lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=N/N=C/c1cccnc1)\c1cccnc1
InChIKey: OOXNKQISMJMZRH-KAVGSWPWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 1.93, HBA 4, HBD 0, PSA 50.5, QED 0.57
Compound (SMILES): O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: HIXCTQPWGOTOQQ-LPYMAVHISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.79, HBA 6, HBD 2, PSA 74.58, QED 0.27
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIKey: WKDMJAXUVDRPNZ-ZCXUNETKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.39, ALogP 2.47, HBA 7, HBD 0, PSA 83.03, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: LABOTLKXMRLBCB-KEBDBYFISA-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 354.4, ALogP 4.52, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccn1
InChIKey: ROTJSHSCYWHOAS-DEDYPNTBSA-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 400.49, ALogP 3.1, HBA 6, HBD 2, PSA 100.52, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccco1
InChIKey: YIIZOOHPSWIHMI-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.28, ALogP 2.06, HBA 7, HBD 2, PSA 92.65, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIKey: XLNLESKABXOENK-NTEUORMPSA-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 290.28, ALogP 0.67, HBA 5, HBD 1, PSA 104.91, QED 0.38
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1
InChIKey: WIYVQRFAKDPTKG-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.36, ALogP 2.41, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2ccc(O)cc2)n1
InChIKey: XHBLIFOARKINLT-OVCLIPMQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.38, ALogP 3.59, HBA 5, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccco1
InChIKey: XGWZJYHANXKEAW-LVVPDBGKSA-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 270.29, ALogP 2.72, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1
InChIKey: GEYQJEDTCQZFOG-AWQFTUOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.8, ALogP 3.09, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N
InChIKey: HSNZVBSSKJPNIM-KEBDBYFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.46, ALogP 1.52, HBA 11, HBD 2, PSA 153.49, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: XDQMONJFMJMEQG-CIOBDNPFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.5, ALogP 2.64, HBA 9, HBD 2, PSA 132.73, QED 0.33
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2sccc2C)n1
InChIKey: VARYQVLCDBKQNL-WUXMJOGZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.31, HBA 6, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1O
InChIKey: XTVDFYVFRWZDRL-DJKKODMXSA-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 310.28, ALogP 3.87, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)cc1OC
InChIKey: WEVXWRHMOLCJHK-MHWRWJLKSA-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 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): CC1=NC(C)=C(C(=O)OC(C)C)C(C)/C1=C(\O)OC(C)C
InChIKey: QLRFDUKAEKDKPH-SQFISAMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): C(=N/c1nc2ccccc2n1CCN1CCCCC1)\c1ccc2c(c1)OCO2
InChIKey: BFGSCICBZOPICD-HZHRSRAPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.46, ALogP 4, HBA 6, HBD 0, PSA 51.88, QED 0.63
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCCN1CCOCC1
InChIKey: SRIKJKMOLSVPQI-XDHOZWIPSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 382.49, ALogP 0.84, HBA 7, HBD 2, PSA 76.58, QED 0.39
Compound (SMILES): CCC(C)c1ccc(O)c(/C=N/O)c1
InChIKey: QQJYDMQRLRLPKP-KPKJPENVSA-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 193.25, ALogP 2.71, HBA 3, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KVSPUXRRYYLQLI-ZVHZXABRSA-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 383.49, ALogP 3.73, HBA 4, HBD 2, PSA 79.79, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)s1
InChIKey: KBHZLHISQAMIOX-LZYBPNLTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.86, ALogP 4.14, HBA 6, HBD 1, PSA 43.07, QED 0.58
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIKey: LCSZTJWJBVOGTM-DEDYPNTBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 2.59, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1OC
InChIKey: PJHYCKYXDUORHM-JFCTXRHESA-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 473.49, ALogP 3.35, HBA 7, HBD 2, PSA 107.48, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O
InChIKey: SFTBQTIUODSOKR-OEAKJJBVSA-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 450.46, ALogP 2.38, HBA 11, HBD 3, PSA 150.93, QED 0.26
