lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCCOC(C)C)cc2)cc1
InChIKey: KLYAHHMPTBLZBC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.56, ALogP 3.66, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: BQXWVFCTOSXHMK-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 285.33, ALogP 1.95, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: DRJKQVBCCZPBQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.51, ALogP 3.34, HBA 7, HBD 2, PSA 85.35, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: IFEPGESVTUPHMJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.33, ALogP 2.9, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): OC1(c2ccc(Br)cc2)C[N+](c2ccccc2)=C2SCCN21.[Br-]
InChIKey: CYJSDIOKSILBPJ-UHFFFAOYSA-M
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 376.3, ALogP 3.36, HBA 3, HBD 1, PSA 26.48, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: PZPRVLDOUDCEAH-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 291.38, ALogP 2.3, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: KILRLDGJRMFIAY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.94, ALogP 4.23, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): Fc1cccc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: CCRUVMLFMLUDIL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.4, ALogP 4.64, HBA 4, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c1
InChIKey: LXCGLXYXEGTQJC-XMHGGMMESA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 464.55, ALogP 6.09, HBA 7, HBD 0, PSA 80.28, QED 0.3
Compound (SMILES): O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
InChIKey: OJYISAUOTBLSLB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 2.68, HBA 7, HBD 1, PSA 114.26, QED 0.57
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: DHHJSSBMRAWXAB-QINSGFPZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 30464 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.39, ALogP 2.09, HBA 6, HBD 1, PSA 92.09, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1
InChIKey: LFMGFJFIFJAACE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 478.53, ALogP 4.1, HBA 9, HBD 1, PSA 100.64, QED 0.38
Compound (SMILES): CCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FVHPSHRDPKNAEV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.45, ALogP 2.51, HBA 6, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1C
InChIKey: ZNZJSSGIBASOHD-YVLHZVERSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.44, QED 0.61
Compound (SMILES): COC(=O)c1nc2ccc(N3CCOCC3)cc2c(C)c1C(=O)OC
InChIKey: GZYKYVFDQFJUKD-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 344.37, ALogP 1.95, HBA 7, HBD 0, PSA 77.96, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1
InChIKey: AVYUVLHWLSMEJX-VOTSOKGWSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.7, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=S(=O)(O)c1cc(/N=N\c2cccc3ccccc23)c(O)c2ncccc12
InChIKey: GTBQEEPPEWJTGD-DQRAZIAOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.4, ALogP 4.76, HBA 6, HBD 2, PSA 112.21, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c1
InChIKey: LYMJTXMZTUYXKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.89, ALogP 4.18, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1
InChIKey: ARYAHAJFKCLQFQ-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 335.48, ALogP 4.06, HBA 7, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: LATFRYJUSOEPIV-DEDYPNTBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.53, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GRDFSALQFNMTBA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.36, ALogP 3.05, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2-c2ccccc2)cc1
InChIKey: AMAKJCMRRWKHKC-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 442.54, ALogP 4.93, HBA 6, HBD 1, PSA 76.88, QED 0.31
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccccc2O)nc2ccccc21
InChIKey: WHGWZZZSNDKTSQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.44, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.68
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1
InChIKey: RVLNJSBWGUYYJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.61, ALogP 5.83, HBA 3, HBD 2, PSA 78.34, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIKey: JRUQWLFYNOXBSV-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 244.27, ALogP 0.94, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): OC1(c2ccccc2)C[N+](c2ccccc2)=C2SCCN21.[Br-]
InChIKey: LBYNXNDXQJZKTR-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 2.59, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): Cc1nnc(S)c2nn(-c3cccc(Cl)c3)c(C)c12
InChIKey: JWGNZMYQNRMNMN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.78, ALogP 3.37, HBA 5, HBD 1, PSA 43.6, QED 0.7
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(N)c(C)cc(C)c2n1
InChIKey: RLFAPDISZTWNHC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.36, ALogP 2.58, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: JPWMUZSDMPUGAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 0, PSA 55.15, QED 0.6
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2cccc(Br)c2)C2=C(O)c3ccccc3C2=N1
InChIKey: WDJHPOCKXSTVQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.23, ALogP 4.83, HBA 4, HBD 1, PSA 75.73, QED 0.58
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC
InChIKey: XZWWDYDUKQCWOJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.4, ALogP 2.37, HBA 7, HBD 1, PSA 82.18, QED 0.69
Compound (SMILES): COc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)c1OC
InChIKey: NYOOGWYADCDYTN-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 479.56, ALogP 4.07, HBA 6, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): c1ccc(Oc2nc(Oc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: WGYJXFOORSDUFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.38, ALogP 3.29, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): COCCNc1nc(-c2cc(C)c(C)cc2C)cs1.Cl
InChIKey: JMGBQCCHYAUDQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.41, ALogP 3.79, HBA 4, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1
InChIKey: FGYIGBHAOHHCHP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.32, ALogP 2.27, HBA 4, HBD 1, PSA 67.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: XRNZRZSWGFKMKA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19806 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 2.78, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIKey: QKTKLNGGOKSXBS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.41, ALogP 1.47, HBA 7, HBD 0, PSA 98.69, QED 0.71
Compound (SMILES): C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: CLGYTJGIIYMRDL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.37, ALogP 1.8, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: MCMSJYVEJOCLNV-QFIPXVFZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.51, ALogP 4.43, HBA 6, HBD 2, PSA 74.16, QED 0.44
Compound (SMILES): Cc1ccccc1OCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WGMFJOZRPPFLRN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.41, ALogP 4.21, HBA 5, HBD 1, PSA 81.47, QED 0.3
Compound (SMILES): COC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIKey: SQLJLYBKFRCWCI-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 287.34, ALogP 1.02, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): COc1ccccc1C1CC(c2ccco2)=NN1c1ccccc1
InChIKey: ZTGYFLKXXLDVSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)N4CCCCC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: CEONMGZLBHUPNY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 3.63, HBA 5, HBD 0, PSA 68.61, QED 0.78
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23
InChIKey: KUOAIVBHAWZENK-AWEZNQCLSA-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 440.48, ALogP 2.37, HBA 7, HBD 1, PSA 79.95, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC1C2=NN(/C(C)=C\C(C)=O)C1c1ccc(F)cc1
InChIKey: DVMRNCHNWCMWFX-OWBHPGMISA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1
InChIKey: VJHQTJSYMUTMEZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.42, ALogP 3.88, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2nc1O)N(Cc1cccnc1)Cc1ccco1
InChIKey: IZQUHYRUCKRFQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.6, ALogP 5.16, HBA 9, HBD 1, PSA 105.99, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1
InChIKey: UPGCEOUJBIHTMY-GGAORHGYSA-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 423.47, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12
InChIKey: VCNFALDAFCYLKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.49, ALogP 2.24, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIKey: OXRRYKXYECAQSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.35, ALogP 2.85, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Fc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1
InChIKey: RZKKGVHUAWXVGC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.75, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CCn1ccnc1C[C@@H]1COc2ccccc2O1
InChIKey: UXABARREKCJULM-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1
InChIKey: OXGZRRABURDAKT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.44, ALogP 3.47, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1
InChIKey: HQQBMWPZHQYSGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 2.05, HBA 5, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UEEFBRHXFDJPTA-GEEGSQFHSA-J
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): O=S(=O)(Nc1cccc(F)c1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: FHANQRFVIQQGLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cl.OCCN(CCO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: MCGUJCPEGXSGER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.41, ALogP 1.44, HBA 5, HBD 3, PSA 68.86, QED 0.59
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1
InChIKey: BNRCZTRHGXAOGI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.44, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NC(C)Cc2ccco2)CC1
InChIKey: MTSDHAPRENYDOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.61, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.72
Compound (SMILES): COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: KCWDMWWTJKXNGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.58, ALogP 2.29, HBA 8, HBD 0, PSA 62.55, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1
InChIKey: PXPTVPPDPSUFIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.71, ALogP 1.76, HBA 4, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1
InChIKey: IIZXXXHROOXRIO-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP -0.16, HBA 9, HBD 3, PSA 114.31, QED 0.58
Compound (SMILES): CC[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1.[I-]
InChIKey: FLTPLPOFUWNWNN-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.45, ALogP 3.77, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc3OCC)nc12
InChIKey: HQWXZTRYIWULAX-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15440
Assay: Inhibition of ABCC5 in human erythrocytes assessed as inhibition of ATP-mediated [3H]cGMP uptake in inside-out vesicles after 60 mins by liquid scintillation counting
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 527.56, ALogP 3.29, HBA 10, HBD 4, PSA 176.76, QED 0.24
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: KHFVLMBXEWCALZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.59, ALogP 5.4, HBA 4, HBD 0, PSA 49.58, QED 0.54
Compound (SMILES): Cc1ccc(CSc2ncnc3onc(C)c23)cc1
InChIKey: VJCITWQWANYIRB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2
InChIKey: HFMGZYULPLCHRF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.34, ALogP 2.89, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2ccccc2s1
InChIKey: UFOUEOTYVCPASR-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 353.45, ALogP 2.45, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)CC#N)cc1
InChIKey: LRIQZFOZSQNHBX-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.32, ALogP 0.54, HBA 4, HBD 3, PSA 94.02, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1
InChIKey: FWRMGIYIXDWIBS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.44, ALogP 2.84, HBA 9, HBD 2, PSA 106.91, QED 0.52
Compound (SMILES): O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21
InChIKey: IBYHEMQITKVYNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.25, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1
InChIKey: VIFPAJXPOFDRRX-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 326.4, ALogP 3.14, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: FYCYBNNFOJAZJQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.4, ALogP 1.34, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C
InChIKey: LIYCQLSOUOZORW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.45, ALogP 4.06, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIKey: PHTAMBMUQWHXLX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2
InChIKey: UYPKYWWJTNIEGA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: KSQQBSHUOFGFPY-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 482.02, ALogP 3.11, HBA 5, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): O=c1n(S(=O)(=O)c2cccs2)c2ccccc2n1S(=O)(=O)c1cccs1
InChIKey: RCSCXFDKMUFCCD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.52, ALogP 2.4, HBA 9, HBD 0, PSA 95.21, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)cc1F
InChIKey: SKQAILJWXNFRPE-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.59, ALogP 4.7, HBA 6, HBD 1, PSA 92.51, QED 0.54
Compound (SMILES): O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12
InChIKey: BMSQIJFIMYFICP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP 1.65, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)c1
InChIKey: NDDXLFAARQEPKC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.8, ALogP 2.69, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: CFGAPKZOVQOXMR-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 409.43, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21
InChIKey: GFPQLUUZCWNZOM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIKey: XPEJGNBNESFSJD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.35, ALogP 1.71, HBA 9, HBD 2, PSA 139.42, QED 0.37
Compound (SMILES): O=C(Nc1csc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: FTCWSIUSMACZBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21
InChIKey: KWMWFCVJEOCDJJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 491.59, ALogP 4.32, HBA 6, HBD 0, PSA 62.62, QED 0.42
Compound (SMILES): Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GGNNFBHVKLYMSL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.43, ALogP 3.41, HBA 6, HBD 1, PSA 94.84, QED 0.49