lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O
InChIKey: NICHJVDQFWARSF-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 327.34, ALogP 2.62, HBA 5, HBD 3, PSA 90.9, QED 0.81
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIKey: UOZGGRRDKNUOHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.61, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCc3ccccc32)cc1OC
InChIKey: AYCWENVGVXTMPA-NBVRZTHBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.45, ALogP 3.66, HBA 5, HBD 1, PSA 81.01, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)NNc3ccccc3)c(=O)n(-c3ccccc3)c2C1
InChIKey: SOURRMNAILDJJO-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 401.47, ALogP 3.75, HBA 5, HBD 2, PSA 80.2, QED 0.65
Compound (SMILES): COc1cccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: OORSLHKFXBBNQN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.56, ALogP 4.14, HBA 7, HBD 1, PSA 72.6, QED 0.42
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: RRVDRGGMJTTZLJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.58, ALogP 5.48, HBA 6, HBD 1, PSA 97.02, QED 0.32
Compound (SMILES): CC(CNC(=O)c1ccccc1Cl)c1ccccc1
InChIKey: KLXLGIAAQJGJFA-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 273.76, ALogP 3.87, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIKey: JFJJXBJZQDNJEL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.84, ALogP 3.06, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(S)=Nc2cc(C)ccc2C)CC1
InChIKey: IZMZHEQODRDPGW-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 320.46, ALogP 3.5, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): [N-]=[N+]=NC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIKey: MKVZPSACUFEDET-LJQANCHMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.44, ALogP 3.77, HBA 3, HBD 0, PSA 72.31, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1
InChIKey: KHYGOJLTTKWUSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.42, ALogP 3.1, HBA 6, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC
InChIKey: STWLDDHSRULJQM-AJNGGQMLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.39, ALogP 0.18, HBA 10, HBD 0, PSA 117.67, QED 0.48
Compound (SMILES): O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl
InChIKey: KNZGPDDPLZNEPU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.57, ALogP 4.82, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccc1
InChIKey: XGUSWTLUDYBKMW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.37, ALogP 2.47, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1
InChIKey: RDYSOOSJWUMMMG-NRFANRHFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.58, ALogP 2.45, HBA 5, HBD 2, PSA 108.72, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12
InChIKey: DIMHLSKVSXQPMD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.52, ALogP 4.54, HBA 7, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1OC
InChIKey: CMDYZKWFMDXFRQ-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.48, ALogP 4.41, HBA 8, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OC
InChIKey: FWNXODZTXFUKKV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 425.48, ALogP 3.59, HBA 6, HBD 1, PSA 93.14, QED 0.74
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccncc3)oc2c1OC
InChIKey: ALQKKXUUQCNATE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2c(/C=C/c3ccccc3)n[nH]c2C1
InChIKey: XXBZYMRPXWOLAK-CMDGGOBGSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.74, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc(OC)c1OC
InChIKey: UYUCTNIQEKJOIR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.53, ALogP 2.16, HBA 8, HBD 1, PSA 81.73, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(C(=N)NO)cc2)cc1C
InChIKey: DXLTYZIFXHMYJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.36, ALogP 2.63, HBA 4, HBD 4, PSA 94.44, QED 0.39
Compound (SMILES): CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: HHEXKUYCUJXZBF-RXKBZFAPSA-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 437.53, ALogP 2.27, HBA 7, HBD 0, PSA 91.37, QED 0.48
Compound (SMILES): CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: IKGQDFUZZJEFNF-PBQROFAYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O
InChIKey: DFCXUASQWBOJMQ-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 407.88, ALogP 4.9, HBA 5, HBD 2, PSA 69.27, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1
InChIKey: CWOXCSCZJVKCBH-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 357.39, ALogP 2.32, HBA 6, HBD 1, PSA 102.16, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccccc2)n1
InChIKey: IGCMIVVIDBZYRE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCC(=O)NCC2CCCO2)cc1
InChIKey: PRIZRJPWZUOLLC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 472.59, ALogP 3.87, HBA 7, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O
InChIKey: GCZRPVMKVOGBIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.41, ALogP 5.27, HBA 4, HBD 0, PSA 56.26, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: WCMPURSUPUARDV-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 451.49, ALogP 3.58, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): CCOc1ccccc1Oc1c[nH]nc1-c1ccc(O)cc1O
InChIKey: YPMXAGDKLCZEPD-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  35450 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.33, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCCN(Cc3ccccc3F)C1)CO2
InChIKey: WQMGJQCQQDJBPM-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 420.49, ALogP 3.58, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIKey: LTEUFFRTTQBNTR-WJDWOHSUSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.77, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1c(C)c2c(OCC(=O)NCc3ccncc3)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: RCZQGKJNFYUXDR-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5403 nM (pChEMBL 5.269999980926514)
Descriptors: MW 422.48, ALogP 3.6, HBA 6, HBD 1, PSA 90.66, QED 0.63
Compound (SMILES): COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: NKSRXZBNFAUATJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.33, ALogP 0.9, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=C1CCCCCN1Sc1ccccc1
InChIKey: HVIHQLGJOGGHSI-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 221.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2n1
InChIKey: KOCIMZNSNPOGOP-IHQJAULKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)c(C)c1
InChIKey: ZHDGPFPVAXDYAT-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.38, ALogP 5.65, HBA 6, HBD 0, PSA 62.58, QED 0.34
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XPJDLESLINUTQE-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 335.38, ALogP 4.89, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(C)cc2)cs1.Cl
InChIKey: WGKUEVWUTQNYRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.54, ALogP 5.09, HBA 5, HBD 0, PSA 49.58, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIKey: FQWRFBSGNMLMQU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.3, ALogP 2.95, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: NOEJWXDCOUHKNY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.37, ALogP 1.84, HBA 5, HBD 0, PSA 76.57, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1
InChIKey: XUSSTLRZKBKZLT-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 287.32, ALogP 2.07, HBA 5, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCO)cc(=O)oc2c1
InChIKey: AXXUASHHVSGBBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.49, HBA 7, HBD 1, PSA 85.33, QED 0.3
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1
InChIKey: BQMOPOLTTTZSLW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.44, ALogP 1.73, HBA 6, HBD 2, PSA 114.19, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIKey: XWPFWFAGXKDBDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.24, ALogP 0.55, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12
InChIKey: VNWMVEYTSUQJDT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.81, ALogP 3.6, HBA 7, HBD 1, PSA 92.26, QED 0.54
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12)c1ccco1
InChIKey: LDTAIYSLLSXKCA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.45, ALogP 4.24, HBA 5, HBD 1, PSA 78.93, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIKey: WFQBEWDILSLXSB-JXMROGBWSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.8, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1
InChIKey: ULFBZDZLOQWAJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 2.44, HBA 9, HBD 1, PSA 94.52, QED 0.44
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: GNXXIBYQSDPZKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 589.07, ALogP 3.93, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIKey: BLWVRZAVPBLGAW-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition Assay: 384-well plates (Costar #3654) were filled using a liquid handling robot with 20 uL of a mixture of 50 nM of a fluorescein-linked UDP-GlcNAc analog (see Gross et al, 2003), 1-2 uM sOGT, and buffer (20 mM potassium phosphate, pH=7.4 with 500 uM tris(hydroxypropyl)phosphine). The 1249 compound library was serially diluted in DMSO from the 5 mg/ml plates fivefold 3 times, such that 4 different concentrations of compounds were prepared. Compound libraries of the 4 concentrations in duplicated were then transferred to the assay plates using a 100 nL pin array, resulting in a final compound concentration of 25 ug/mL or 70 uM at the highest of the four concentrations, assuming an average compound MW of 350. Using a Perkin Elmer Envision microplate reader, the sample was excited at 480 nm in the vertical plane, and simultaneous emission intensity (535 nm) of the vertical and horizontal polarization planes was measured.
