lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: QAWUZCAQPFUKTP-PXLXIMEGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.4, ALogP 4.13, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIKey: RKGDDBZIAUEDAP-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 2.56, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)cc1
InChIKey: QPQGLLKEELQLMD-JLHYYAGUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.27, ALogP 2.41, HBA 4, HBD 0, PSA 58.74, QED 0.46
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): OCC(CO)(CO)/N=C/c1cc(Br)ccc1O
InChIKey: VYXIAZMAMSTAGX-YIXHJXPBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.14, ALogP 0.29, HBA 5, HBD 4, PSA 93.28, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccco3)sc2=O)c1
InChIKey: MCBICAFGJMQRBB-UFWORHAWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.82, ALogP 2.67, HBA 7, HBD 2, PSA 113.9, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccnc1)C1CCCCC1
InChIKey: ANMQEQOHVGUPFO-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccccc1O
InChIKey: AHNMIMJVEMDAKH-XDHOZWIPSA-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 306.32, ALogP 3.42, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(F)cc1
InChIKey: SLAGDIHKJSWQOE-LSHDLFTRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.38, ALogP 1.45, HBA 8, HBD 2, PSA 109.96, QED 0.39
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(/O)OC(C)C
InChIKey: SRHWFLZFMIMNFP-OWBHPGMISA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 303.31, ALogP 1.43, HBA 6, HBD 3, PSA 99.35, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIKey: ARFHNEJAPQHBIC-RGVLZGJSSA-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 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1
InChIKey: INEBTRUJHUYRQT-KOEQRZSOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.56, ALogP 2.4, HBA 10, HBD 1, PSA 92.93, QED 0.44
Compound (SMILES): CCCCOc1ccc(/C=N/NC(=S)Nc2cc(C)ccc2C)cc1
InChIKey: OSLLBUDVJVTNNB-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.51, ALogP 4.8, HBA 3, HBD 2, PSA 45.65, QED 0.32
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: BNGPZYLUJCSGGM-HZHRSRAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.49, ALogP 2.94, HBA 6, HBD 1, PSA 121.98, QED 0.3
Compound (SMILES): COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
InChIKey: XPQRYAAEEVHBLQ-VIZOYTHASA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 288.26, ALogP 2.15, HBA 7, HBD 2, PSA 109.88, QED 0.5
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/O)c2C)c1
InChIKey: YBPSQTGOFKLHOX-OQLLNIDSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.29, ALogP 3.21, HBA 3, HBD 1, PSA 37.52, QED 0.48
Compound (SMILES): C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: HVRRYBKKUQWSHY-OEAKJJBVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.5, ALogP 3.53, HBA 5, HBD 2, PSA 63.47, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1
InChIKey: UJIMRNKCZDIROB-HZHRSRAPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.58, ALogP 3.8, HBA 6, HBD 1, PSA 88.07, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c(C)[nH]c2ccccc12
InChIKey: IGZHEYIPQMWXAG-YDZHTSKRSA-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 403.44, ALogP 4.25, HBA 6, HBD 2, PSA 109.34, QED 0.28
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: FZKWOMIHWFCYEI-XMHGGMMESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.4, ALogP 1.85, HBA 7, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FENDSNIZLWRLFD-KEBDBYFISA-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 370.37, ALogP 1.55, HBA 6, HBD 2, PSA 122.93, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1
InChIKey: HHSTWSZEUBPLGU-KGENOOAVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 3.43, HBA 5, HBD 0, PSA 50.49, QED 0.67
Compound (SMILES): O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1ccccn1
InChIKey: LFGHCVUTBZBFCN-PDGQHHTCSA-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 333.34, ALogP 1.53, HBA 5, HBD 1, PSA 88.49, QED 0.67
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: WUFGELHHHUCOLL-DJKKODMXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.42, ALogP 1.73, HBA 11, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C/c1coc2ccccc2c1=O
