lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(F)cc1)=N2
InChIKey: DXJJUAJAYPLCIW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.31, ALogP 3.81, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: VFSOHMZICXMFJU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.42, ALogP 3.56, HBA 5, HBD 2, PSA 84.86, QED 0.87
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1
InChIKey: MHXSZWHQYPAFRO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.37, ALogP 4.28, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: CHDRVAGMAVGMPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.27, ALogP 3.27, HBA 4, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1
InChIKey: GUFOXFGOAZJHND-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 331.87, ALogP 4.87, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: WHNMZXGQJQPJJK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.79, ALogP 0.38, HBA 6, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc(F)cc1
InChIKey: DMSRFFUUYVAHRE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 2.56, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: LCFRXYNGFSBFGV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 308.36, ALogP 4.1, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1
InChIKey: NFBCIGQDDFEKTM-LBPRGKRZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.54, ALogP 4.45, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCCCC1
InChIKey: SEYSDTLNIFMGOX-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 330.34, ALogP 3.39, HBA 5, HBD 0, PSA 85.82, QED 0.62
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)ccc1O
InChIKey: RUMYWCRTFTZLLG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.42, ALogP 3.65, HBA 6, HBD 1, PSA 92.87, QED 0.55
Compound (SMILES): O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccccc1
InChIKey: GWMWNIPOHDICEO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.35, ALogP 2.46, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: ONLZOEOBFXLYRS-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 362.42, ALogP 2.53, HBA 7, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-SCORJZKRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): CCCCN=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: HUAUEHAQZCADIY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.44, ALogP 4.42, HBA 2, HBD 2, PSA 27.63, QED 0.27
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1
InChIKey: KGOXTNWYFSRSPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.5, ALogP 4.18, HBA 6, HBD 1, PSA 98.25, QED 0.34
Compound (SMILES): COC(=O)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2cc(OC)ccc2C1=O
InChIKey: ZEWKBBONWLLXRC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.57, HBA 6, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: LXFBSCKJEIVRGP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 pre-incubated for 10 mins before L-Trp as substrate addition and measured after 30 mins by colorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 227.74, ALogP 3.75, HBA 3, HBD 1, PSA 12.89, QED 0.73
Compound (SMILES): c1nc2nc[nH]c(NC3CCCCCC3)c-2n1
InChIKey: HWFPCEOCXDTMFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.3, ALogP 2.44, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccc(OCC)cc3)SC2)c1C
InChIKey: VXNVRTDYAKCXNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.5, ALogP 4.13, HBA 7, HBD 2, PSA 88.07, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccnc3SCc3cccc(Br)c3)CC2)cc1
InChIKey: HETVARGYCHSKGE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.45, ALogP 5.11, HBA 5, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1
InChIKey: IKLYFNRAFUCZMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.76, ALogP 5.88, HBA 5, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccccn2)cc1
InChIKey: GRFXYHJMEXUQOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 3.16, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1
InChIKey: MNPYUVYPXPTXGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.31, ALogP 3.58, HBA 3, HBD 1, PSA 59.47, QED 0.81
Compound (SMILES): O=c1c2cc3ccccc3n2cnn1Cc1ccccc1F
InChIKey: HTUBSSQZKJHCRB-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 293.3, ALogP 2.84, HBA 4, HBD 0, PSA 39.3, QED 0.57
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1
InChIKey: GINUOIYBXJCKOP-UVTDQMKNSA-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 358.44, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)cc1)N1CCc2ccccc2C1.Cl
InChIKey: VLIWPFUHSAHGRO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 332.53 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.49, ALogP 3.67, HBA 6, HBD 1, PSA 67.07, QED 0.73
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)C(C)C)cc1
InChIKey: BPBDVEZZLKLLGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.52, ALogP 5.4, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)cn1
InChIKey: JSHNIHPGRAFNFK-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 348.49, ALogP 4.58, HBA 3, HBD 1, PSA 36.85, QED 0.75
Compound (SMILES): CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: NGPWNERVUAIASC-MERQFXBCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.38, ALogP 2.91, HBA 5, HBD 2, PSA 80.73, QED 0.71
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: KJEKZRLUDZNTHO-MRXNPFEDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.25, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1
InChIKey: SYHQGJPSSJBLEG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.43, ALogP 3.46, HBA 3, HBD 4, PSA 64.85, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: BSNRQJGIVRXOPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.83, ALogP 4.08, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCc2ccccc21
InChIKey: QAWAOTHEWUVSPU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.37, ALogP 3.03, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: XWIOVBFOMIECGL-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 286.72, ALogP 3.81, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1
InChIKey: GMABSQHMTMQRTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.35, ALogP 1.64, HBA 8, HBD 0, PSA 93.05, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: QAYWRGBAKOBVFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 4.85, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: RKKDEYVFZYRWJR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.75, ALogP 3.87, HBA 5, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): Cc1ccc(Sc2cnc3ccccc3n2)cc1
InChIKey: DHDSJQSPNOZFPG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.34, ALogP 4.09, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F
InChIKey: FSYPCQQGEPDNJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 3.7, HBA 4, HBD 0, PSA 50.5, QED 0.71
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: KISJVMYBWGOWDW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccco1
InChIKey: MSMZLFRGZQEXER-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.39, ALogP 4.59, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F
InChIKey: CCJYANKDBNUPTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(OC)c1
