lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: XVHBVZKMMKELKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.44, ALogP 4.43, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1
InChIKey: PYMMTFMRJFLXGP-GHRIWEEISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.29, ALogP 5.09, HBA 3, HBD 0, PSA 44.1, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: DYICRFPYWGIYLB-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.42, ALogP 2.76, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CCn1c2ccccc2c2nc3cc(C(=O)O)ccc3nc21
InChIKey: NSQNYRATCCZVAX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 3.46, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): CCOC(=O)Cc1csc(N/C=C2/C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)n1
InChIKey: WKGGBAOWGXKNGQ-SFQUDFHCSA-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 501.49, ALogP 4.91, HBA 7, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1
InChIKey: XTBUGLSERWBVHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 1.82, HBA 7, HBD 0, PSA 84.22, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)COc2cccnc2[N+](=O)[O-])cc1C
InChIKey: VXFBCNYRWVUPJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.31, ALogP 3.18, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cncnc32)cc1
InChIKey: BNZILDOXIUFJHX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.33, ALogP 3.13, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CCO/C=C1/C(=O)N(CC)c2ccccc21
InChIKey: RTZIWVNYSWFJKW-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.27, ALogP 2.43, HBA 2, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PACMSYKJZPTPRI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 420.45, ALogP 3.22, HBA 9, HBD 1, PSA 99.36, QED 0.3
Compound (SMILES): CCCc1cc(-c2[nH]nc(C)c2-c2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: PECCUTMWEWKWFZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 4.19, HBA 6, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C
InChIKey: WFIGJNXQOHINPE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.4, ALogP 2.4, HBA 5, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: UUHXCKRZEMAPMU-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 260.29, ALogP 3.68, HBA 3, HBD 1, PSA 59.67, QED 0.89
Compound (SMILES): CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1
InChIKey: AGXNBZBLSKRECX-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 476.88, ALogP 5.96, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3Cl)ncn2)c1
InChIKey: SKEPAELLYZFLDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CVBQDQWEXMXALN-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.41, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)cc1
InChIKey: IGRVXTUFZFTEFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.44, ALogP 3.91, HBA 4, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: CMHXBUMAJKLLTK-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 444.45, ALogP 4.71, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PLVNRPMERMWAKQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.87, ALogP 3.39, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1
InChIKey: PISSCDDHURGLDO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.35, ALogP 5.53, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1
InChIKey: SBLFBPUPLGXVCQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.42, ALogP 2.08, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1
InChIKey: IEPOHJOUDFKQAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.44, HBA 5, HBD 1, PSA 82.68, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCOCC2)cc1Cl
InChIKey: KKVPUWRFNVPMQJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.88, ALogP 2.17, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)c1
InChIKey: UBLWBMSYIDUOOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.55, ALogP 4.73, HBA 4, HBD 2, PSA 42.85, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21
InChIKey: RWAMCYOMQJYQTP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.38, ALogP 3.61, HBA 2, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GMLITZYAUJCZRB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)c1
InChIKey: HXBWIWVTSHBOCO-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 5.44, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1
InChIKey: KVSHNLSLZGDCNM-UHFFFAOYSA-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: TZCBGYYDSLVNKR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.31, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIKey: MADHSJGAYLGOTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): Oc1cccc(Nc2nc(O)c(/C=C3\C=Nc4ccccc43)s2)c1
InChIKey: FMDYEWBELLHVMC-DHZHZOJOSA-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 335.39, ALogP 4.55, HBA 6, HBD 3, PSA 77.74, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]
InChIKey: NZKKJNVOUBMOID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(OC)cc4)CC3)c2oc1=O
InChIKey: DHKDBAMRIWJWBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C(N2CCOCC2)N1c1cccc(Cl)c1
InChIKey: RIDGOFWDAHRVCW-AQTBWJFISA-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 367.84, ALogP 3.42, HBA 4, HBD 0, PSA 45.14, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C
InChIKey: YZQBMFSGFFOZLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.43, ALogP 4.85, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: RZLIEQIFJGXIGI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.83, ALogP 4.71, HBA 6, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: LJUKYXGVHFVNGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.25, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: BYJKSFBUNCJUOY-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 253.31, ALogP 3.32, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: PSGAAPLEWMOORI-NWHMGGBLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1
InChIKey: FNINFSCCAFFLKK-MDWZMJQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.35, ALogP 4.02, HBA 4, HBD 0, PSA 50.09, QED 0.63
Compound (SMILES): CCc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: YUOFHAPSDTZJGG-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 336.46, ALogP 4.23, HBA 4, HBD 2, PSA 67.69, QED 0.54
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: BZFHCCUOODLDPH-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 339.84, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1
InChIKey: GDWYKYYJFQOMCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.46, ALogP 3.53, HBA 7, HBD 0, PSA 93.18, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: GDCXIJQNNPOANR-QGUTYXHZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 471.57, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1
