey: YOSHIZWQPRBRCO-STZFKDTASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.56, ALogP 4.79, HBA 8, HBD 3, PSA 108.31, QED 0.21
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)c(O)c1)CC2=O
InChIKey: ADFZZQAJJGHYDR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1
InChIKey: CQMNUARFKAHIIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.44, ALogP 5.12, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: JVXBLEUHNIZENT-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1C
InChIKey: HTOOEHWYLAQZLF-RQZCQDPDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.44, ALogP 3.59, HBA 7, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1Cl
InChIKey: CLBLKMZGYXJFIP-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 342.8, ALogP 4.84, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: QYXLSUDIEWJCNW-AQTBWJFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.62, ALogP 2.9, HBA 6, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CCn1c(NC(=O)c2cccs2)nc2ccccc21
InChIKey: UVQPAHGWEJTPKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.35, ALogP 3.37, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
InChIKey: WUIYNUIAZNPRMA-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 381.87, ALogP 4, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1
InChIKey: IUNXQTGUWLWPQU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 327.25, ALogP 1.6, HBA 6, HBD 2, PSA 131.55, QED 0.38
Compound (SMILES): CCC(C)NC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: RIBAOIOIVBWMEY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1
InChIKey: PDNRMSRZWWVJQE-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 31682 nM (pChEMBL 4.5)
Descriptors: MW 429.87, ALogP 5.29, HBA 6, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1
InChIKey: XCZAIVOWTDVZCX-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 374.44, ALogP 3.67, HBA 5, HBD 0, PSA 73.37, QED 0.68
Compound (SMILES): CCCSc1cc(NCCOC(=O)CCC)c([N+](=O)[O-])c2nonc12
InChIKey: HDHAYHLXACTECL-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  16300 nM (pChEMBL 4.788000106811523)
Descriptors: MW 368.42, ALogP 3.39, HBA 9, HBD 1, PSA 120.39, QED 0.22
Compound (SMILES): CCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: KLOCVDUGNIGCCY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.71, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CCOC(=O)COc1ccc2ccccc2c1/C=C/[N+](=O)[O-]
InChIKey: WAZYCJASOMJTGS-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.3, ALogP 3.03, HBA 5, HBD 0, PSA 78.67, QED 0.47
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])c1ccc(Cl)s1
InChIKey: CKTKFEWOMQQSNQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.71, ALogP 2.97, HBA 6, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)c1
InChIKey: LGIVNAPVRJOEIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 4.68, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1OC
InChIKey: CDPQLJPWAPUNKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 328.35, ALogP 3.13, HBA 8, HBD 0, PSA 74.68, QED 0.57
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CC1CCCO1
InChIKey: BONPWWAMUUSTCX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.5, ALogP 3.23, HBA 8, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIKey: SLHLOLWJUOMYCD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 = 24780 nM (pChEMBL 4.610000133514404)
Descriptors: MW 514.48, ALogP 3.67, HBA 9, HBD 1, PSA 133.51, QED 0.42
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2)cc1Cl
InChIKey: MIKWSOUOBKKUJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.74, ALogP 3.87, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1ccsc1
InChIKey: ISQJAKKXMSYAOB-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 321.4, ALogP 2.67, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PBTDTOQAYVTHLL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.5, ALogP 2.46, HBA 5, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5F)CC4)ccc3n2)CC1
InChIKey: FULWIWRWOXIENS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.67, ALogP 4.34, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: IWNUQKTYIYGTEN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.81, ALogP 4.19, HBA 5, HBD 1, PSA 58.9, QED 0.73