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccs1
InChIKey: PLAMTYWNVFFYPH-OVCLIPMQSA-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 339.21, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCn1cc(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CC[C@]23C)c(C)n1
InChIKey: GSVVJZATHITTBT-OMJMSFLZSA-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 404.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.77, QED 0.56
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)c1O
InChIKey: YGFSSBKDFGKCSU-CNHKJKLMSA-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 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.31
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1cccc(Br)c1
InChIKey: GFJVYQLTCMVKEU-CXUHLZMHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.2, ALogP 2.67, HBA 6, HBD 1, PSA 102.42, QED 0.49
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)nnn1-c1nonc1N
InChIKey: GLZVHQXXRHVQQB-WYMPLXKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.47, ALogP 2.7, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1cccc2ccccc12
InChIKey: RAMCIAMKCIOPKA-LDADJPATSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.36, ALogP 1.62, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JWURPQAPACOLQC-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.71, ALogP 2.79, HBA 5, HBD 2, PSA 100.39, QED 0.28
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
InChIKey: ACGKZTTVUAVCNN-DJKKODMXSA-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 = 8465.9 nM (pChEMBL 5.070000171661377)
Descriptors: MW 354.37, ALogP 2.25, HBA 7, HBD 4, PSA 119.97, QED 0.33
Compound (SMILES): C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: LXQCSZJGSMDNLU-RXFJDIBSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.42, ALogP 3.58, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): CCn1[nH]c(=O)/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Cl)cc1
InChIKey: AMINHRURAIRYTM-PLRJNAJWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.92, ALogP 3.55, HBA 6, HBD 1, PSA 77.08, QED 0.53
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OAWXPUNEXWVNEF-WOJGMQOQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): N#CCn1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: CNZLTCVLNNHQTP-VULFUBBASA-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 392.42, ALogP 4.83, HBA 5, HBD 1, PSA 83.32, QED 0.35
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccco2)c1C
InChIKey: UVDSVSIPKFQZHZ-AWNIVKPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: LJKFMZLZAKJQCG-KEBDBYFISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.24, ALogP 2.09, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1
InChIKey: CNHJLEFQZCNICO-VCHYOVAHSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24223 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.29, ALogP 0.24, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): CC1(C)C/C(=N\NC(=S)Nc2ccccc2F)c2cc(O)ccc2O1
InChIKey: LMXOPEWHMYTGKG-RCCKNPSSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 3.78, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): C(=N/n1cnnc1)\c1ccc2c(c1)OCCO2
InChIKey: UKBOOMXZEDFIRX-MKMNVTDBSA-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 230.23, ALogP 0.93, HBA 6, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)N/N=C(\C)c2cccs2)cc1
InChIKey: BYFUQWVHUSSZIQ-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.45, ALogP 3.41, HBA 5, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC
InChIKey: LIGNYXLMLKPAKC-JFLMPSFJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.52, ALogP 3.81, HBA 7, HBD 2, PSA 97.97, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(C)s1
InChIKey: BJSGRMIGVJFGSS-LPYMAVHISA-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 349.46, ALogP 4.64, HBA 4, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): COc1ccc(/C(C)=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1OC
InChIKey: FKNNHDWUYJWKET-VEILYXNESA-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 445.52, ALogP 3.49, HBA 5, HBD 2, PSA 89.02, QED 0.39
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RXBLFQNYZIALOY-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.31, ALogP 2.09, HBA 6, HBD 1, PSA 102.42, QED 0.44
