lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIKey: CALWCMXGXCGPJZ-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 318.4, ALogP 2.44, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: CIBVMEFDJJDXIF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.37, ALogP 2.53, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): COc1cccc(=O)c2c(C)oc(C)c12
InChIKey: DOQWUCGTHCWHNF-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 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCN(CC)c1nc(Oc2ccc(C(=O)OC)cc2)nc(N2CCOCC2)n1
InChIKey: WNHAQUGNNHOIBA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.13, HBA 9, HBD 0, PSA 89.91, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c12
InChIKey: LUSZBPJAUWMFKY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.87, ALogP 3.69, HBA 7, HBD 0, PSA 71.7, QED 0.62
Compound (SMILES): CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c3ncccc3C2=O)O1
InChIKey: QDOHSDLRRDXOMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.57, ALogP 3.44, HBA 9, HBD 0, PSA 83.95, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccncc1
InChIKey: WRKIXAFDMHSJOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.52, ALogP 4.76, HBA 2, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: DSQKTRIBANKXHF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7181.68 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: OLMNDABJDQSAJG-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 392.48, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1
InChIKey: OKODXEZWRZODPP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.55, ALogP 1.61, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIKey: LZZIRIFROQTDCO-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 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: CWBJXHYLZZJPBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 543.45, ALogP 4.61, HBA 6, HBD 2, PSA 118.64, QED 0.41
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1
InChIKey: ROFSVDRDYZAHNK-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 279.3, ALogP 2.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1
InChIKey: FAIAGMVQEOPUTH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.19, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1cc(Cl)ccc1Cl
InChIKey: KORLAIYENSBULC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)CCC2)c1ccccc1O
InChIKey: WAHZSOZHLCYJJD-WQRHYEAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 2.64, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C
InChIKey: JZOLIRFHIABBMR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.96, ALogP 4.69, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): Oc1nc(Nc2cccc(Cl)c2)sc1/C=C1\C=Nc2ccccc21
InChIKey: VABJJOYZMBJQBL-DHZHZOJOSA-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 353.83, ALogP 5.5, HBA 5, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): CCN1C(=O)/C(=C\N2CCCCCC2)SC1=S
InChIKey: DFRHNVHQCUUQAZ-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.42, ALogP 2.58, HBA 4, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1
InChIKey: DBWUIZGNBARRLJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Dose response assay for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID489013, AID489014, AID493114, AID493115]
Measurement: EC50 > 85284 nM (pChEMBL 4.068999767303467)
Descriptors: MW 481.6, ALogP 4.22, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1
InChIKey: CEFLYJFGZHFCHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.36, ALogP 3.03, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2CCc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: WLAPZCBPXKAQTR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.42, ALogP 4.71, HBA 8, HBD 0, PSA 129.88, QED 0.28
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1
InChIKey: GXTSCSPSZPDOSU-BJMVGYQFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.39, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc1
InChIKey: XLLGHEQAHPGDDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.5, ALogP 4.52, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): O=C(/C=C/Nc1ccccc1F)c1cccs1
InChIKey: JXUWWEKQHKACJG-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: WVXFMZFWNFNFAR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.38, ALogP 3.55, HBA 4, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)n1cccn1
InChIKey: VKHNISLJFFXIOI-HWKANZROSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.12, ALogP 3.54, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CCc1ccc2[nH]c3nnc(N)c-3cc2c1
InChIKey: HYNZISBOSPUEJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.26, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C(C)C)cc3)n2n1
InChIKey: UWPJQCLCUVYKLJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 535.68, ALogP 6.03, HBA 8, HBD 1, PSA 90, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HVYAMZILOXKXBY-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 364.85, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC(C)(C)n1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: YEPPMPWZLDNTCO-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 283.33, ALogP 3.64, HBA 4, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: LTGDYLOCJLFOLQ-ZOWNYOTGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.45, ALogP 2.27, HBA 6, HBD 1, PSA 85.25, QED 0.75
