lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: NMQCEBYWACRDIR-NRFANRHFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.54, ALogP 4.56, HBA 7, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): N#CCCN(CC#Cc1ccccc1)OCc1ccccc1
InChIKey: XPHXVNDGMVDMQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.37, ALogP 3.39, HBA 3, HBD 0, PSA 36.26, QED 0.6
Compound (SMILES): C=C1CCC2[C@](C)(CO)C(O)CC[C@]2(C)C1C/C=C1/C(=O)OCC1O
InChIKey: BOJKULTULYSRAS-GXGWGWBXSA-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 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12
InChIKey: AZKXTCLZMLPGQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.38, ALogP 4.2, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1OC
InChIKey: NPCBRHWKTKGKNJ-FYWRMAATSA-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 399.45, ALogP 4.83, HBA 6, HBD 1, PSA 69.4, QED 0.5
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1OC
InChIKey: JIPMLKPLJQQBCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 436.94, ALogP 5.34, HBA 6, HBD 1, PSA 60.68, QED 0.42
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIKey: ZQDHAFLEFHSSFK-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 349.23, ALogP 4.07, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): CCC1CCC(C(=O)NNC(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIKey: ABIBXAMAEJYHJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.39, ALogP 2.65, HBA 4, HBD 3, PSA 100.02, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2OC)cc1
InChIKey: JZVNPHAEVHMMIA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.[I-]
InChIKey: HRLPGBDVFSKHBF-OBBOLZQKSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.45, ALogP 4.97, HBA 1, HBD 0, PSA 3.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: QNLJFIOVBJLWKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.84, ALogP 5.71, HBA 4, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: XKJUEJLUOUOXBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 484.35, ALogP 4.12, HBA 6, HBD 0, PSA 84.51, QED 0.41
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1
InChIKey: LFFLCFDLZGJMTJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.45, ALogP 3.67, HBA 5, HBD 0, PSA 58.97, QED 0.75
Compound (SMILES): Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)c2n[nH]c(S)n2)cc1
InChIKey: ZREMEUTVPLLHAI-WJDWOHSUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.45, ALogP 3.64, HBA 4, HBD 3, PSA 70.67, QED 0.63
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1ccccc1C(F)(F)F
InChIKey: FEELTUJKVKCKCB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.49, ALogP 5.76, HBA 5, HBD 2, PSA 79.78, QED 0.18
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCc2ccccc2C1
InChIKey: HLMOJQYMJMKFOW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc32)cc1
InChIKey: SIKJBOIOQRCFQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 578.63, ALogP 4.05, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2c1[nH]c1ccccc21
InChIKey: URYCQYQNCZJJIW-JLHYYAGUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Cn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1
InChIKey: VVYTUXKDYXHXKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.78, ALogP 2.59, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: STWRMAPKTFPYMC-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 377.49, ALogP 5.47, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: IQAXLZAPEGVRKW-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 399.47, ALogP 1.95, HBA 6, HBD 0, PSA 81.38, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIKey: GHBQTGQOQMJJBQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.6, ALogP 5.11, HBA 5, HBD 1, PSA 67.87, QED 0.35
Compound (SMILES): CCCCC(=O)Oc1cc(C)nc(O)c1[N+](=O)[O-]
InChIKey: BKZRZPXJLAOYTD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.24, ALogP 2.1, HBA 6, HBD 1, PSA 102.56, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1
InChIKey: JMNIMECMVSKGKS-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 464.55, ALogP 4.14, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CC(=O)CC(=O)Nc1ncccn1
InChIKey: HJCURYUYALHXRK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 179.18, ALogP 0.39, HBA 4, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): COCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: KQGZIQZKKWYUQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 1.91, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc1
InChIKey: UZNIKYOYXWPHQG-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 407.5, ALogP 4.42, HBA 6, HBD 0, PSA 76.3, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIKey: OQNYXZNFHLDXIO-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 323.34, ALogP 2.66, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl
InChIKey: NCKYQEWGHOIVAA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: BLQBKLLCSMHDQB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.33, ALogP 1.79, HBA 6, HBD 0, PSA 69.78, QED 0.74
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccc(Cl)cc1
InChIKey: PAWOEUVDEFVJPM-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 371.82, ALogP 2.59, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1O)[C@H]1C=C[C@@H]2C1
InChIKey: ZUSSTQCWRDLYJA-RNGGSSJXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 179.17, ALogP 0.18, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1F)c1ccc(O)cc1O
InChIKey: MOSGILKWCKIFKC-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 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: QEDWLCRNRXCASG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.29, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PADYSAWWOKEROS-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 497.55, ALogP 2.52, HBA 5, HBD 0, PSA 91.14, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2O1
InChIKey: YADRHKVHSVYDFH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.5, ALogP 3.15, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
InChIKey: RHQGJGHTLFUNTC-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 393.87, ALogP 5.21, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: CWWUBTOPWWJRJX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.83, ALogP 4.82, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)N(CCN1CCCCCC1)Cc1cccs1
InChIKey: BDSANOPONZVFSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.62, ALogP 5.35, HBA 3, HBD 1, PSA 18.84, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: IOKFYGXHWJCHNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 4.61, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\C(=O)OCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: IAGJOHWEBPMATR-CHHVJCJISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.37, ALogP 3.32, HBA 6, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1
InChIKey: BOFFRADARALFPT-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 421.88, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1
InChIKey: KXXJAYFMBDCJRI-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 258.32, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1
