lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: OCTIWZKXZFPAAH-WLRTZDKTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.32, ALogP 0.37, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1
InChIKey: CSPRGWWRNRXUMD-XDHOZWIPSA-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 496.52, ALogP 2.4, HBA 8, HBD 1, PSA 107.19, QED 0.5
Compound (SMILES): COc1cc(/C=N/N(C)C)ccc1OC(=O)c1cccs1
InChIKey: CPYKKNIUEKBWLS-MHWRWJLKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.37, ALogP 2.87, HBA 6, HBD 0, PSA 51.13, QED 0.37
Compound (SMILES): CCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: ZAUBFBTYBCTPOH-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 3.93, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1
InChIKey: AUPQOQWMNWCHGY-DEDYPNTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.39, ALogP 2.19, HBA 6, HBD 1, PSA 97.07, QED 0.48
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: UKOGLHPDNKCNNA-VXLYETTFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.5, ALogP 4.38, HBA 8, HBD 3, PSA 95.84, QED 0.4
Compound (SMILES): Cc1nc(C)c(C(=O)N/N=C/c2cc(Br)ccc2O)s1
InChIKey: SMTCLIJPXXLZHV-GIDUJCDVSA-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 354.23, ALogP 2.99, HBA 5, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(F)cc1
InChIKey: FBXHBBWRWIUZLV-CIAFOILYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.43, ALogP 4.74, HBA 5, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): CCC(Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MVOPEQVVNOOQFL-XDHOZWIPSA-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 356.38, ALogP 2.94, HBA 6, HBD 2, PSA 105.86, QED 0.43
Compound (SMILES): CSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: XREFREWJHRXNFD-FOKLQQMPSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24780 nM (pChEMBL 4.610000133514404)
Descriptors: MW 497.38, ALogP 4.68, HBA 9, HBD 2, PSA 109.31, QED 0.3
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12
InChIKey: GBOOMRLVNXMOQM-SRZZPIQSSA-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 356.81, ALogP 2.81, HBA 6, HBD 2, PSA 78.99, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc(-n2cccc2)cc1
InChIKey: SLNQFQIYABOZQH-SFQUDFHCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.37, ALogP 3.3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1
InChIKey: VUAUGKILKHZLDI-VIZOYTHASA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 294.76, ALogP 3.85, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CSCCC(/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O
InChIKey: OVOVJTOHJSSPQX-AWNIVKPZSA-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 303.34, ALogP 1.34, HBA 7, HBD 2, PSA 105.42, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C
InChIKey: VFYIBZUDZVXJKU-MDWZMJQESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.26, ALogP 2.01, HBA 4, HBD 2, PSA 74.68, QED 0.36
Compound (SMILES): CC12CCC(C/C1=N\NC1=NC(=O)/C(=C\c3ccc(Cl)cc3)S1)C2(C)C
InChIKey: PYCCCDOXZRYTIF-GLAYHYRKSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 2403 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.94, ALogP 5.1, HBA 4, HBD 1, PSA 53.82, QED 0.57
Compound (SMILES): Cc1cc2c(C)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2o1
InChIKey: SLRRUDVQDNZVBP-LZYBPNLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.3, ALogP 3.19, HBA 7, HBD 1, PSA 106.45, QED 0.45
Compound (SMILES): NC(=O)N/N=C/c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIKey: OOWDJEHKIUSOLR-DJKKODMXSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 340.77, ALogP 2.59, HBA 5, HBD 2, PSA 98.19, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)cc1
InChIKey: ZXDDYQONHUICLQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 3.5, HBA 6, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): COc1ccccc1/N=C1\SCC(=O)N1c1ccccc1OC
InChIKey: KKOMQAZHAUIUQO-ZCXUNETKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.39, ALogP 3.47, HBA 5, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): Clc1cccc(/C=N\Nc2nccs2)c1
InChIKey: YLMKEUXFUDNJNG-QPEQYQDCSA-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 237.72, ALogP 3.24, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): Cc1ccc(/N=C/c2c(O)[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: LMZXUVMSYKGAIN-RQZCQDPDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.3, ALogP 3.84, HBA 4, HBD 2, PSA 91.52, QED 0.44
Compound (SMILES): Cn1cccc1/C=N\NC(=O)c1cncc(Br)c1