Compound (SMILES): O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1
InChIKey: CPQWYQYYKHMQNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.32, ALogP 3.06, HBA 3, HBD 2, PSA 77.84, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1n[nH]c(C(F)(F)F)n1
InChIKey: VMGMYZKRAXHYGD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.22, ALogP 3.81, HBA 7, HBD 1, PSA 127.85, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C
InChIKey: YXKSWCXZPKBETA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.4, ALogP 3.49, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: XAWLFKGEPVBUIF-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 262.29, ALogP 1.06, HBA 7, HBD 1, PSA 112.79, QED 0.64
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3OC)c2n1
InChIKey: UGIHWTVWYQGXHN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.37, ALogP 2.52, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: LNFOXFZVGRTHAZ-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 371.44, ALogP 3.03, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: BIJXBLFFIHNSQW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.44, ALogP 2.26, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3Cl)C(=N)N21
InChIKey: AXOJXUIKVYEEHL-SKGSMITLSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.9, ALogP 2.75, HBA 7, HBD 1, PSA 107.95, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: RWRFLHODBKWVMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.48, ALogP 4.03, HBA 7, HBD 2, PSA 98.51, QED 0.45
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: PUBYRFPEZCWRRW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.38, ALogP 3.04, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: CDUUHIQFVLVPDY-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 409.29, ALogP 3.73, HBA 7, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XAZUHZCHWZSCSD-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.47, ALogP 5.33, HBA 3, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1C
InChIKey: PMNWNKAERCBFFW-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 350.46, ALogP 5.07, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: CRYPVBUFABUDFA-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 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UZIFVSJLWSGPSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.42, ALogP 3.27, HBA 4, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: VFJZPUKXXPGRNK-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 359.48, ALogP 2.81, HBA 5, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1
InChIKey: HXUXVDLSRWEPLV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.47, ALogP 2.68, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: LIZVVNFAFNWMLU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.31, ALogP 3.67, HBA 5, HBD 2, PSA 93.45, QED 0.74
Compound (SMILES): Cc1nn2c(NCC(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: YWFFERYXOWUFSK-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.44, ALogP 4.26, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccccc1Cl)C2=O
InChIKey: REVNSTLOELMCJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.7, ALogP 2.36, HBA 4, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CCc1ccc2oc(C(=O)N3CCN(c4ccccc4OC)CC3)cc(=O)c2c1
InChIKey: NDHJWWHQZBMIEB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.46, ALogP 3.33, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCOC1
InChIKey: OJOUCZPKSSJXIU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.67, ALogP 2.16, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: VIZXAANBTVHNEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.43, ALogP 4.4, HBA 4, HBD 1, PSA 48.38, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1
InChIKey: BADKDBZCJFZYDX-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 326.4, ALogP 1.87, HBA 6, HBD 0, PSA 52.17, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1
InChIKey: WNNUWUFOKCHTRP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.91, ALogP 4.24, HBA 5, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): O=C(CC(C(=O)O)C1CCCO1)NCCc1ccc2c(c1)OCO2
InChIKey: LYCIEYFODKZDIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 1.34, HBA 5, HBD 2, PSA 94.09, QED 0.78
Compound (SMILES): CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1
InChIKey: KVMYVXFOMDCWAW-ZHACJKMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.47, ALogP 3.72, HBA 5, HBD 1, PSA 64.74, QED 0.68
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIKey: FBVRBCQCSQLBLK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.41, ALogP 3.45, HBA 5, HBD 0, PSA 58.81, QED 0.69
Compound (SMILES): CC(C)Oc1cc(-n2ccnc2S)c(Cl)cc1Cl
InChIKey: KOITVWHZYLEQLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.21, ALogP 4.26, HBA 4, HBD 1, PSA 27.05, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1OC
InChIKey: JUIJOBISCZBGCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.52, ALogP 3.86, HBA 9, HBD 1, PSA 112.51, QED 0.35
Compound (SMILES): Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: BBBMUJSXZRQDHK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 290.75, ALogP 3.37, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1C
