lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.O
InChIKey: LUAVTILJYYPSGE-KIYOUXAASA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 208.53 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: IHRSQNKXVPNGOQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.37, ALogP 3.9, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): Cc1nc2ccccc2c2nc3ccccc3n12
InChIKey: NQIDXSKSTZTFTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC
InChIKey: QQAJHHPRHZKVNL-HNNXBMFYSA-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 434.52, ALogP 2.83, HBA 8, HBD 2, PSA 111.67, QED 0.62
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cc(C)on1
InChIKey: LENCBPUYDZMHHU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 402.48, ALogP 3.23, HBA 8, HBD 1, PSA 91.41, QED 0.55
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey: RONWGALEIBILOG-CPCHKEEBSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Cc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIKey: BESSBEGHPMPQBY-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 327.48, ALogP 5.19, HBA 5, HBD 1, PSA 37.81, QED 0.65
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)N1CCc2ccccc21
InChIKey: DZQRFXIGJQFHOP-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 301.37, ALogP 2.05, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C
InChIKey: ODMZSKOTYRCWSM-ONEGZZNKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 266.75, ALogP 3.34, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC=NN12
InChIKey: AUDQXZNQLJRRGD-KQCXNUNXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.44, ALogP 3.82, HBA 6, HBD 1, PSA 82.02, QED 0.66
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ncccc3O)c1=O)CCCC2
InChIKey: JLVQZGJKFZMJTK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.38, ALogP 2.2, HBA 6, HBD 3, PSA 104.45, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)NCc2ccc(OC)cc2)n1
InChIKey: AAMOBSKLPUOLJX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.83, ALogP 1.86, HBA 6, HBD 1, PSA 98.25, QED 0.78
Compound (SMILES): CC(C)CNc1cc(NC2CCCCC2)c2c3c(onc13)-c1ccccc1C2=O
InChIKey: PXONPFTZFWDGFC-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 389.5, ALogP 5.85, HBA 5, HBD 2, PSA 67.16, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1
InChIKey: GYVNXQFOPMKZKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc(C(CC(=O)NCCc2ccccc2)c2ccccc2)c1O
InChIKey: PMXBRDJGIRULCS-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 = 3504 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.47, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21
InChIKey: AGSGFBQWNNZFBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 4.16, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: VRXBDBXSBOJZNL-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 360.21, ALogP 4.04, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: VRNYOHBVYARQFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.35, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: VAACYCAODHWYRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.37, ALogP -0.74, HBA 7, HBD 0, PSA 90.61, QED 0.67
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-GJMOJQLCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: XDZZNXXRZYKSGM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.36, ALogP 2.76, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): CSc1ccccc1NC(=O)c1c(C)noc1C
InChIKey: MZTXHSDLDYVFIW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 3.27, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)c1ccccc1
InChIKey: WFVQFFWJQANBAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 2.84, HBA 6, HBD 1, PSA 83.36, QED 0.53
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21
InChIKey: CCEMPJLPXREAQW-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 390.44, ALogP 3.89, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): CCCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: CWQXBFKCDZQJAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.46, ALogP 4.1, HBA 6, HBD 1, PSA 76.86, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: NYIDRMNVWWXQDA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.49, ALogP 3.29, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1cccnc1
InChIKey: KOLYDJNDAGZUKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.23, ALogP 3.26, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIKey: CPYTVNJMPDKELZ-VWLOTQADSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.51, ALogP 4.53, HBA 6, HBD 2, PSA 106.87, QED 0.36
Compound (SMILES): CCOc1cc(C=O)cc(Br)c1OCC(=O)NCCc1ccccc1
InChIKey: YWMOLHWTENOPIH-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 406.28, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cc1ccccc1OCCCCc1c(C)n[nH]c1C
InChIKey: DZCFNBAWAYRPRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21
InChIKey: SVMVGSYJVLWQIE-FSBXTFKPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 555.68, ALogP 3.94, HBA 6, HBD 0, PSA 81.08, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: CYNJOWWAXFLQMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.34, ALogP 3.59, HBA 6, HBD 2, PSA 118.41, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIKey: XGDMKEYIMVIZGF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.46, ALogP 3.71, HBA 8, HBD 1, PSA 115.05, QED 0.53