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: IMFXLYJNUOEQPW-CNTOZLEXSA-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 319.43, ALogP 5.31, HBA 4, HBD 1, PSA 37.28, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: NTPYMWXWDWRUCC-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.38, ALogP 4.05, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: AODYQCBFWHSAHA-UFWORHAWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.77, ALogP 2.47, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Br)cc1Br
InChIKey: JGMQGUHZNMECOW-FYJGNVAPSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 491.22, ALogP 4.12, HBA 4, HBD 1, PSA 71, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)cc1
InChIKey: OLZIKBWKDSTYNK-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 2.17, HBA 7, HBD 1, PSA 71.23, QED 0.58
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: KYFZPTOZBQIKTH-SFQUDFHCSA-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 297.31, ALogP 2.68, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): CC(C)c1ccccc1/N=C1\SCCN1C1CCS(=O)(=O)C1
InChIKey: PEBCCOUHSYFYRR-MSUUIHNZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.5, ALogP 3.03, HBA 4, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): COc1cccc(OCc2cc(/C=N/Nc3ccc(C(=O)O)cc3)ccc2OC)c1
InChIKey: XAVIKIBYDAOWPO-ZVHZXABRSA-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 406.44, ALogP 4.43, HBA 6, HBD 2, PSA 89.38, QED 0.4
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: XUBOZKVQAQSWKI-RQZCQDPDSA-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 375.25, ALogP 3.58, HBA 6, HBD 2, PSA 63.3, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-]
InChIKey: LXNMDLIWFLFDRK-OQLLNIDSSA-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 335.34, ALogP 1.92, HBA 6, HBD 2, PSA 121.9, QED 0.49
Compound (SMILES): COCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OC
InChIKey: HZYCIDUHAKNDRU-GRSHGNNSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.79, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CC/C(Cc1ccccc1)=N/NC(=O)c1cccc(Br)c1
InChIKey: ADUFXBAFOZICCQ-MNDPQUGUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.24, ALogP 4.19, HBA 2, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(F)cc1
InChIKey: HNBHNXZIIZEVMW-VLGSPTGOSA-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 316.36, ALogP 3.54, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccco1
InChIKey: JJNKNLVOAKBURU-LYBHJNIJSA-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 420.43, ALogP 2.74, HBA 8, HBD 0, PSA 108.17, QED 0.37
Compound (SMILES): Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1
InChIKey: GAKKRBBXFRSTSG-RCCKNPSSSA-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 302.38, ALogP 4.43, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N/N=C/c1ccc(O)cc1O
InChIKey: KXAMCDNTVVLOTM-QGMBQPNBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.3, ALogP 0.37, HBA 6, HBD 4, PSA 123.91, QED 0.47
Compound (SMILES): N/N=C1\CCCc2nonc21
InChIKey: CDXKNGZCYQAXOI-XBXARRHUSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 152.16, ALogP 0.07, HBA 5, HBD 1, PSA 77.3, QED 0.42
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: SQKDNYFKHLGFCS-SFQUDFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.4, ALogP 2.61, HBA 5, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccn1
InChIKey: QIVJPFTZBKAJPU-APKIYPECSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIKey: JWFMXPSDVRMODA-OVCLIPMQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.34, ALogP 2.33, HBA 6, HBD 4, PSA 120.02, QED 0.22
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\C(c1ccccc1)c1ccccc1
InChIKey: FCQHILMBWIGOJN-BSYVCWPDSA-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 372.38, ALogP 4.74, HBA 5, HBD 1, PSA 88.87, QED 0.41
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(C)Sc2ccccc2)c1
InChIKey: SEEJSANAUCWVQV-LDADJPATSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.33, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCC5CCCO5)cc4)c(=S)[nH]c3c2c1
InChIKey: LWXKWJMDESTZRM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.55, ALogP 3.51, HBA 6, HBD 3, PSA 101.14, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(N2CCOCC2)cc1
InChIKey: RAAFVVPEQKFDGH-RCCKNPSSSA-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 325.42, ALogP 2.77, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): C(=N/CCCN1CCOCC1)\c1ccc2c(c1)OCO2
InChIKey: QPLCPGQBLDCCNE-LFIBNONCSA-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 276.34, ALogP 1.56, HBA 5, HBD 0, PSA 43.29, QED 0.6