InChIKey: IKAPNLGFCZTPFS-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.52, ALogP 1.46, HBA 6, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: MICCIASJWREYHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.4, ALogP 2.4, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: BFCCZMNFROWULC-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 315.8, ALogP 4.59, HBA 4, HBD 2, PSA 50.08, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: AUTDOOQJXFNLPJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.59, ALogP 4.81, HBA 4, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCCc2ccccc21
InChIKey: VEIXNOODGDTSHF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.46, ALogP 3.94, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ISWGXTCMRGCRMM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  6624 nM (pChEMBL 5.178999900817871)
Descriptors: MW 424.52, ALogP 2.77, HBA 7, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): O=C1CCCC(O)=C1C(C#Cc1ccccc1)C1=C(O)CCCC1=O
InChIKey: DZFUFQLTAAOJHG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCn1c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc2n(CCC)c1=O
InChIKey: XFYSMYCMXGKFFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.35, ALogP 3.66, HBA 6, HBD 0, PSA 70.03, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIKey: JGPNTZICCWADOL-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C)C1=O
InChIKey: QPOLNCLDOZWETF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 3.03, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4
InChIKey: UMFTXWDFJYEHME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.56, ALogP 4.02, HBA 7, HBD 0, PSA 55.43, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: QUIANYHQAVDUQC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.34, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C
InChIKey: KHPHSWOODASBCY-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.36, ALogP 2.51, HBA 6, HBD 1, PSA 64.31, QED 0.88
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)c(C)o1
InChIKey: DGEODRUFURXBMM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.2, ALogP 3.76, HBA 5, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1
InChIKey: MOWMGEHVQFNZMC-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 280.33, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(Cl)cc1)C(=O)OC2
InChIKey: DFBIMCVZDSDHHE-CHHVJCJISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.77, ALogP 3.95, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: PTTHOVHGPPERMY-ZUKKLESISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 554.71, ALogP 5.67, HBA 6, HBD 1, PSA 62.24, QED 0.3
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C(C)(C)C)cc1)=NCC(=O)N2CC(=O)Nc1nccs1
InChIKey: FTXIODUMEJQJFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.63, ALogP 4.94, HBA 6, HBD 1, PSA 74.66, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: YBFZOHMYGNMPAY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.77, ALogP 3.93, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): Cn1c(C(=O)OC(C(=O)NC2CCCC2)c2ccncc2)cc2sccc21
InChIKey: NERJLFXZYXRXSA-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 383.47, ALogP 3.59, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1
InChIKey: VAVJOHHZZBATAJ-KAMYIIQDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.31, ALogP 6.13, HBA 4, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: LGNHMCIOQVDUED-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 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCc1nc2ccccc2n(CC)c1=O
InChIKey: SLYUSZRGTBDUIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 202.26, ALogP 1.98, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1
InChIKey: LOLNXYLYAAHIGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.44, ALogP 2.38, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C
InChIKey: XDNJVLBRMYHSFC-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 374.47, ALogP 3.65, HBA 7, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
InChIKey: SCMRSTXDCBCLRG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.31, ALogP 1.02, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: FICSYWUBABJDHB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.27, ALogP 1.18, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: ZSUKOYLQVRTNHY-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 430.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.43, QED 0.65
Compound (SMILES): COc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c(OC)c1.Cl
InChIKey: GELKWDWIUBHSHY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.45, ALogP 3.98, HBA 7, HBD 2, PSA 77.53, QED 0.64
Compound (SMILES): NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChIKey: ONWHQODUHXQAOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.13, ALogP 2.66, HBA 4, HBD 2, PSA 63.83, QED 0.66
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: GSKIXUQYMZPOMI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.56, ALogP 3.16, HBA 6, HBD 1, PSA 101.37, QED 0.64
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1
InChIKey: WPKZMUWXAYFWJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.14, ALogP 4.35, HBA 3, HBD 3, PSA 66.3, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c3nonc23)C1
InChIKey: XEDJVNFXFCOYKM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.31, ALogP 1.91, HBA 8, HBD 0, PSA 111.6, QED 0.48
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
InChIKey: JDMCEAMFWNWNEQ-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.4, ALogP 3.98, HBA 4, HBD 1, PSA 96.03, QED 0.23
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QOYWBWOYXSIYJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc2n(n1)C(C(F)(F)F)CC(C1CC1)N2
InChIKey: OOIIANIFWVIHLY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.45, ALogP 4.17, HBA 6, HBD 2, PSA 71.84, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13.[Br-]
InChIKey: HJFAOSUMJYNIBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.51, ALogP 6.67, HBA 2, HBD 0, PSA 21.17, QED 0.23
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: FEQNWINUVOBUMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): O=C(O)c1cncc(C#CCC2CCCCC2)c1
InChIKey: OIXZVVLCCMRMDO-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 243.31, ALogP 3.1, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(O)CCNc1ccc(NCCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIKey: PANBVVFPWHIMKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.37, ALogP 2.24, HBA 6, HBD 4, PSA 132.8, QED 0.47
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PBEXWGCHZSTBSH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 554.15, ALogP 4.64, HBA 9, HBD 3, PSA 86.28, QED 0.16
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)c1
InChIKey: OKYRYCAREFYSDD-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 411.53, ALogP 3.06, HBA 5, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)no1
InChIKey: VTROJRDYPAIDOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.41, ALogP 3.73, HBA 6, HBD 1, PSA 81.43, QED 0.81
Compound (SMILES): CN(C)C=C1C(=O)c2ccccc2C1=O
InChIKey: MVUJXFMCAICFMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 201.22, ALogP 1.51, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: HFRAAKFRYWBMBY-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 364.4, ALogP 4.57, HBA 4, HBD 2, PSA 80.57, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(-c2ccccc2)n1
InChIKey: IUIJAHSUMCGBLF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.49, ALogP 4.4, HBA 4, HBD 0, PSA 32.26, QED 0.69