lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-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 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 in HeLa cells extract incubated for 5 mins followed by substrate addition and measured after 15 mins using Fluor-de-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid from human Mcl-1 after 30 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant truncated PTP1B (unknown origin) using pTyr1146 as substrate assessed as inorganic phosphate level after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 in HeLa cells extract incubated for 5 mins followed by substrate addition and measured after 15 mins using Fluor-de-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human recombinant Bcl-2 after 30 mins by ELISA
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor
Measurement: IC50 = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 in HeLa cells extract incubated for 5 mins followed by substrate addition and measured after 15 mins using Fluor-de-Lys as substrate by spectrofluorometric analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5048.94 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of recombinant mouse nNOS overexpressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 21040 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of recombinant mouse eNOS overexpressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 82650 nM (pChEMBL 4.079999923706055)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4460.53 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 R263A mutant (unknown origin) by ITC assay
Measurement: Kd = 28730 nM (pChEMBL 4.539999961853027)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibition of 5HT5A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST or His6-tagged SIRT1 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 10 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human His6-tagged SIRT2 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 12 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-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 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2052.49 nM (pChEMBL 5.690000057220459)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: IC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His6-tagged SIRT3 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 10 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4