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O
InChIKey: FDINCZJIYWRVCV-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 476.58, ALogP 3.03, HBA 8, HBD 2, PSA 94.97, QED 0.44
Compound (SMILES): O=C1CCC(c2ccccc2)N1C(=O)c1cccnc1
InChIKey: MULXQQRRYCBAEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.3, ALogP 2.59, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CCN(CC)c1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: WDBQCTHOCRGRPH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.4, ALogP 3.7, HBA 5, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): Cc1ccccc1N=C(S)c1ccc2ccccc2n1
InChIKey: NCHPTARNIGATTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.38, ALogP 4.55, HBA 2, HBD 1, PSA 25.25, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1
InChIKey: UZTSXGKKYJPFRS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.41, ALogP 3.23, HBA 7, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1
InChIKey: IRRLKSXIUAJKJM-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 383.41, ALogP 4.92, HBA 6, HBD 0, PSA 74.06, QED 0.41
Compound (SMILES): CC(C)(C)CNc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: ZKBVDJKPVBCEEC-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 293.37, ALogP 2.89, HBA 5, HBD 1, PSA 67.64, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZYGYUTDWDSWBHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 3.04, HBA 4, HBD 0, PSA 45.81, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: DRUSKVIIYLGISF-MDWZMJQESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.35, ALogP 2.72, HBA 6, HBD 2, PSA 100.81, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIKey: NJBFYOFRRRGHAV-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 415.45, ALogP 4.14, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KDNPMZHTJXBQIN-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 475.53, ALogP 3.44, HBA 7, HBD 0, PSA 103.85, QED 0.5
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SMFLETPVHSACRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.64, ALogP 4.52, HBA 8, HBD 0, PSA 67.79, QED 0.28
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MKFFGUZYVNDHIH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccccn1
InChIKey: KTIXKAUXLVIDQB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 1, PSA 75.55, QED 0.69
Compound (SMILES): COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1
InChIKey: NCSDHOZXWABQGA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.26, ALogP 2.57, HBA 5, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)cc1
InChIKey: NFZOKCOPHDPOAA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.61, ALogP 4.03, HBA 9, HBD 1, PSA 91.68, QED 0.35
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)cc2)N1Cc1ccco1
InChIKey: QXIZNGPMUWLSIO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.35, ALogP 3.75, HBA 4, HBD 2, PSA 65.71, QED 0.77
Compound (SMILES): Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1
InChIKey: IFCUXJZPWXXULG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.18, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COCCn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: ASFFHIMEVGKKEK-ZNOAHEKZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.63, ALogP 3.54, HBA 6, HBD 0, PSA 81.08, QED 0.4
Compound (SMILES): CC(C)(CO)NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12.Cl
InChIKey: UDHDOVYNBKPXOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 9305 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.89, ALogP 4.93, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): Cc1c(C(=O)O)oc2c1-c1nn(Cc3ccc(Cl)cc3)cc1CC2
InChIKey: CKJUOOCPNSKESC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.78, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): CCOC(=O)C(CCCOc1ccccc1)C(=O)OCC
InChIKey: AMGGSCWBFBWZTO-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 294.35, ALogP 2.59, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: KWHRVNJXXFGXLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.85, ALogP 4.77, HBA 3, HBD 3, PSA 62.3, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QDWZMDZOIYIRKY-QHHWNSBVSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 545.64, ALogP 2.11, HBA 7, HBD 2, PSA 112.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1
InChIKey: IWWHTQSADNYGFE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.33, ALogP 2.75, HBA 5, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCCO3)nc12
InChIKey: SJXBQRZUENKNEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 2.72, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccccc1
InChIKey: TXHNVTOGOZAUQR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 4.68, HBA 5, HBD 0, PSA 35.91, QED 0.69
Compound (SMILES): CC1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1
InChIKey: DRJZONUWZRGACZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 3.72, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4Cl)ncn3)c2c1
InChIKey: NBZCLJWXXZEGHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.86, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)NCCc2c[nH]c3ccccc23)cc1OC
InChIKey: LONYNNVHDVPQNH-VEILYXNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.6, ALogP 5.47, HBA 4, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc21