InChIKey: UTVWRPWAOQDLDL-NVNXTCNLSA-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 307.15, ALogP 1.95, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(OC)c1
InChIKey: KGZZWJMRBWZRRI-BXTCKQSKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.42, ALogP 3.81, HBA 7, HBD 2, PSA 112.75, QED 0.27
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cc(O)ccc1O2
InChIKey: OYHRYVPSYREGSG-LKUDQCMESA-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 438.55, ALogP 3.55, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: JLHQDGITPZORLD-ZCXUNETKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.46, ALogP 1.39, HBA 7, HBD 0, PSA 84.64, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)N/N=C\c2cn(CC)nc2C)cc(OCC)c1OCC
InChIKey: CSWZGAHLPDZNMF-MTJSOVHGSA-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 388.47, ALogP 3.17, HBA 7, HBD 1, PSA 86.97, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: DKDMNUACOWYTOZ-LFVJCYFKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.61, ALogP 5, HBA 5, HBD 2, PSA 87.63, QED 0.4
Compound (SMILES): C/C(=N\NC(N)=S)c1cccnc1
InChIKey: PFDWFNDHRREIDD-IZZDOVSWSA-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 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIKey: PWEMCSAGRFLWOS-PCLIKHOPSA-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 483.55, ALogP 3.3, HBA 7, HBD 1, PSA 106.53, QED 0.37
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1
InChIKey: NKVKLXISWHQACV-AWQFTUOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.45, ALogP 2.04, HBA 11, HBD 2, PSA 146.34, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1
InChIKey: VRJSVVSQXLQESD-AWNIVKPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.24, ALogP 2.16, HBA 6, HBD 1, PSA 110.88, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: GGDYNGQLHSQWEO-JVWAILMASA-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 491.53, ALogP 3.7, HBA 8, HBD 2, PSA 135.78, QED 0.27
Compound (SMILES): N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: HHLVQMCEGQGOEI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.53, ALogP 1.9, HBA 6, HBD 2, PSA 106.82, QED 0.42
Compound (SMILES): CN1CCN(/N=C/c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KIYSHYZINRZPMH-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.18, ALogP 2.57, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): Cc1ccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: RTQPJVNHDHTDHI-DHRITJCHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): Cc1ccc(/C(=N/Nc2nc3ccccc3s2)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: GCCMDXKKILJDQV-QLYXXIJNSA-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 411.49, ALogP 5.59, HBA 6, HBD 2, PSA 74.58, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1/N=c1\ssnc1Cl
InChIKey: BLHGSVBPZBUAOC-XFXZXTDPSA-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 277.2, ALogP 4.05, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: LYBIBLCPCNBJQQ-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 2.94, HBA 4, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): CCO/C(O)=C(/C#N)c1cc(C)nc(-c2ccccc2O)n1
InChIKey: UYCUVPSBRCPEDC-VBKFSLOCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.31, ALogP 2.94, HBA 6, HBD 2, PSA 99.26, QED 0.66
Compound (SMILES): Fc1c(F)c(F)c(N/N=C/c2c[nH]c3ccccc23)c(F)c1F
InChIKey: FXSDVFLZSBJOQD-GEVRCRHISA-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 325.24, ALogP 4.31, HBA 2, HBD 2, PSA 40.18, QED 0.24
Compound (SMILES): C[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12.[Cl-]
InChIKey: BLSMCBQZEDJQQE-PGCULMPHSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.42, ALogP 3.15, HBA 2, HBD 1, PSA 41.46, QED 0.34
Compound (SMILES): Cc1cc(O)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1
InChIKey: DXIMYKQTORJPML-LRFXARPXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.92, HBA 5, HBD 2, PSA 70.4, QED 0.84
Compound (SMILES): N#Cc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: YKOMGEKLHRCUSQ-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIKey: WYWALDPPNQYKEC-LZYBPNLTSA-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 364.34, ALogP 1.39, HBA 7, HBD 3, PSA 164.99, QED 0.4
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cccc(Cl)c1
InChIKey: JMRTVVIEFZFXFK-NXFWIZADSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.73, ALogP 3.75, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=c1c(/C=N/O)coc2ccc3ccccc3c12
