lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccc(C(F)(F)F)cc2)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIKey: WHOLNPIFCSITAA-SQWLQELKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.33, ALogP 1.21, HBA 9, HBD 5, PSA 192.9, QED 0.22
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIKey: JRFUVKLYMVRDOC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.97, ALogP 5.17, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=S)[nH]nc12
InChIKey: HNGRKHKTYDCKHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.52, ALogP 3.43, HBA 6, HBD 2, PSA 84.19, QED 0.64
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)CC4)cc3n2)cc1Cl
InChIKey: RWGZTEQJAHFRCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.89, ALogP 3.34, HBA 6, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1OC1CCCCO1
InChIKey: FSOQZQWXWCNZMQ-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.47, ALogP 4.93, HBA 5, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccc(Cl)cc3)c2)cc1
InChIKey: YYCORJSTUXRKOM-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.97, ALogP 5.45, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC(O)CO)c2c1
InChIKey: BXEACTRTCOLUOM-ZZWBGTBQSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.55, ALogP 1.78, HBA 7, HBD 5, PSA 127.84, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1
InChIKey: VRUUDUAWKZNTBX-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.47, ALogP 4.31, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): C[C@](Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F
InChIKey: PYEVQSJFZMQBQW-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.89, QED 0.73
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1S(=O)(=O)Nc1cc(Br)c(F)cc1C
InChIKey: FKFQBYBODAKGOA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 626.31, ALogP 5.59, HBA 6, HBD 2, PSA 118.64, QED 0.33
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)c1
InChIKey: CVSKNKAWMWWBIX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.49, ALogP 2.88, HBA 5, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)COc3ccccc32)c1
InChIKey: DWBSLGMSNVKXIQ-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 297.31, ALogP 2.3, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): NC(=S)c1ccc(-c2ccccc2)s1
InChIKey: DISAHEDJTHUOTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.33, ALogP 3.05, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PGDFTKJXQBRGFB-CAECTEJESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1982.39
Compound (SMILES): COc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIKey: OKRNWWFCOXQENH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 318.4, ALogP 5.99, HBA 3, HBD 0, PSA 22.37, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQJHTPUZPJKISY-IZDYHSJRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 615.71, ALogP 6.37, HBA 7, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4ccc(Cl)cc4)cnc3cn2)cc1
InChIKey: JYXRLUOGMSPXBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4903 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.94, ALogP 4.4, HBA 5, HBD 1, PSA 62.53, QED 0.44
Compound (SMILES): CCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: TYPKHNNMLXJEPH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 24830 nM (pChEMBL 4.610000133514404)
Descriptors: MW 529.67, ALogP 7.78, HBA 4, HBD 2, PSA 92.7, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GDCLXFLWZOKTKQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.5, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FLLRTVDZOXOQPQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.36, ALogP 1.93, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): CN(C)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIKey: WTNYKMFZIKQJLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.52, ALogP 4.41, HBA 7, HBD 1, PSA 77.27, QED 0.55
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)Cc1cccc2ccccc12
InChIKey: CCMZFAUZKKRFQU-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.49, ALogP 5.63, HBA 2, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCCC5)nn34)cc2s1
InChIKey: JYWIJVKMDHZVFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.7, ALogP 4.05, HBA 11, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)cc2C(=O)N1Cc1cccc(C)n1
InChIKey: CZSJKHCGJOLSDZ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of ATP at Km concentration after 20 mins by rapidfire mass spectrometry analysis
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 472.55, ALogP 3.11, HBA 9, HBD 1, PSA 102.99, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc3ccc(Cl)cc3n2)cn1
InChIKey: UINKZYIHXDKVCS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type His-tagged human FGFR3 (455 to 763 residues) expressed in Sf9 insect cells by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 244.69, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCO)c3ccccc23)c1
InChIKey: JYSGVMMXMTUDLO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.4, ALogP 2.93, HBA 3, HBD 2, PSA 51.18, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(/C=C/C=C/c3ccccn3)nc2c1
InChIKey: HDODJKHITNBEQP-OXAVVNGUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 days by thioflavin T fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.3, ALogP 3.59, HBA 4, HBD 1, PSA 84.71, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(=O)NCc1ccccc1
InChIKey: RSOWIFAFJKVGTQ-SVBPBHIXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 50110 nM (pChEMBL 4.300000190734863)
Descriptors: MW 545.64, ALogP 3.65, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: CKHCRDBKFLEBMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: ONHSAXYHQRARSD-ZROIWOOFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.33, ALogP 3.57, HBA 8, HBD 3, PSA 140.51, QED 0.21
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O)cc2OC)cc1
InChIKey: AXMADGQITHFJSB-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.41, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AJBAXXZLRODFMW-YIIQLIBHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 585.74, ALogP 2.85, HBA 8, HBD 6, PSA 148.71, QED 0.24
