lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2)s1
InChIKey: UZSYZGBRKCTHPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.8, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YULXTJZGDHMSME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.58, ALogP 5.93, HBA 7, HBD 1, PSA 122.91, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: JBBGBYPGZPWZBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.64, ALogP 4.35, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: XLBIHCODXKBIDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc21
InChIKey: ZBDXYRWBCUSEOU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.41, ALogP 1.79, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2
InChIKey: PWPDQOXIJFNIQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.36, ALogP 2.09, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: PPCKVFYTPXMPAJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.52, ALogP 3.53, HBA 6, HBD 3, PSA 84.21, QED 0.52
Compound (SMILES): O=C1/C(=C\c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-UVTDQMKNSA-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 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1
InChIKey: DPYWJWDTECHSQN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccccc2F)o1
InChIKey: ILFKNZFUTFYZMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.49, ALogP 4.05, HBA 5, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21
InChIKey: TUGWIOXNVGOYEJ-NDENLUEZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.48, ALogP 2.36, HBA 6, HBD 0, PSA 83.99, QED 0.31
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YZYSRXHLUGAKMC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.85, ALogP 1.3, HBA 7, HBD 0, PSA 67.15, QED 0.77
Compound (SMILES): CN1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1.Cl
InChIKey: OLLYNYOUSONXSY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 310.44, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F
InChIKey: GXZTYQUEABMZSU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.35, ALogP 3.48, HBA 5, HBD 2, PSA 68.42, QED 0.76
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: NITOLOILDPZALV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 576.73, ALogP 5.24, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1
InChIKey: JURXONPFVKNZJL-SJLPKXTDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.42, ALogP 3.77, HBA 4, HBD 1, PSA 66.88, QED 0.87
Compound (SMILES): Brc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: GRZUOGFRIHABDK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.13, ALogP 3.76, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cc1nc(O)c2c(C)c(C(=O)OCC(=O)N3c4ccccc4CC3C)sc2n1
InChIKey: QNBJJYCCJIQPSG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.46, ALogP 3.15, HBA 7, HBD 1, PSA 92.62, QED 0.68
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCC1
InChIKey: WDFJGGBIGHKLHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.42, ALogP 3.16, HBA 6, HBD 0, PSA 89.23, QED 0.46
Compound (SMILES): N#CC1=C(Nc2ccc(Br)cc2)CCC1
InChIKey: JZYWFBSSDYCXDG-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 263.14, ALogP 3.82, HBA 2, HBD 1, PSA 35.82, QED 0.88
Compound (SMILES): CCc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1
InChIKey: RXCQUANSFQRGKD-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 380.47, ALogP 4.15, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): Cc1cc(NO)c(C(C)C)cc1N=O
InChIKey: AVJYJQLVMNTLNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.23, ALogP 3.32, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)Oc1ccc(NC(=O)c2ccco2)cc1
InChIKey: HMRWFTIUFPRIJF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.35, ALogP 4.15, HBA 5, HBD 2, PSA 89.8, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nnc3c4ccccc4n(C)c3n2)n1
InChIKey: YNHIICDWLZREMH-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 278.32, ALogP 2.32, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: JGATXWKFIUDAAU-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 370.21, ALogP 4.63, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)O)nc(O)c23)CO1
InChIKey: YTHKDBDZPVYZMQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 2, PSA 92.54, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIKey: OOFVMTUISWNVKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.43, ALogP 4.97, HBA 7, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CC1(C)CC(=O)c2cc3c(nc2C1)CC(C)(C)CC3=O
InChIKey: PMQGCFXOTZQZRF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.36, ALogP 3.39, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CCc1nn2cc(C(=O)c3cc(Cl)ccc3O)cnc2c1-c1ccc(F)cc1
InChIKey: BQLKZWVQCRRRHM-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 395.82, ALogP 4.69, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: LZLCJZTWCLYECW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.71, HBA 6, HBD 2, PSA 108.81, QED 0.75
Compound (SMILES): Cc1cc2n(n1)C(c1cn(-c3ccccc3)nc1C)Nc1ccccc1-2
InChIKey: PPPUDCRSTSZKGP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.42, ALogP 4.33, HBA 5, HBD 1, PSA 47.67, QED 0.59
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: VGVCQFUBUPMJIU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.5, ALogP 5.2, HBA 5, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): CCCc1cc(=O)oc2cc(Oc3ncccn3)ccc12