InChIKey: TTYAJTCHBAXHGP-RGVLZGJSSA-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 336.35, ALogP 2.58, HBA 5, HBD 2, PSA 91.9, QED 0.55
Compound (SMILES): C/C(=N\CCCN(C)C)C1=C(O)c2ccccc2C1=O
InChIKey: DYOVNSICAXABNZ-GZTJUZNOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.35, ALogP 2.56, HBA 4, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C=C/c1ccco1
InChIKey: HSOJQQIHMCCHMP-MOPJDAFUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.42, ALogP 3.76, HBA 7, HBD 2, PSA 84.89, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)cc1
InChIKey: VQIJGQPVYQKSSH-NTEUORMPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 257.25, ALogP 2.75, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: FLYVRNTWBAQBNY-MUBRZRMLSA-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 366.45, ALogP 3.7, HBA 7, HBD 1, PSA 61.53, QED 0.51
Compound (SMILES): N#Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: YYDHTZMSSFTUTH-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.31, ALogP 4.17, HBA 3, HBD 1, PSA 56.38, QED 0.71
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JQKWFGRLOQRPKF-VXLYETTFSA-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 435.23, ALogP 2.93, HBA 6, HBD 3, PSA 133.93, QED 0.35
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O
InChIKey: WFXXEAULVULCQX-ZMFRSBBQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.46, ALogP 3.35, HBA 7, HBD 2, PSA 146.15, QED 0.28
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)o1
InChIKey: HKNHDYVECJFIRG-ZMOGYAJESA-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 451.94, ALogP 4.73, HBA 7, HBD 1, PSA 85.31, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)o1
InChIKey: UUBPDEVWPORETD-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 2.45, HBA 5, HBD 3, PSA 103.51, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: CTNYGHVYNHBOIS-YDZHTSKRSA-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 401.46, ALogP 3.33, HBA 6, HBD 2, PSA 110, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O
InChIKey: ZGMBWXNFIUNASM-WGARJPEWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 4.98, HBA 5, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RMFXCSXURBKJBM-OEAKJJBVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.39, ALogP 4.16, HBA 6, HBD 0, PSA 90.39, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIKey: WJZKZBJPEOMXAJ-NKVSQWTQSA-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 350.38, ALogP 2.77, HBA 5, HBD 3, PSA 87.74, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc(OC)c2)cc1
InChIKey: BKMOGUNKFHKZBU-SSDVNMTOSA-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 434.42, ALogP 1.68, HBA 11, HBD 2, PSA 155.57, QED 0.33
Compound (SMILES): CCCO/N=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: BREYHEUBDOKYFX-FBMGVBCBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): COc1cccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c1
InChIKey: KDSKIFOWMSGVQT-NDENLUEZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.55, ALogP 2.89, HBA 8, HBD 1, PSA 107.19, QED 0.53
Compound (SMILES): CCC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: QVBOXQCCRHQMMS-NVNXTCNLSA-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 292.34, ALogP 0.56, HBA 8, HBD 1, PSA 86.21, QED 0.66
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccncc1
InChIKey: KBRUOTAHMOAKKJ-RGEXLXHISA-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 331.44, ALogP 2.98, HBA 4, HBD 1, PSA 71.42, QED 0.65
Compound (SMILES): CC1=Nc2ncnn2C(c2ccco2)/C1=C(\O)OCc1ccccc1
InChIKey: HPOVACSFWJBXBH-BMRADRMJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 3.55, HBA 7, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): Oc1c(/C=N/c2ccc(Cl)cc2)cnn1-c1cccc(Cl)n1
InChIKey: NYQWAIXBCOZOLQ-QGMBQPNBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.18, ALogP 4.03, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)nc(O)c23)CO1
InChIKey: JCFXWAYYNUWGMM-DJKKODMXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.44, ALogP 3.69, HBA 7, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1
InChIKey: ZLESZEOZBWKAAO-PDGQHHTCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.43, ALogP 2.89, HBA 9, HBD 0, PSA 120.61, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC
InChIKey: FSQZSJGKLGBVFG-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.32, ALogP 2.17, HBA 5, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Br)o1
InChIKey: JDRYSMXWTTZHLO-WYMPLXKRSA-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 453.27, ALogP 4.8, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1
InChIKey: URELFUGYBZRLFD-LNKIKWGQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.2, ALogP 1.19, HBA 9, HBD 3, PSA 156.63, QED 0.39
Compound (SMILES): COc1ccc(/C(C)=N/NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1
InChIKey: SALGTHQPXPSVPS-XMHGGMMESA-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 362.45, ALogP 3.02, HBA 5, HBD 1, PSA 76.99, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIKey: YSARXVQQDBXBJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.64, ALogP 2.61, HBA 7, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CMSOERODYKCNHG-SSZFMOIBSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.81, ALogP 2.66, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCCO)cc1
InChIKey: DFXBDXAGYGYANR-GXDHUFHOSA-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 249.31, ALogP 0.98, HBA 4, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)=C(O)C1
InChIKey: SMSQADQKOJYFJA-MFKUBSTISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.98, ALogP 3.17, HBA 6, HBD 2, PSA 85.24, QED 0.63
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1
InChIKey: FNUSWBXMBLFVIU-GYHWCHFESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.53, ALogP 4.07, HBA 6, HBD 1, PSA 80.23, QED 0.72
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccccn2)cc1
InChIKey: CJMIMAFVXQSAKG-JLHYYAGUSA-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 236.27, ALogP 3.15, HBA 3, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): CC(C)C/C(=N/O)c1cn(C)c2ccccc12
InChIKey: OWQGBCNJLLEPCT-SQFISAMPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 230.31, ALogP 3.4, HBA 3, HBD 1, PSA 37.52, QED 0.49
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HWTCLWDKHHWPKU-SRZZPIQSSA-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 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N2CCOCC2)cs1
InChIKey: RWAPRFBATOYPBH-UXBLZVDNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 241.27, ALogP 1.32, HBA 6, HBD 0, PSA 67.97, QED 0.45
Compound (SMILES): CC(/C=N/NC(=O)c1cccnc1)=C\c1ccco1
InChIKey: QYDKBKUMUVAGJL-CCUWFILGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1Cl
InChIKey: BTQLAZJJGIULEA-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): Cc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1
InChIKey: MXBMCMBIDVBYJI-NVNXTCNLSA-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 283.29, ALogP 1.48, HBA 6, HBD 1, PSA 85.31, QED 0.58
Compound (SMILES): Fc1ccccc1/C=N/Nc1cc(N2CCCCC2)ncn1
InChIKey: IDHBWLJKRKEYGD-RGVLZGJSSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67481 nM (pChEMBL 4.171000003814697)
Descriptors: MW 299.35, ALogP 3.05, HBA 5, HBD 1, PSA 53.41, QED 0.7
Compound (SMILES): COC(=O)N/N=C/c1cn(CC(C)COc2ccccc2)c2ccccc12
InChIKey: DPHDPRRPFQCDMK-WSDLNYQXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 4.05, HBA 5, HBD 1, PSA 64.85, QED 0.51
Compound (SMILES): CCc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(OC)cc4)C(=O)C23)cc1
InChIKey: QEYZTSBBFRRISY-OJYCWLPVSA-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 512.61, ALogP 6.21, HBA 4, HBD 0, PSA 58.97, QED 0.24
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccccn1
InChIKey: FYMLWJAMXQEYLH-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.24, ALogP 1.75, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccccc1
InChIKey: OZEUFUXAMRWUMQ-XSFVSMFZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 0, PSA 43.29, QED 0.77
Compound (SMILES): Cc1ccnc(/N=C/c2nc(-c3ccccc3Br)oc2O)c1
InChIKey: SFOJPNZKNUDNME-DJKKODMXSA-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 358.2, ALogP 4.26, HBA 5, HBD 1, PSA 71.51, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3ccccc3)CC2)cc1
InChIKey: LHOCXGGQDTVFMQ-XDJHFCHBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CO/N=C/C(=N\Nc1ccccc1)C(=O)c1ccccc1
InChIKey: OYOVEXCMYICOKQ-XILPRMTJSA-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 281.32, ALogP 2.97, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)o1