Compound (SMILES): CCn1ccc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)cc1=O
InChIKey: TVUYMJSTUWIUFM-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.52, ALogP 5.87, HBA 6, HBD 2, PSA 85.83, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1OC(C)=O
InChIKey: MJMQPFPRJQOZQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.32, ALogP 3.31, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: YVEYGGNEADSRPF-DPZBCOQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.68, ALogP 3.78, HBA 4, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): CC(=O)SCCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: UJKGYYPNUCRQFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.6, ALogP 5.31, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): Cn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: QWFCTQYEWFMKLG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 439.44, ALogP 3.84, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(F)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ITMYCGKBETTZMI-HPPAOWGVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 620.75, ALogP 6.92, HBA 4, HBD 0, PSA 57.69, QED 0.34
Compound (SMILES): Cc1ccc(F)c(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: XTXPJTWWWSYAQF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.45, ALogP 4.37, HBA 6, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: CHAYFIJSVBWBQC-SJXFDDIFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2674.14
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CCCO)cc21
InChIKey: UFWFJJOQVPICSU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.5, ALogP 4.27, HBA 4, HBD 2, PSA 58.28, QED 0.5
Compound (SMILES): COc1cc(C2NC(=O)c3sc4nc(C)c(Br)c(C)c4c3N2)ccc1O
InChIKey: WCPQJSQTDYWETG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.32, ALogP 4.24, HBA 6, HBD 3, PSA 83.48, QED 0.56
Compound (SMILES): CN(C)c1ccc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCCC3)cc2n1
InChIKey: AHYTYKPDDJPJKK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.5, ALogP 3.59, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1-c1n[nH]c2nc(-c3ccc(O)c(F)c3)ccc12
InChIKey: QXWINBZLDHWLAP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 53.08 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.54, ALogP 4.68, HBA 6, HBD 2, PSA 77.51, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CHYSYMIHLIWSIM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.42, ALogP 0.71, HBA 8, HBD 1, PSA 121.74, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIKey: HUIUBDVOLODTJI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.79, ALogP 1.58, HBA 4, HBD 1, PSA 69.3, QED 0.93
Compound (SMILES): C[C@@H]1C(=O)C(C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIKey: ZJPWPENZDAACRJ-BXZAVOJSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 408.51, ALogP 4.82, HBA 5, HBD 1, PSA 78.67, QED 0.67
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIKey: LVUBLVHQRWQIFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 622.67, ALogP 2.28, HBA 11, HBD 2, PSA 159.35, QED 0.29
Compound (SMILES): CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: SXWUXXWVCWEUTA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.39, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: TUYLBCJYVDIPFF-GQXYWMQVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 881.85, ALogP 1.97, HBA 10, HBD 5, PSA 216.02, QED 0.19
Compound (SMILES): CCOC(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-VGOFMYFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: KQVFDBZDLRABMX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 226.28, ALogP 3.67, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): NCc1cc2cc(-c3cccnc3)ccc2s1
InChIKey: QNAFIEDMPJRDPA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 240.33, ALogP 3.42, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(C(=O)c4ccccc4)cc3)cnc2N)cc1
InChIKey: KPSKCPOWYXLIMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 393.45, ALogP 4.33, HBA 4, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): CCOCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: RVRCAYOXPHBNOJ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.67, ALogP 3.33, HBA 5, HBD 0, PSA 22.19, QED 0.56
Compound (SMILES): CN(c1cc(Cl)nn2c(-c3ccc4[nH]ncc4c3)cnc12)[C@H]1CC[C@H](N)CC1
InChIKey: BTDFSFKNQXZQDN-SHTZXODSSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.9, ALogP 3.63, HBA 6, HBD 2, PSA 88.13, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(F)c(F)c2)c2cccnc12
InChIKey: UUWUGQGVKVIRST-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 334.35, ALogP 3.55, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): NC(=S)NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: IJNYRONYFPZPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 111.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.48, ALogP 0.06, HBA 7, HBD 4, PSA 158.02, QED 0.34
Compound (SMILES): Cc1cc(O[C@H]2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: CQNWIUPMNQDIPY-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 319.39, ALogP 2.57, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(Cc4ccccc4)c4ncnc(N)c34)cc2)no1
InChIKey: VXPZMKHJUJLFES-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.56, ALogP 5.66, HBA 7, HBD 3, PSA 123.89, QED 0.3
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(N5CCOCC5)nc4)ccc3s1)CCNC2
InChIKey: SUOWPLSCBOGQLS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 578.76, ALogP 4.13, HBA 10, HBD 3, PSA 100.64, QED 0.24
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: AMGAKLURRURFNI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.41, ALogP 2.97, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)cc(-c3cnn(C)c3)cc2n1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: NIRVOUBEMGOARI-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.99, ALogP 3.58, HBA 7, HBD 2, PSA 123.29, QED 0.39