InChIKey: GRFBJZZIPZJIGD-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 282.3, ALogP 3.33, HBA 5, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): O=C(CSc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey: MXDHNMGVRFIAKV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.32, ALogP 3.27, HBA 5, HBD 1, PSA 97.51, QED 0.38
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: IUHRWFBKOOLZAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.52, ALogP 4.3, HBA 7, HBD 1, PSA 73.59, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1
InChIKey: HHILJTUDCGEUBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.4, ALogP 3.26, HBA 7, HBD 1, PSA 115.05, QED 0.59
Compound (SMILES): CCC(=O)N1CCN(c2cc(C)ccc2C)CC1
InChIKey: FUQSSBZXPKOFGP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 246.35, ALogP 2.36, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1
InChIKey: LPZPNYHQOPXYFG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.44, ALogP 3.71, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: NHXWVIYLMCIBAZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 566.61, ALogP 3.76, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)nn2c1O
InChIKey: SISSPRKCETVHSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.78, ALogP 2.26, HBA 8, HBD 2, PSA 101.64, QED 0.66
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4cccnc4)c3nc12
InChIKey: NXBWTYVXENDGRJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 1.75, HBA 7, HBD 1, PSA 99.83, QED 0.56
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1
InChIKey: UNHNGUVNGRQMDU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.85, ALogP 3.4, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: UEBMDVYCTCYUQY-LDADJPATSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 500.4, ALogP 5.74, HBA 5, HBD 1, PSA 70.75, QED 0.36
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C1NN=C(c2ccccc2O)S1
InChIKey: WYXCCDJTQMMJFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.35, ALogP 3.01, HBA 7, HBD 2, PSA 96.99, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1
InChIKey: JPAFFXYXYSMAHI-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 313.37, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2ccc(Br)c(Cl)c2)cc1
InChIKey: JCZYFHHWNCHRGK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.74, ALogP 3.78, HBA 3, HBD 3, PSA 84.55, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1
InChIKey: RKNIIOGVVCUPDN-SREVYHEPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 262.27, ALogP 0.69, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CBAJYRTZOROGSC-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 492.04, ALogP 3.68, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2
InChIKey: FNNMJEABMDGNCB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.45, ALogP 4.42, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1
InChIKey: ULEAYMLUUDVCRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.51, ALogP 2.45, HBA 5, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN1CCOCC1
InChIKey: WCZNYWOHTRMBAL-HWKANZROSA-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 318.37, ALogP 1.27, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: PLWSNNREGTULMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.4, ALogP 3.85, HBA 7, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCCCCOc1cccc([N+](=O)[O-])c1
InChIKey: ATPFQFKBCBYFHC-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 361.4, ALogP 2.4, HBA 7, HBD 0, PSA 96.37, QED 0.39
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1
InChIKey: UHKQCLUYDWSYTJ-SFQUDFHCSA-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 440.5, ALogP 5.01, HBA 5, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): CC(C)Cn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: WGPXXVRAXNYJNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.54, ALogP 3.94, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-]
InChIKey: LSNDMCRRSNBIRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.32, ALogP 1.8, HBA 6, HBD 2, PSA 141.63, QED 0.46
Compound (SMILES): CC/C(NCc1ccco1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: LSCDYMBXKXLPIO-CCEZHUSRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 2.44, HBA 5, HBD 2, PSA 91.65, QED 0.63
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FULHBUORCGLFCP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.78, ALogP 3.35, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPJAREDPLUWCJW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.42, ALogP 4.38, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1
InChIKey: QSWJGQFVXZGBTO-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 407.47, ALogP 4.35, HBA 3, HBD 3, PSA 73.99, QED 0.44
Compound (SMILES): COc1cc2oc3cc(C)oc(=O)c3c2cc1OC
InChIKey: ZBVOZAUQBMUWIK-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 260.25, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1
InChIKey: MWICLLVABKWPQB-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 542.56, ALogP 6.29, HBA 7, HBD 1, PSA 77.11, QED 0.26
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KNDNWXDLXMBQRM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.53, ALogP 3.39, HBA 7, HBD 1, PSA 105.4, QED 0.54
Compound (SMILES): O=c1c(=Nc2ccccc2O)c(=O)c2ccccc12