InChIKey: BBIGDQOCZUZLKI-FRKPEAEDSA-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 286.29, ALogP 2.39, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: NLVYXUSXGODAPD-WYMPLXKRSA-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 410.86, ALogP 4.42, HBA 5, HBD 2, PSA 96.59, QED 0.48
Compound (SMILES): OC1(c2ccc(F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: ACKLGCIZAVCIRE-PYCFMQQDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 3.9, HBA 5, HBD 1, PSA 61.86, QED 0.76
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: DXFTWWXWGYWTGV-WPWMEQJKSA-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 395.46, ALogP 5.19, HBA 4, HBD 2, PSA 62.72, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N/N=C/C2=Cc3ccccc3OC2C)cc1
InChIKey: CLSZALQGDDDUFT-UDWIEESQSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 306.37, ALogP 3.58, HBA 3, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccc([N+](=O)[O-])cc1
InChIKey: NESXUXRBROSOHL-FOWTUZBSSA-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 315.33, ALogP 1.95, HBA 6, HBD 1, PSA 102.42, QED 0.52
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=O)c3cc(-c4cccnc4)nc4ccccc34)ccc2c1
InChIKey: SOXLRTQJSXQUBN-FDAWAROLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.51, ALogP 5.61, HBA 5, HBD 1, PSA 76.47, QED 0.28
Compound (SMILES): Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: YLUFEGJYBQSZHC-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.27, ALogP 3.15, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)s1
InChIKey: YMZGYSUDWBXNFP-IFRROFPPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.43, ALogP 1.76, HBA 12, HBD 2, PSA 155.57, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: CSTULWDXJNUOOL-UFFVCSGVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.48, ALogP 2.5, HBA 5, HBD 3, PSA 97.97, QED 0.38
Compound (SMILES): Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2O)nc1
InChIKey: KRERONJAJOUFKN-YBFXNURJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.34, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Br)c2)nc2ccccc12
InChIKey: AJRBETIWQJTFET-YBFXNURJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.22, ALogP 4.75, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(C)[nH]n1
InChIKey: HMGGNGFWZMVINS-VZGLCWHJSA-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 340.41, ALogP 2.82, HBA 7, HBD 2, PSA 80.98, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N)sn(-c2ccccc2C)c1=S
InChIKey: JUUUHEFFBUDHAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.34, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1COc1ccc(F)cc1
InChIKey: DQYQFQMKQDPCAA-NUGSKGIGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.83, ALogP 2.37, HBA 10, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O
InChIKey: HGGFKPNZBFGOHM-LQGKIZFRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.36, ALogP 0.72, HBA 8, HBD 4, PSA 141.84, QED 0.33
Compound (SMILES): CCOC(=O)/C(=N\Nc1c(Br)cc(Br)cc1Br)C(C)=O
InChIKey: IJMPACAHCDZPTA-YBEGLDIGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.94, ALogP 3.89, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIKey: RRIABCVKWRTOMY-YBFXNURJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.43, ALogP 2.14, HBA 9, HBD 2, PSA 127.5, QED 0.34
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(O)cc1
InChIKey: VMEAERDSGPGZIJ-FBCYGCLPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  95060 nM (pChEMBL 4.021999835968018)
Descriptors: MW 339.27, ALogP 1.72, HBA 5, HBD 2, PSA 83.69, QED 0.66
Compound (SMILES): COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1
InChIKey: GUGBGOIMSXTDFF-OEAKJJBVSA-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 357.41, ALogP 5, HBA 4, HBD 1, PSA 59.5, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccc([N+](=O)[O-])cc1
InChIKey: LHOOBSWKIAQHPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.32, ALogP 2.02, HBA 5, HBD 1, PSA 89.53, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: YZEUWNDTGFSRCI-XDHOZWIPSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.35, ALogP 3.81, HBA 6, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c1
InChIKey: RMECFAWLSSKPKT-BRJLIKDPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.33, ALogP 4.5, HBA 5, HBD 2, PSA 84.72, QED 0.33