InChIKey: BTJSDALZDZBBJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 3.16, HBA 5, HBD 2, PSA 80.2, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccccc1
InChIKey: ZXSDEMMHOBIDMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 3.65, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1ccccc1
InChIKey: OGWNBHZZNNNNDE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.46, ALogP 6.82, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O
InChIKey: VZKWQHSZARRBJR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP 0.62, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: HGFSKMJCCQYEND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.69, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIKey: GYAJCQFGNGJZMC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.22, ALogP 4.41, HBA 3, HBD 1, PSA 74.68, QED 0.64
Compound (SMILES): c1ccc(CNc2ncncc2-c2cccnc2)cc1
InChIKey: YIEUBVDXCITXCT-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.32, ALogP 3.15, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c1
InChIKey: NQRGIICELSOXOP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.4, ALogP 3.36, HBA 6, HBD 2, PSA 96.95, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(Br)cc2)c2c(ccc3ccccc23)N1
InChIKey: OXCAGTMRXFZULD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.23, ALogP 5.08, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1
InChIKey: NYDRSYLCEGRZCT-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 351.41, ALogP 3.15, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): O=C(Nc1ccc(O)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: WOSAEAWJXZPTOA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.35, ALogP 2.73, HBA 6, HBD 3, PSA 137.15, QED 0.44
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC
InChIKey: VYCYWJUKSYFPKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.86, ALogP 4.59, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): O=C(CCNc1cc(Cl)cc(Cl)c1)c1ccco1
InChIKey: FAJCEBKSZHSNHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.14, ALogP 4.27, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: ATEJPEUAXGOBTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.03, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3ccccc3n2)cc1OC
InChIKey: HJIHZTFAAJCXKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): CCOc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1
InChIKey: LMBHKAWZFQGFAN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.39, ALogP 4.33, HBA 5, HBD 0, PSA 57.9, QED 0.7
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)cc2)n1
InChIKey: JSKRJNIPZBWPRW-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 369.24, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): N#CC1CC(c2ccccc2)Nc2cc(Cl)ccc2N1
InChIKey: JUEAFDHIWLJVJJ-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 283.76, ALogP 4.2, HBA 3, HBD 2, PSA 47.85, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)nc2c1c(=O)oc1ccccc12
InChIKey: XFACYXIWQPCFKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 3.83, HBA 4, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)o1
InChIKey: FRBCYQKWQNGRMM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCc1n[nH]c2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2
InChIKey: UUFGQZDPLNAEHS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20310 nM (pChEMBL 4.690000057220459)
Descriptors: MW 395.42, ALogP 2.02, HBA 7, HBD 2, PSA 126.49, QED 0.81
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(C)(=O)=O
InChIKey: MWTKPENKLVNDSP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.43, ALogP 1.66, HBA 6, HBD 1, PSA 90.29, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)NC3CC2(C)Oc2ccccc23)c1
InChIKey: LSILPQIGCHAOOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.5, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1
InChIKey: DQDWGFDVSSESNK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.32, HBA 7, HBD 2, PSA 106.08, QED 0.27
Compound (SMILES): c1ccc(C2=Nc3ccccc3NC(c3ccccc3)C2)cc1
InChIKey: KLUUDQZFQBRKNI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.39, ALogP 5.36, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C
InChIKey: NPHFDKAEYQLXKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.56, ALogP 3.71, HBA 10, HBD 0, PSA 87.2, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: FEUYULCIWUILDN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.25, ALogP 3.82, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NCC2CCCO2)cc1
InChIKey: JYSVNFISOUWIPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.58, ALogP 4.01, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): C=CCc1cccc2cc(C(=O)Nc3cccc(C(=O)O)c3)c(=O)oc12
InChIKey: SIYYXVCRKMIJHU-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 349.34, ALogP 3.47, HBA 4, HBD 2, PSA 96.61, QED 0.54
Compound (SMILES): N=C(NOC(=O)Cc1cccc2ccccc12)c1ccccn1
InChIKey: IGVLOTPRMWREFK-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 305.34, ALogP 2.85, HBA 4, HBD 2, PSA 75.07, QED 0.44
Compound (SMILES): COc1ccc(C)cc1C(=O)CCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: OJPKJETWCMASES-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.46, ALogP 3.44, HBA 5, HBD 1, PSA 67.87, QED 0.74