lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)N1
InChIKey: HGERUGFZJKAXOY-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1
InChIKey: PEVNLTIIBDRACB-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 376.42, ALogP 4.43, HBA 7, HBD 1, PSA 73.82, QED 0.57
Compound (SMILES): Cc1ccsc1CN1CCN(c2ccccn2)CC1
InChIKey: SIAQFVIRDNTJBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.4, ALogP 2.77, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Cc1ccc(OCCCC(=O)NCc2ccco2)cc1
InChIKey: JVAZOVRTIJGDQW-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 273.33, ALogP 3.06, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1
InChIKey: GQIQNLWTVWQKBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.25, ALogP 4.57, HBA 3, HBD 1, PSA 29.33, QED 0.9
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3cccc3)CC2)c1
InChIKey: UJUURVFSCDYCQP-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 297.4, ALogP 2.45, HBA 3, HBD 0, PSA 28.48, QED 0.87
Compound (SMILES): CN(C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1ccccc1
InChIKey: UVXRRTUPOSDVOC-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 416.51, ALogP 3.95, HBA 6, HBD 0, PSA 68.09, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)c1
InChIKey: IEOTUSYKIFLZSS-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 435.51, ALogP 4.93, HBA 7, HBD 2, PSA 107.85, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: QJOQWXLMMZBORZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.52, ALogP 1.62, HBA 9, HBD 1, PSA 112.02, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2
InChIKey: PATGJBRXGOWEMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 388.24, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COCCNC(=O)c1cc(-c2cccs2)on1
InChIKey: MSRZHAHEKVEMBU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.29, ALogP 1.78, HBA 5, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): COc1ccc(N=C(S)N2C3CCC2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1
InChIKey: FIYOFOWNRAVWGF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 498.69, ALogP 4.88, HBA 4, HBD 3, PSA 75.19, QED 0.31
Compound (SMILES): CN1/C(=C\C(=O)c2cccnc2Cl)C(C)(C)c2ccccc21
InChIKey: FXDMGSXKECSUHS-WJDWOHSUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.8, ALogP 4.23, HBA 3, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1[N+](=O)[O-]
InChIKey: ODAFQOSBMYOKRP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.4, ALogP 2.03, HBA 5, HBD 1, PSA 84.71, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C
InChIKey: WMNBSHHOYRSXRQ-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 442.45, ALogP 4.05, HBA 6, HBD 1, PSA 77.11, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)c3cccs3)c12
InChIKey: WVDGOKGKRSRHKQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.99, HBA 6, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O
InChIKey: FCJCTMXAYBPIQV-STZFKDTASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 550.06, ALogP 3.14, HBA 7, HBD 1, PSA 113.09, QED 0.53
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1
InChIKey: STQDZVUOFAEBNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.89, ALogP 4.89, HBA 5, HBD 1, PSA 75.44, QED 0.64
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: UORWECJQEDRIKD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 406.5, ALogP 2.22, HBA 6, HBD 0, PSA 68.31, QED 0.7
Compound (SMILES): COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: HLAGVYZKIHTZPO-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 319.34, ALogP 2.44, HBA 8, HBD 0, PSA 83.29, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1.Cl
InChIKey: GCSDEOFLXWIZPE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCCO)ncnc4c23)CO1
InChIKey: HDGIVUULGSEBSK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.5, ALogP 4.15, HBA 8, HBD 2, PSA 93.3, QED 0.48
Compound (SMILES): CCCCCC1(C)N=C(S)N(c2ccccc2)N1
InChIKey: PNZKZFFPLXJZJA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.41, ALogP 3.59, HBA 3, HBD 2, PSA 27.63, QED 0.63
Compound (SMILES): Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: DPDCNABHDYITJD-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 390.44, ALogP 4.51, HBA 5, HBD 0, PSA 72.64, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1
InChIKey: FVXDZOJIFLOQFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.47, ALogP 2.03, HBA 8, HBD 3, PSA 145.07, QED 0.52
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIKey: WZXFOLPXUKAHBN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.6, HBA 7, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIKey: QYWLLPNQWRGTQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11958 nM (pChEMBL 4.921999931335449)
Descriptors: MW 397.21, ALogP 2.65, HBA 6, HBD 1, PSA 94.59, QED 0.6
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC
InChIKey: XTPJBWUTBKKSGH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.51, ALogP 2.36, HBA 8, HBD 2, PSA 131.11, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C2CSCN21
InChIKey: CIEPJQVBYARERO-REXMHCTCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.57, ALogP 4.72, HBA 6, HBD 1, PSA 92.55, QED 0.33
Compound (SMILES): CCCCn1c(S)nnc1-c1ccco1