InChIKey: CRMABLWTACFMPY-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 315.18, ALogP 3.13, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(COc1cccc(F)c1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: WCHPNEIXDLWNFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.35, ALogP 4.04, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: MZZYHZSXZOWOGU-ODJOWLHGSA-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 429.51, ALogP 4.41, HBA 6, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIKey: KYAKABFTXJUMNN-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 476.58, ALogP 1.97, HBA 6, HBD 0, PSA 101.06, QED 0.65
Compound (SMILES): COC(=O)/C(=C1/Oc2ccc(C(C)(C)C)cc2S1)C(F)(F)F
InChIKey: LZCMVWMVDAPPAT-ACCUITESSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.34, ALogP 4.42, HBA 4, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O
InChIKey: YYQLEVUVEAKBKB-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 260.25, ALogP 2.04, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: XNYXXRJESMAJLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.57, ALogP 3.81, HBA 5, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2C)c1
InChIKey: ORIVBIICNWKUDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.51, ALogP 4.8, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1
InChIKey: ABPWFENKLHEUGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.42, ALogP 4.13, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIKey: QLKGVECXEKDGRM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.86, ALogP 3.97, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N2CCCc3ccccc32)cc1
InChIKey: JXMZEMCNFCPVSO-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 281.36, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: ACPHKBCVODHFKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.52, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: GWGXKLPOBVUBID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.49, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCC(N)=O)c23)cc1
InChIKey: YTPWHKPNPVLWNK-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 315.42, ALogP 3.24, HBA 5, HBD 1, PSA 68.87, QED 0.59
Compound (SMILES): CCN1CCN(C(S)=Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: AAJJLMKTUZDHEC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.38, ALogP 3.26, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: WZCXEFULUCPVRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.95, ALogP 4.75, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIKey: IHUQJNWWFPKMFR-QGOAFFKASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.77, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1
InChIKey: VFEDOFAXTWYLOY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.32, ALogP 3.41, HBA 3, HBD 2, PSA 74.15, QED 0.9
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: XVYCXFCRBQNQEV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.38, ALogP 2.47, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1
InChIKey: JXJTVGIAMUHVOD-LFIBNONCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.48, ALogP 2.43, HBA 7, HBD 2, PSA 122.46, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C1
InChIKey: XBKXRZAFZYJPRC-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 246.27, ALogP 1.16, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O
InChIKey: PUPQCYXVESPHOD-IFFSRLJSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 0.97, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): Cn1c(SCc2cnc(-c3ccccc3)s2)nnc1C1COc2ccccc2O1
InChIKey: DPJAHZOGWFLFRF-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 422.54, ALogP 4.74, HBA 8, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): COc1cc(CN(C)Cc2ccccc2)cc(OC)c1O
InChIKey: GJDUWIZZYNPHPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCC(=O)N1CCc2ccccc21
InChIKey: HGKJRXVCTSPPMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 2.4, HBA 6, HBD 1, PSA 92.62, QED 0.69
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1cccc(Cl)c1
InChIKey: LKDWERIBHCUTGQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 271.71, ALogP 4.94, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2C)cn1
InChIKey: QQFROPYJROJJPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.3, ALogP 3.4, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)CCC(=O)O)cc3)nc2c1
InChIKey: OUQRNCFQXYUTKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.34, ALogP 3.61, HBA 4, HBD 2, PSA 92.43, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O
InChIKey: NKNMKDBTEAGMMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.32, ALogP 1.68, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CSC)o3)cc2)CC1
InChIKey: CVZKNWVSTFKHPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.55, ALogP 1.65, HBA 9, HBD 1, PSA 134.94, QED 0.64
Compound (SMILES): CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: AQXXZDYPVDOQEE-MXDQRGINSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21
InChIKey: AOCOTVKZUPGBBT-CLOONOSVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.52, ALogP 4.44, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): Cc1c(-c2cc(C(=O)O)c3ccccc3n2)cnn1C
InChIKey: HIAGTHWYOVNDNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 2.64, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12
InChIKey: IXUMURPJHRQGBC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.31, ALogP 2.22, HBA 7, HBD 1, PSA 120.54, QED 0.42
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1
InChIKey: ZQXJYENAFIFUPA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.28, ALogP 3.51, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2
InChIKey: ACJJLTJHFPFIQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.36, ALogP 3.51, HBA 5, HBD 0, PSA 62.98, QED 0.6
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(C=O)cc1
InChIKey: KAHHYVNIIHEJMI-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 229.28, ALogP 2.38, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1
InChIKey: HGADNDOLAKHRCV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.38, ALogP 3.64, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIKey: NGHIXHSWJOSUST-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 5.04, HBA 7, HBD 1, PSA 94.05, QED 0.16
Compound (SMILES): CC(C(=O)NCc1ccco1)n1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: BKBXGNIGQXFWSY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.85, ALogP 4.83, HBA 4, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIKey: XYUFHTNTCRZDMU-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.58, ALogP 5.26, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cccc(Cl)c2)c1
InChIKey: IJTPCSBOHGJHDM-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 446.89, ALogP 2.72, HBA 5, HBD 3, PSA 109, QED 0.63
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SYNNRXXAUPGXKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.56, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: WXXPUOPHPJXYTC-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 401.34, ALogP 3.91, HBA 7, HBD 0, PSA 65.72, QED 0.32