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC5CCNC5)cc4)cc3n2)cc1Cl
InChIKey: UKAWHOCJAQSMGV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.96, ALogP 4.43, HBA 6, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIKey: HEPJTTUECXQGQQ-HNNXBMFYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.73, HBA 4, HBD 3, PSA 76.56, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IFELUJVLOCAXCD-MKFDRYHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1837.12
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cc(OC)cc2ccccc12
InChIKey: CLQWRRITHKZOPW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 4.77, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl
InChIKey: ZZUHKMFCBJEZMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.95, ALogP 4.03, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
InChIKey: VJZSYVXQCOTMOT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.48, ALogP 3.14, HBA 6, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): CCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: ZNWCNDONFNUNHY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.94, ALogP 4.78, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(OC)cc2)c1
InChIKey: ZXAGRJXMUOJKIT-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.53, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): O=C(O)CNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: BGVSMWPOACWRMZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 265.65, ALogP 1.19, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(C1CCC1)C2
InChIKey: XCEGFVPWYYXALX-IBGZPJMESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 545.78, ALogP 6.71, HBA 7, HBD 2, PSA 70.15, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(C3CCNCC3)cc21
InChIKey: QHZGODNBRISJPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.46, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)N1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1
InChIKey: JHWOZNHPOMQEEW-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 612.88, ALogP 6.41, HBA 6, HBD 0, PSA 56.75, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N5CCCS5(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: FVQZCOSNVZDALN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 491.01, ALogP 3.68, HBA 7, HBD 0, PSA 76.38, QED 0.54
Compound (SMILES): Nc1nccnc1C(=O)Nc1cccnc1
InChIKey: NJVPARGJCQOQRR-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 215.22, ALogP 0.71, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)NN)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: RCYDVAAQJRSRLL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.16, ALogP 2.47, HBA 7, HBD 5, PSA 168.03, QED 0.14
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c(O)c(C(=O)CCC)c2O)c1O
InChIKey: SEMUQEMWTSGBEN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009 (H1N1) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 820.84, ALogP 6.21, HBA 16, HBD 10, PSA 304.72, QED 0.07
Compound (SMILES): O=C(COc1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QUUDZAHMQASRPW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.36, ALogP 2.46, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): CCCCCCN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)F)C[C@@H]2C)CC1
InChIKey: LKEMIIDHXHVBHO-UZTOHYMASA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.08, ALogP 5.35, HBA 4, HBD 2, PSA 72.88, QED 0.36
Compound (SMILES): CCn1c(=O)[nH]c2ccc(OCCOc3ccc(C(C)C)cc3)cc21
InChIKey: MFDLHQJLPWRKEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 340.42, ALogP 3.93, HBA 4, HBD 1, PSA 56.25, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCC(=O)NO
InChIKey: KMUARRHNDZYKBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 442.54, ALogP 2.92, HBA 7, HBD 3, PSA 107.55, QED 0.31
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccncc2)C1=O
InChIKey: AXUIIOFJHLHVRX-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 1.6, HBA 5, HBD 1, PSA 103.16, QED 0.68
Compound (SMILES): BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O1)[C@@H]2O
InChIKey: BCHMIEYCBSQOFY-NIKBJLPMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 670.24
Compound (SMILES): Cc1ccccc1CCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1
InChIKey: NFUNNRIEPKADOC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 507.69, ALogP 4.4, HBA 8, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NZZNRKNBXGZLGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.94, ALogP 7.62, HBA 5, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): Cl.c1ccc(OCc2cc(N3CCOCC3)no2)cc1
InChIKey: LRLDRTPBRIYMCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 2.09, HBA 5, HBD 0, PSA 47.73, QED 0.84
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3F)c2)cc1
InChIKey: PHNPDQFIXHTOBV-HSZRJFAPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.51, ALogP 4.94, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZFOKUNUAOYQEBG-LVMLCRKGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1738.95
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(-c2cnc(CN)s2)c1
InChIKey: ITCGSPBWZIXXAF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.46, ALogP 3.34, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): CC(=O)c1cncc(-c2ccc(C(N)=O)cc2)c1
InChIKey: UJTYFPSLFACLDZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.26, ALogP 2.05, HBA 3, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): CCN(Cc1ccc(F)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: SENZHCJSQXTVHU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 693.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.43, ALogP 4.98, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O
InChIKey: JVESFSFZJCGKNV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 4.44, HBA 4, HBD 2, PSA 99.84, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QWZGBAYTASHMOI-ROUUACIJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.48, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.53