InChIKey: GGRMJYVKBXSQGJ-VIZOYTHASA-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 239.23, ALogP 2.75, HBA 4, HBD 1, PSA 62.8, QED 0.31
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: JACCJEJIJCZTAM-PXNMLYILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.36, ALogP 2.53, HBA 6, HBD 2, PSA 96.63, QED 0.49
Compound (SMILES): COCc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N
InChIKey: NODROXCNLRMNPD-PJQLUOCWSA-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 346.31, ALogP 0.04, HBA 11, HBD 2, PSA 159.48, QED 0.46
Compound (SMILES): O=C(CSCc1ccccc1)N/N=C/c1cc2c(cc1Br)OCO2
InChIKey: ROXKKEZFYPCNHN-UFWORHAWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.29, ALogP 3.56, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): Clc1cccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1
InChIKey: YJWUORMXRPGVMW-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 366.85, ALogP 5.19, HBA 4, HBD 0, PSA 37.97, QED 0.6
Compound (SMILES): C[n+]1cn(/N=C/c2ccccc2)c2ccccc21.[I-]
InChIKey: LNOQVSTWGLJDFG-YFMOEUEHSA-M
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 236.3, ALogP 2.35, HBA 2, HBD 0, PSA 21.17, QED 0.48
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2ccccc2OC)c1O
InChIKey: BRHXIRUIPFURDO-XDHOZWIPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.35, ALogP 2.89, HBA 4, HBD 2, PSA 70.92, QED 0.49
Compound (SMILES): CC(=O)SCC(=O)/N=c1\sc2cc(F)ccc2n1C
InChIKey: WUTFPSSFXUKIAY-OWBHPGMISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.36, ALogP 2.09, HBA 5, HBD 0, PSA 51.43, QED 0.85
Compound (SMILES): O=C([O-])CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O.[Na+]
InChIKey: ISZQWTKZNDBNDJ-YIVKRCNISA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.34, ALogP 1.75, HBA 5, HBD 2, PSA 91.12, QED 0.64
Compound (SMILES): O=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O
InChIKey: CRDWIYRLVMASMZ-HFSVPXTQSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8529 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.46, ALogP 3.09, HBA 7, HBD 2, PSA 99.43, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cccc2ccccc12
InChIKey: XBOYSPDHMHKBDG-XDHOZWIPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VONPQEWQAJLZOP-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.34, ALogP 1.48, HBA 6, HBD 2, PSA 122.93, QED 0.44
Compound (SMILES): COc1ccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)cc1OC.Cl
InChIKey: CSHVUHYHSLPQBB-DYMYMWKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.37, ALogP 3.85, HBA 5, HBD 0, PSA 49.28, QED 0.79
Compound (SMILES): O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(O)cc1
InChIKey: AGJQYPKAVVIMAD-YDZHTSKRSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.83, ALogP 4.06, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: AGNFQBIQIBOCMT-KMMWKWRGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 610.8, ALogP 6.74, HBA 7, HBD 0, PSA 84.33, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c1
InChIKey: RZFDKGFKRSWXRX-YDZHTSKRSA-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 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1
InChIKey: OTKGNMGTOAEHKH-VGOFMYFVSA-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 248.67, ALogP 2.7, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: KECGDNDIPWAYCW-LZYBPNLTSA-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 348.23, ALogP 4.61, HBA 5, HBD 1, PSA 50.42, QED 0.55
Compound (SMILES): COc1ccc(/N=C2/SC(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(=O)N2C)cc1
InChIKey: JXFNWOUSZBSFAU-WCWDXBQESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.55, ALogP 2.9, HBA 8, HBD 0, PSA 108.59, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1cccs1
InChIKey: PXWLRXXSEOGCIO-VCHYOVAHSA-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 340.36, ALogP 3.47, HBA 5, HBD 2, PSA 91.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: WJVGBOZDPMWXFY-UDWIEESQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.35, ALogP 3.59, HBA 4, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: HHEOHQUQQYXISD-WOJGMQOQSA-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 340.41, ALogP 3.04, HBA 7, HBD 1, PSA 61.53, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC
InChIKey: VZEFNORFMLIBEC-VBKFSLOCSA-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 371.39, ALogP 3.21, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): O=C(/C=N/NC(=O)c1ccccc1Br)c1ccccc1
InChIKey: ZIJBWWFIQFPWTO-LICLKQGHSA-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 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 58.53, QED 0.53