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.39, ALogP 2.73, HBA 4, HBD 2, PSA 88.26, QED 0.74
Compound (SMILES): Cc1cccc2c1N(CC(=O)OC(C)C)C(=O)C2=O
InChIKey: UFBAHEPHZWBRSO-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 261.28, ALogP 1.48, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cnn1-c1ccccc1
InChIKey: CYHHWQFSDKJYGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 3.75, HBA 7, HBD 1, PSA 101.21, QED 0.45
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: YAVQVNLTYPRFDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.43, ALogP 3.52, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): Cc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1
InChIKey: BUCFDTXEEFRJDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 4.09, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1
InChIKey: SZAKWCMAJDDKGG-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.47, ALogP 4.35, HBA 6, HBD 0, PSA 63.73, QED 0.58
Compound (SMILES): O=C(/C(=C(/[S-])Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(OC(F)F)cc1
InChIKey: UHYKVOREYGXTHA-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 448.49, ALogP 5.4, HBA 4, HBD 1, PSA 42.21, QED 0.18
Compound (SMILES): Cc1cccc(C(C#N)c2ccc(Cl)nn2)c1
InChIKey: CTRXOKALOFTXKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.7, ALogP 3.09, HBA 3, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: ADCOWDURDSZLKK-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 360.84, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: OUPWHUGJYLSWHE-JTQLQIEISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.2, ALogP 3.17, HBA 7, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(S)=Nc3ccccc3OC)C2=O)cc1
InChIKey: BLIMOACSQMGGMP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 535.67, ALogP 4.67, HBA 7, HBD 1, PSA 89.26, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1
InChIKey: QPTDRCNUAVQBAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 404.54, ALogP 5.54, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: ZMNGDSBJYJHDJT-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 436.35, ALogP 1.27, HBA 9, HBD 1, PSA 126.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UPLTWLCMPVEQHN-XCVCLJGOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.82, ALogP 3.56, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCC(=O)NC(=S)Nc1ccccc1F
InChIKey: KZGGJWVXUJYZBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: XLKOUNADQYVPDZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 288.37, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn(C)c(=O)c2cc1OC
InChIKey: MYAKMWMGYCRUSL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.51, ALogP 2.24, HBA 8, HBD 0, PSA 82.47, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIKey: XRKWJJZHZISBHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.87, ALogP 4.66, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CC(C)CC(=O)CC1(O)C(=O)Nc2ccccc21
InChIKey: VFMXOJLDGJRYIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.29, ALogP 1.83, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)NCc3ccco3)c2c1C
InChIKey: WAHPJBAGIMUMAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.52, ALogP 4.43, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3cccc(C)c3C)CC1)CCO2
InChIKey: PGVDXMNLUNKGPP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: RBQQELVDZIRFGC-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 402.48, ALogP 3.75, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): C=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: JCRUFIHIIRWYGT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.43, ALogP 5.41, HBA 3, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C
InChIKey: VETPWJIYZLGEPA-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 282.3, ALogP 3.8, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: HBDDACULCCXCBS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.74, ALogP 3.69, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(ccc(=O)n3CC(=O)NCc3ccccc3Cl)c2)CC1
InChIKey: QCXFYKSFKHAMCR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.01, ALogP 3.39, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2
InChIKey: XGIAIGYIOVHHAZ-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 379.46, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CCCNC(=O)c1cc(-c2ccco2)on1
InChIKey: PQPQPLLRIIZLAW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.23, ALogP 2.07, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): C[N+](C)(C)/N=C\c1ccc(O)c(O)c1.[I-]
InChIKey: RCBFYNUXDDIGSO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 195.24, ALogP 1.14, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1
InChIKey: NTXAZPBQTVBHCW-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 462.04, ALogP 5.06, HBA 6, HBD 0, PSA 55.2, QED 0.4
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: AYDYLYXVAHBVDG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.6, ALogP 4.79, HBA 8, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1
InChIKey: QJPBLURWZPWQHT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.47, ALogP 3.45, HBA 7, HBD 0, PSA 92.01, QED 0.47
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: YEJRAHWZXXKOQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.95, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC[n+]1c(C)n(CC(O)COCC2CC=CCC2)c2ccccc21.[I-]
InChIKey: SHYZMMGXMPHLJF-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 92180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 329.46, ALogP 2.99, HBA 3, HBD 1, PSA 38.27, QED 0.63
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCc2ccccc21
InChIKey: LDBPOROUSOKIAD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.92, ALogP 5.02, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CCl)c2ccccc21
InChIKey: RMBZFWLMYVPNGI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.71, ALogP 2.55, HBA 3, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1C.Cl
InChIKey: KAMMUORHNORUTQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.45, ALogP 2.26, HBA 5, HBD 1, PSA 48.83, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)c(C)c1
InChIKey: GAXUIGLPZMATCE-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 333.41, ALogP 2.5, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C)cs2)cc1
InChIKey: SGGKQQXTGBWRMM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 3.19, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCc1cc2c(N3CCN(c4nnc(CC)s4)CC3)ncnc2s1.Cl
InChIKey: KJPLMEITPGLUBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.51, ALogP 2.99, HBA 8, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O
InChIKey: MIRDJUCPIRTWLN-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 336.26, ALogP 1.19, HBA 5, HBD 1, PSA 112.06, QED 0.82