InChIKey: UCNUVULQRPKGBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.3, ALogP 2.63, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2cc(F)ccc2c1Cl
InChIKey: KYLQWFLZQHIKBN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 450.88, ALogP 3.43, HBA 6, HBD 0, PSA 80.06, QED 0.57
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1
InChIKey: QIELAXHMCLKKCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.39, ALogP 2, HBA 6, HBD 0, PSA 68.46, QED 0.8
Compound (SMILES): O=C(NNc1cccc([N+](=O)[O-])c1)/C(=C\c1cccnc1)NC(=O)c1ccccc1
InChIKey: SINNXZVKMDJULT-XDHOZWIPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.4, ALogP 2.9, HBA 6, HBD 3, PSA 126.26, QED 0.32
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: MCYJXQZZQNDVJV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.3, ALogP 1.55, HBA 7, HBD 1, PSA 107.71, QED 0.65
Compound (SMILES): CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UMQAQOJCJWDFIY-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 410.54, ALogP 4.25, HBA 6, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): COC(=O)CNc1nc(-c2ccncc2)nc2ccccc12
InChIKey: XZLYPBBYNXOCJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.28, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): CCOC(=O)C1Nc2c(F)cc(C)cc2C2c3ccccc3CC12
InChIKey: NVUWQTLUUFNIEY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 325.38, ALogP 3.8, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCN1CC2=C(OC(N)=C(C#N)C2c2ccccc2)/C(=C\c2ccccc2)C1
InChIKey: MQLMQPAZKQROAZ-UYRXBGFRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.47, ALogP 4.17, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): Cc1ccc(Cl)c(OCCN2CCCC(C)C2)c1.O=C(O)C(=O)O
InChIKey: PCVQJLPGUGMJLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.8, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cc(Cl)ccc2C)CC1
InChIKey: ANVDJDPTKMXAED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 427.01, ALogP 4.05, HBA 4, HBD 1, PSA 48.38, QED 0.42
Compound (SMILES): Cc1c(NC(=O)CCCOc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: LGBXPIJELSNQSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 314.34, ALogP 3.7, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIKey: YPGBCTHYJSFDGP-UHFFFAOYSA-N
Target: General amino acid permease AGP1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25376
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically AGP1 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488790, AID488818]
Measurement: EC50 = 6921 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.27, ALogP 3.75, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: HKUYAPIKBDUXFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.56, ALogP 3.87, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): O=C(NCCSc1ccccc1)c1cncc(Br)c1
InChIKey: GCEQPUDOLRLYRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.24, ALogP 3.37, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: NMSLUOCQLYNUMW-VAWYXSNFSA-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 380.47, ALogP 2.31, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccccc4)c(C)nc32)cc1
InChIKey: SMHMPWZUUFMKOJ-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 412.54, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2ccccc2c1=O
InChIKey: DACDWRDRZWTTNX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.48, ALogP 2.56, HBA 8, HBD 1, PSA 99.52, QED 0.34
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1OC
InChIKey: SWVSCXHJGIUVCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.48, ALogP 3.53, HBA 7, HBD 1, PSA 111.01, QED 0.54
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cc2ccccc2)cc1
InChIKey: WXYOUFIOUZEKPE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.37, ALogP 3.26, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C
InChIKey: LANTWTDYHSIABX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 3.71, HBA 9, HBD 0, PSA 116.73, QED 0.37
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIKey: LZFYNJCRHCGZIV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.92, ALogP 4.34, HBA 7, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1Cc2ccccc2C1
InChIKey: XSJCGFCLJIYHHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Cc2nnc(C)s2)c(OC)c1
InChIKey: PYQLGHNBCIZYGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.33, ALogP 2.29, HBA 6, HBD 0, PSA 61.31, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3C4C=CC5(CN(Cc6ccccc6Cl)C(=O)C35)O4)CC2)c1
InChIKey: BYZCBTXPYHQRRF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.99, ALogP 2.98, HBA 5, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCCC3(CCCCC3)C2)cc1
InChIKey: ZTFNUZSVEZZSEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.55, ALogP 2.96, HBA 7, HBD 0, PSA 80.98, QED 0.76
Compound (SMILES): Fc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: YQHTUBWTKGAXAW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.38, ALogP 5.75, HBA 2, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C
InChIKey: IWOJTBFVQWMRDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.27, ALogP 4.47, HBA 5, HBD 1, PSA 90.06, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: NBSJGBXKNIJALD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.75, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: DCPOWQSSCMXZFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UWHKABREGUNSCC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 3.48, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cc(OC)ccc2OC)C1=O
InChIKey: FGLDKBKKTADHNF-NTCAYCPXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.38, ALogP 2.04, HBA 6, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)s1
InChIKey: AZARMSUWDMEBIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.57, ALogP 4.18, HBA 8, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1C)=N2
InChIKey: XNJPEFQNYCZHAW-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 381.46, ALogP 3.54, HBA 6, HBD 0, PSA 63.49, QED 0.81
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1
InChIKey: NZRATORTMDZJPL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: XHCHYXKCXIAXDT-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 330.46, ALogP 2.39, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CCCCCC(=O)NNC1=NCC(Cc2cccc(Cl)c2)S1
InChIKey: NMVDGXPGBGBKPM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.89, ALogP 3.56, HBA 4, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1
InChIKey: CLXVGKKSRFLGTG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.45, ALogP 4.49, HBA 5, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C)c3cc4c(cc3n2)OCO4)c1.Cl
InChIKey: XEGAPRZPQZCLHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.9, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SLAGKUVKKQBVOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.52, ALogP 1.64, HBA 7, HBD 1, PSA 130.16, QED 0.44
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCN(c2ccccc2)CC1
InChIKey: XLQWPNMDRBECHV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.35, ALogP 2.9, HBA 5, HBD 0, PSA 62.72, QED 0.74
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2nccs2)c1
InChIKey: IYFQVUOFDNPEDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 2, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1
InChIKey: HUCGUDGQYHGRBC-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 27750 nM (pChEMBL 4.559999942779541)
Descriptors: MW 304.34, ALogP 2.76, HBA 5, HBD 0, PSA 69.67, QED 0.58
Compound (SMILES): COc1ccc(N=C(S)Nc2ncccc2C)c(OC)c1
InChIKey: VUNXUJWCGQLSKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: HLTBWYWHWSCSST-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.52, ALogP 3.72, HBA 3, HBD 1, PSA 27.74, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: STMXDGLZXDOVJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.69, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: NKHKKPPGUFVICA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.41, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl
InChIKey: FGXWBLXCXQROSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1
InChIKey: PWTMPPJXTISSCI-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 266.26, ALogP 2.38, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1
InChIKey: YCAWSRFYBFUHRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.83, ALogP 3.48, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1cc(N=C(NS(=O)(=O)c2cc(F)ccc2F)c2ccccc2)n(-c2ccccc2)n1
InChIKey: WDIHGAVNVBVXDO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.49, ALogP 4.52, HBA 5, HBD 1, PSA 76.35, QED 0.36
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(O)n2)n1.Cl
InChIKey: LCNCIGFXLJTJMD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 368.44, ALogP 1.78, HBA 9, HBD 2, PSA 114.3, QED 0.43
Compound (SMILES): Cn1cccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: AFYIQDHWJYALKM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 242.24, ALogP 2.48, HBA 4, HBD 1, PSA 76.75, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(NC(=O)c4ccco4)c3)nc2c1
InChIKey: FXKPMHAUESWTHM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccc(C=O)cc2)c2ccccc2)cc1Cl
InChIKey: ZYTKCPPYDSQBFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.85, ALogP 5, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCCC2
InChIKey: IOHLHWMONFPKCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.54, ALogP 4.84, HBA 6, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: ONJSSTQFERFDFA-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 364.4, ALogP 3.95, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIKey: GHKYGLGCLWTXTK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIKey: HUXOCQDXGNSWCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.24, ALogP 3.28, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1
InChIKey: BIYDGMUSKQFINS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.57, ALogP 3.35, HBA 8, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): Oc1cc(C(F)(F)F)nc2ccc(OC(F)(F)F)cc12
InChIKey: FOSLEIYRFCRULX-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 297.15, ALogP 3.86, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIKey: MNVWGPUDINEAEW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.58, ALogP 3.84, HBA 6, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC
InChIKey: AWRRJSJEZMXRLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.5, ALogP 2.89, HBA 8, HBD 2, PSA 112.5, QED 0.43