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)n1C
InChIKey: MCTZQXQVQNXLQM-VQHVLOKHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4031 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.35, ALogP 3.1, HBA 5, HBD 1, PSA 50.41, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccccc2OC(F)F)cc1
InChIKey: CFWRFUOXDOJOMS-LPYMAVHISA-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 361.39, ALogP 3.9, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: DZFKLALDYJHFMM-ZZEZOPTASA-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 434.52, ALogP 3.96, HBA 7, HBD 1, PSA 93.6, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)o1
InChIKey: LKZGFRPNAQREFU-OMCISZLKSA-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 287.34, ALogP 2.86, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc2c(c1)OCCO2
InChIKey: UHKXZKYBSUVWRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 2.05, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VUTPWSJNUPTWKG-FYJGNVAPSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.42, ALogP 2.28, HBA 6, HBD 3, PSA 133.93, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1F
InChIKey: NJMIJFATLCHSHR-SPJXWURQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.38, ALogP 3.83, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2O)c1C#N
InChIKey: RHLWSSJARWLVMC-AWQFTUOYSA-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 354.37, ALogP 1.64, HBA 7, HBD 2, PSA 116.83, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)cc1
InChIKey: UMWAQZYZZVEAOD-FYWRMAATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.27, ALogP 2.96, HBA 4, HBD 1, PSA 67.53, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FTWBZVQJYISYFQ-FRKPEAEDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.27, ALogP 0.77, HBA 7, HBD 3, PSA 147.07, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N\N=C2c3ccccc3-c3ccccc32)c1
InChIKey: IMVJNWBYQSODKO-MTJSOVHGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: VNPQRZXQZXJSNF-LFVJCYFKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 3.4, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVPQHWSMWINUKC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 0, PSA 52.98, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(O)c3ccccc3n1)OCO2
InChIKey: IOLSBSYNWFYQBI-REZTVBANSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.29, ALogP 2.42, HBA 9, HBD 2, PSA 132, QED 0.42
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(/C=N/c3nc[nH]n3)o2)c1
InChIKey: KTELCJHOASDSAF-OMCISZLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.14, ALogP 4.12, HBA 4, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1
InChIKey: OOVIXEPXKHCZEE-SSDVNMTOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.43, ALogP 2.35, HBA 11, HBD 2, PSA 159.48, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1
InChIKey: SKUYZBMELOBMFU-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 228.25, ALogP 2.99, HBA 4, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GTBPGNSUYBGDHW-RQZCQDPDSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIKey: KJTHQCNMMLAXCE-CIAFOILYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.37, ALogP 4.54, HBA 5, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): COc1cccc(/C(O)=C/C=N/c2cc(C)ccc2O)c1
InChIKey: BEBJWWDBFPBXOM-UBSSTWLLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 4.01, HBA 4, HBD 2, PSA 62.05, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIKey: WYLINWWCLVUKRD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.32, ALogP 2.64, HBA 4, HBD 0, PSA 46.31, QED 0.54
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: RTSHDBZRGVFGLX-REZTVBANSA-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 341.28, ALogP 1.37, HBA 8, HBD 3, PSA 156.84, QED 0.46
Compound (SMILES): CCCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: WXRRAPZWQYUXOR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.38, ALogP 2.47, HBA 5, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): COc1cccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)c1O
InChIKey: ZDMPPVGPSSPPHL-LICLKQGHSA-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 317.35, ALogP 1.99, HBA 5, HBD 2, PSA 91.23, QED 0.66
Compound (SMILES): COc1cccc(/C=N\NC(C)=O)c1OC/C=C/c1ccccc1
InChIKey: RKQPNWZBHADUPU-VSYZJNMKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.38, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.63