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: DFCFMPDQGXRZSE-FYJGNVAPSA-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 355.46, ALogP 4.25, HBA 4, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1
InChIKey: YIUDGJVTAWJQEJ-LPYMAVHISA-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 361.4, ALogP 3.91, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): COc1cc(C(=O)N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc(OC)c1OC
InChIKey: UTCCOJHKHVSQRA-LFVJCYFKSA-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 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 97.83, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)N/N=C/C(C)=C/c1ccccc1
InChIKey: AWXPBXXQWLHLCC-QQWZAAIYSA-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 294.35, ALogP 3.51, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2o1
InChIKey: NCTKAQLAFDHVEB-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 2.98, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): COC(=O)N/N=C/c1ccc(/C=N/NC(=O)OC)cc1
InChIKey: RCSUQSPAOHOBKS-FNCQTZNRSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 278.27, ALogP 1.07, HBA 6, HBD 2, PSA 101.38, QED 0.63
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O
InChIKey: GHDAWWOMZLFGTD-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.36, ALogP 1.66, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(-n2cnnn2)cc1
InChIKey: BMEIIQCJDAYCBU-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.3, ALogP 0.84, HBA 8, HBD 3, PSA 125.52, QED 0.37
Compound (SMILES): CO/C(O)=C(/C=N/c1ccc(O)cc1)[N+](=O)[O-]
InChIKey: VITWOVCXQXKNAC-AOXGIJKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.2, ALogP 1.74, HBA 6, HBD 2, PSA 105.19, QED 0.36
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1-c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIKey: OINZIDJNEXIUOA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.97, ALogP 7.25, HBA 4, HBD 1, PSA 38.56, QED 0.29
Compound (SMILES): C/C(=N\O)c1cc(Cl)cc(Cl)c1O
InChIKey: MLCQBWLVMIMZGC-NYYWCZLTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.06, ALogP 2.9, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nc(C)cc2C)c1O
InChIKey: FICBGNWETGAXGC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.33, ALogP 1.27, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccncc1
InChIKey: NEDUWEMEHLKZIP-KGENOOAVSA-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 317.35, ALogP 3.64, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\C=C\c2ccccc2)cc1
InChIKey: KTJCQVMWEPIPJX-ZCHSMSPKSA-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 300.38, ALogP 2.97, HBA 3, HBD 1, PSA 58.53, QED 0.68
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: VSUOTFHTLRPIQO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.35, ALogP 3.25, HBA 4, HBD 3, PSA 73.72, QED 0.49
Compound (SMILES): COc1ccc(/C(O)=C/C2=NCC3c4ccccc4CCN3C2=O)cc1
InChIKey: FMAZEESJMVIBJB-NDENLUEZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.4, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)nn(-c2cccc3ccccc23)c1O
InChIKey: QHLJILGNAACLAL-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 5.37, HBA 7, HBD 1, PSA 83.43, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: UFWIITGBXPAPBT-SRZZPIQSSA-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 410.26, ALogP 4.52, HBA 5, HBD 1, PSA 93.83, QED 0.3
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1
InChIKey: WUIYBYNMOJFGNB-GIJQJNRQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.83, ALogP 3.97, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): COc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c(OC)c1
InChIKey: PWQDQOLCSOLVLK-LGMDPLHJSA-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 351.4, ALogP 3.72, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccco1
InChIKey: KQBUMZVZZXMZPB-AUWJEWJLSA-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 258.23, ALogP 1.77, HBA 5, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): Nc1nnc(CC(=O)N/N=C\c2ccc(-c3cccc(Cl)c3)o2)s1
InChIKey: RKAIUKZAFUSTGF-LSCVHKIXSA-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 361.81, ALogP 2.73, HBA 7, HBD 2, PSA 106.4, QED 0.54
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccc(O)cc1
InChIKey: BWFBNAGPPJNPNJ-XDHOZWIPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.36, ALogP 1.85, HBA 7, HBD 2, PSA 82.87, QED 0.66