InChIKey: LEVUICRLFJDCDL-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 251.24, ALogP 1.37, HBA 4, HBD 1, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(SCCO)c([N+](=O)[O-])c1
InChIKey: SJXHQBVFRWSVJQ-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 407.52, ALogP 3.67, HBA 8, HBD 1, PSA 96.57, QED 0.32
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3Cl)CC2)C1
InChIKey: FBCUHJFTIPTIOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.99, ALogP 1.6, HBA 8, HBD 2, PSA 127.17, QED 0.65
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(O)nc2cc1C
InChIKey: HSUSFCCXSLOKOO-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 453.56, ALogP 3.31, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: QPZKGTKEDQEBBT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.34, ALogP 2.87, HBA 3, HBD 2, PSA 63.35, QED 0.78
Compound (SMILES): COc1cc(OC)c(OC)cc1CN(C)C(c1ccccc1)c1nnnn1-c1ccccc1C
InChIKey: MKGLHEFJSNUHSC-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 459.55, ALogP 4.22, HBA 8, HBD 0, PSA 74.53, QED 0.37
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(C=O)cc12
InChIKey: YBLCYZKVVSGECJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.34, ALogP 3.24, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): CC(=O)Oc1cc2c(cc1Cl)C(c1cccs1)CC1(CC(C)(C)N=C(S)N1)O2
InChIKey: YOFHBVDWFCZESI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.99, ALogP 5, HBA 6, HBD 2, PSA 59.92, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c(OC)c1
InChIKey: PJBVSBXORNNIBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.43, ALogP 3.38, HBA 8, HBD 1, PSA 100.91, QED 0.5
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O
InChIKey: QTNJYUMLYBLDJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 2.7, HBA 7, HBD 1, PSA 88.02, QED 0.67
Compound (SMILES): CC(C)Sc1nc(O)c2c[nH]nc2n1
InChIKey: LJAAZDZVACHSBZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.26, ALogP 1.56, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): CCN(CC)CCCN=C(S)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: CKQFOWUZVPGDOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 500.69, ALogP 4.79, HBA 7, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1
InChIKey: NCTYZGGMDBVRHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.53, ALogP 2.88, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: FWXMFQQWIVSAMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.85, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CSc1cccc(NC(=S)N(C(C)C)C(C)c2ccccn2)c1
InChIKey: BLKFCYBLWRSDBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.54, ALogP 4.97, HBA 3, HBD 1, PSA 28.16, QED 0.61
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2c1=O
InChIKey: ILIRAQOQNIETPF-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 412.44, ALogP 3.31, HBA 7, HBD 1, PSA 88.02, QED 0.64
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=S)N3CCOCC3)ccc21
InChIKey: RQVAZJQKYAGVAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.46, ALogP 3.84, HBA 3, HBD 1, PSA 29.43, QED 0.72
Compound (SMILES): CCCCN1CCc2c1nc1ccc(Br)cc1c2N.Cl
InChIKey: ROSLWENMJSYYGU-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 320.23, ALogP 3.74, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: QFBOMFJIRUGRSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.73, ALogP 2.95, HBA 6, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)COc2ccccc2Cl)cc1
InChIKey: HOLMKEAEVZUZFW-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 318.76, ALogP 3.1, HBA 4, HBD 2, PSA 71.41, QED 0.52
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCc3cccs3)cn2)CC1
InChIKey: RUMCVYOBJACMKW-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 315.44, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: DBSLWEXMSFRCSR-RVDMUPIBSA-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 501.65, ALogP 4.38, HBA 6, HBD 1, PSA 88.18, QED 0.49
Compound (SMILES): COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3C)C2)n1
InChIKey: YAJMLFPBCSAPPU-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 374.87, ALogP 3.61, HBA 5, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZMTDABQGMFDLBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 3.08, HBA 7, HBD 2, PSA 104.29, QED 0.53
Compound (SMILES): Cn1ccnc1SCC(=O)c1cccc(Br)c1
InChIKey: JNASUMBSOAGSFG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.2, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3ccc(OC(F)(F)F)cc3cc12
InChIKey: YIPLTGVEHGYRQM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 536.56, ALogP 4.97, HBA 7, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): CC(C)NC1=NN=C(c2cccs2)CS1
InChIKey: JZGCHRQNUFEPRL-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 239.37, ALogP 2.55, HBA 5, HBD 1, PSA 36.75, QED 0.86
Compound (SMILES): Cc1ccc(CNCC(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: YVNQTMSLLRGDEI-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 353.41, ALogP 4.3, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): COc1ccccc1C1NC(=O)NC(C)=C1C(C)=O
InChIKey: ZGOHIZMNXVJNSY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.29, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): COc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1.Cl
InChIKey: YOMVSOTTZUQAGR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  37.3 nM (pChEMBL 7.427999973297119)
Descriptors: MW 368.32, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.78