InChIKey: HWWASTCPVFESFO-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 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 2.81, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21
InChIKey: PWZSMHFUFVPPLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.16, ALogP 5.38, HBA 6, HBD 2, PSA 67.66, QED 0.42
Compound (SMILES): Fc1ccccc1CSc1nc2ccc[nH]c-2n1
InChIKey: ORJUZLVUOWEXML-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.31, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@@]1(C(=O)OCC)CCCC1=O
InChIKey: QEOJERXZCJLJIF-WIGNTFIHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 3.29, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): Cl.O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCCN1CCOCC1
InChIKey: LUWMUQUHOKZFLN-HRNDJLQDSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 3.06, HBA 6, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
InChIKey: VYKVZHXHVUVABA-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 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: TXMIDZVCRJIOFD-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 429.48, ALogP 3.63, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: HGILOFNKMNTKEU-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 > 6624 nM (pChEMBL 5.178999900817871)
Descriptors: MW 415.49, ALogP 4.39, HBA 5, HBD 0, PSA 56.47, QED 0.42
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12
InChIKey: GPZLWDXHZOEMIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1
InChIKey: NPRCWFGQYHVWIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 4.27, HBA 6, HBD 1, PSA 51.85, QED 0.47
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)NC2CCCCC2)C1
InChIKey: VQURAOWMDIMNCC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 265.35, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CRCSLLUFICMUTL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.57
Compound (SMILES): C=C1C(=O)OC2C1CC/C(C)=C/CCC1(C)OC21
InChIKey: KTEXNACQROZXEV-WEVVVXLNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIKey: DJEMKOWKVKKOHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.49, ALogP 3.2, HBA 7, HBD 0, PSA 94.39, QED 0.35
Compound (SMILES): Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1
InChIKey: GDUFNFVJXGKNQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.06, HBA 6, HBD 0, PSA 52.96, QED 0.55
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: OLIWNRXGLPCXCF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1
InChIKey: WGYABKZBKZPIDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 3.79, HBA 8, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: IVYDOFMDLBQHQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 3.18, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=C(Nc1cccs1)Nc1ccccc1Cl
InChIKey: LZVGEBADCUSIGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.73, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)N4CC(=O)Nc5ccccc54)sc3nc2c1
InChIKey: QDPRDTJEVWIFFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 3.94, HBA 5, HBD 2, PSA 88.32, QED 0.52
Compound (SMILES): COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: GDAUPGIZRBSUHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.4, ALogP 2.45, HBA 6, HBD 0, PSA 80.05, QED 0.36
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1NC(=O)C(F)(F)F)CC3
InChIKey: WUZUJMUUBNWHCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.25, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: CAVQCWOAPXMFIX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.5, ALogP 3.38, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12
InChIKey: IKYNGDYLJPXXJM-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 360.41, ALogP 3.25, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc(C)c1C
InChIKey: JMHSNITUKIQCAQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.47, ALogP 4.57, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: ZVMCDLDXPJVTLE-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.46, ALogP 1.26, HBA 8, HBD 2, PSA 114.37, QED 0.36
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]cc1[N+](=O)[O-]
InChIKey: YNZXTIUZNCDXHX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.2, ALogP 2.47, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccco1
InChIKey: VXGDVBLSZVOUJJ-VOTSOKGWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YNDMIHODAMPJMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.77, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: AQXAIQHRLUPYLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.39, ALogP 3.75, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
InChIKey: JCYACCBTORWINZ-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 287.32, ALogP 4.01, HBA 4, HBD 0, PSA 60.05, QED 0.73
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1cc(C)on1.O=C(O)C(=O)O
InChIKey: DFQSNDAAKKIWLB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  99410 nM (pChEMBL 4.002999782562256)
Descriptors: MW 268.36, ALogP 1.24, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1
InChIKey: HTICYNVFUGXKBU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.55, ALogP 5.57, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1C1CC=CCC1
InChIKey: KIEGMLPYAJDKNE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 267.33, ALogP 2.79, HBA 4, HBD 2, PSA 85.06, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
InChIKey: DSEGXNNENRPZAP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.31, ALogP 2.93, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN(C)CCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: CFILHMCYGQQGHC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.84, ALogP 4.01, HBA 7, HBD 1, PSA 87.46, QED 0.63
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C)cc2)c1C#N
InChIKey: GIMRNMHYLRTZFZ-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.41, ALogP 4.13, HBA 5, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.Cl
InChIKey: CUGVCOLFKRBCKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: BRGAPCZLCVQROC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.43, ALogP 2.39, HBA 5, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(OC)cc2O)cc1
InChIKey: YJWGXBKPNKHCBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 4.46, HBA 6, HBD 2, PSA 93.67, QED 0.59
Compound (SMILES): O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1NCc1cccnc1
InChIKey: NOOHPEOGXXTCSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.73, ALogP 2.07, HBA 7, HBD 1, PSA 112.82, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c12
InChIKey: IHJRMQXHNMDZCU-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.02, ALogP 4.83, HBA 7, HBD 1, PSA 84.42, QED 0.58