InChIKey: OHFSCPZGKJAPSX-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  6349 nM (pChEMBL 5.197000026702881)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIKey: CDDCAFVGKIIDPG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.41, ALogP 4.37, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1
InChIKey: KJGDLMJJLCFJML-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 285.33, ALogP 1.9, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1
InChIKey: OUXKIVUGVFPMCM-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 405.89, ALogP 5.37, HBA 5, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): COn1c2c(c3c4nonc4ccc31)CCCC2
InChIKey: XUEPYELDAHBGCR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.27, ALogP 2.11, HBA 5, HBD 0, PSA 53.08, QED 0.66
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1
InChIKey: URTHODOUMRXRFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 1.22, HBA 8, HBD 2, PSA 123.31, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1
InChIKey: IFTHUVXOPGWZRC-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 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)CSc1n[nH]c(N)n1
InChIKey: BKOJRIWOQDVGTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 1.37, HBA 6, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: GWPLJXRAKALFKS-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 510.83, ALogP 7.09, HBA 7, HBD 1, PSA 85.88, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIKey: ARFWFBRBFXKHNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.57, ALogP 6.18, HBA 5, HBD 2, PSA 63.5, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC4)cc1
InChIKey: IJWMNGVIDBEGCE-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 3.18, HBA 7, HBD 1, PSA 52.19, QED 0.53
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1C
InChIKey: FVHAWXWFPBPFOS-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 151.16, ALogP 2.21, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccc(Cl)cc2)c1C(=O)O
InChIKey: YDVQVZXSPVUGBF-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 524.04, ALogP 5.86, HBA 7, HBD 1, PSA 84.78, QED 0.36
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIKey: VTNOKPXTMNUZQQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.28, ALogP 3.5, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CC(CN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S)Cn1ccnc1
InChIKey: ARAZJOFXSWSELB-PXNMLYILSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.44, ALogP 2.15, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIKey: KDMBIFSOZHXFTO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 3.32, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): COc1nc2ccc(C)cc2cc1-c1noc(-c2ccccc2)n1
InChIKey: GZKHAFIORSXHJF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 4.27, HBA 5, HBD 0, PSA 61.04, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: UNPWGIHVCHILGW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.3, ALogP 1.13, HBA 7, HBD 2, PSA 131.2, QED 0.67
Compound (SMILES): O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QVSXYVVAOWEMJV-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 247.25, ALogP 2.25, HBA 4, HBD 1, PSA 84.6, QED 0.66
Compound (SMILES): Cc1ccc(C2C=NN(c3ccccc3)C2=O)cc1
InChIKey: IYGITHYKVPRPIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.11, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIKey: BOSMZFBHAYFUBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.37, ALogP 6.26, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc2[nH]c(O)nc2c1
InChIKey: YKBGEABCAURGRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.2, ALogP 3.65, HBA 4, HBD 3, PSA 70.17, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCC(c3ccccc3)C2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: BDSWKNUHFKZBAW-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 420.9, ALogP 5.28, HBA 3, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CCCCCC2)c(C(=O)OCC)c1C
InChIKey: FWMGJOMHHMSLRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.54, ALogP 3.61, HBA 7, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): CCN(C(=O)COC(=O)c1[nH]nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: NEQFWZCAWFWQDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.41, ALogP 0.76, HBA 6, HBD 1, PSA 109.43, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIKey: HXQBERVGDJRMLP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.7, ALogP 3.85, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-JVLMNHKTSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): Cc1ccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1C
InChIKey: DNBPCNMBFJXBPJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.62, ALogP 5.56, HBA 6, HBD 1, PSA 72.28, QED 0.29
Compound (SMILES): COc1cc(NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: CCNCCGSRFQMVNQ-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 400.43, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccn1C
InChIKey: GBDVMTDEIMQVOF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 56840 nM (pChEMBL 4.25)
Descriptors: MW 341.37, ALogP 2.14, HBA 6, HBD 0, PSA 84.56, QED 0.72