lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: KMVSJWMDBAAPBC-WNQXLSPZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 915.38, ALogP 6.05, HBA 9, HBD 3, PSA 177.28, QED 0.14
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(Cl)c5F)cc4)c12)CCC3
InChIKey: YTTFRVTVYMGLCC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 435.89, ALogP 4.47, HBA 5, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
InChIKey: OASAFCKREBGDMP-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 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.45, ALogP 4.07, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccc(Br)cn2c1NCCN1CCOCC1
InChIKey: RTQDSRLMBBWLDQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 405.3, ALogP 2.54, HBA 6, HBD 2, PSA 70.48, QED 0.68
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccc(F)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QSTSTVHFXANQAG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.52, ALogP 4.89, HBA 6, HBD 1, PSA 97.83, QED 0.39
Compound (SMILES): Cc1ccc(C[C@H](N)/C(F)=C/CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: DFWIXKCWCXEEET-MFMYLMPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 554.66, ALogP 2.57, HBA 5, HBD 5, PSA 150.62, QED 0.23
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccccc3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: ATFWDFGKRMQMIT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.37, ALogP 2.29, HBA 7, HBD 2, PSA 122.99, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cccc(OC)c3OC)nn2)cc1
InChIKey: FAYZFEOUBVBFCF-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.52, ALogP 4.89, HBA 8, HBD 0, PSA 75.47, QED 0.37
Compound (SMILES): COc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)/C=C/C(=O)c1ccc(C)cc1)C1CCCCC1
InChIKey: GAIRAQHWWXYQQO-QURGRASLSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 51240 nM (pChEMBL 4.289999961853027)
Descriptors: MW 516.68, ALogP 6.09, HBA 4, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4c(C)cccc4C)cc3O2)cc1
InChIKey: QRNSXFRUKCNQRA-DHLKQENFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.54, ALogP 5.77, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DNZBIFVXAYQLPK-UFFRLTRYSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1559.76
Compound (SMILES): CCCCC/C=C/C(=O)CCCCCCCC(=O)O
InChIKey: UNUKMHHAQBXDMO-FMIVXFBMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human PPARalpha LBD (168 to 468 residues) expressed in African green monkey COS-1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.4, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.39
Compound (SMILES): CC(C)CNC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21
InChIKey: AYXQGWOLRJUITD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 331.42, ALogP 2.62, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-FIHHNCHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIKey: KPXMSUZHJCHOTN-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 593.57, ALogP 5.95, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C(=O)O
InChIKey: OQRUYEZIKILWAN-UHFFFAOYSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 309.33, ALogP 2.36, HBA 6, HBD 2, PSA 100.89, QED 0.76
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCN)c4ccccc43)CC2)CC1.Cl.Cl
InChIKey: DSHIIQHRAOIFQU-DBEIMXIDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.61, ALogP 5.38, HBA 3, HBD 1, PSA 34.19, QED 0.73
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1
InChIKey: CTMWVMZGAHRITN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 628.82, ALogP 7.39, HBA 9, HBD 1, PSA 99.25, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: KGPHOBTVOTYVJX-DERWQMDGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.32
Compound (SMILES): COC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1
InChIKey: XAPJUVLYEWFXSR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 319.8 nM (pChEMBL 6.5)
Descriptors: MW 550.64, ALogP 5.9, HBA 8, HBD 1, PSA 94.7, QED 0.25
Compound (SMILES): CC(C)CCc1c(OCCCOc2cccc(/C=C/C(=O)NO)c2)ccc2c1OC(=O)CC2
InChIKey: KCEGWSHXYKRAFC-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.54, ALogP 4.49, HBA 6, HBD 2, PSA 94.09, QED 0.13
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21
InChIKey: XGQMAQHQMRPRKK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 484.47, ALogP 4.24, HBA 6, HBD 1, PSA 73.46, QED 0.43
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
InChIKey: UDTUCCXZNVRBEJ-PBVFJORSSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.31, ALogP -0.97, HBA 9, HBD 6, PSA 160.82, QED 0.4
Compound (SMILES): CCCNNC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: QDBUPYIRFBUJSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 45.19 nM (pChEMBL 7.340000152587891)
Descriptors: MW 305.42, ALogP 3, HBA 3, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c(C)c1
InChIKey: AMWBOZVEVJNECC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 4.31, HBA 3, HBD 1, PSA 58.69, QED 0.73
Compound (SMILES): CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)OC)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIKey: RYJSBGHRHFLPHK-JSJVQHDDSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.7, ALogP 7.26, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): OCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: ROPOQJHLHSKMNN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.58, ALogP 5.12, HBA 10, HBD 3, PSA 110.01, QED 0.28
Compound (SMILES): CN(C)c1ncc(-c2ccc(O)cc2)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: JUSSLCLDOMYWPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.46, ALogP 3.59, HBA 5, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: AVYHZOIEQNBACL-UHFFFAOYSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: CRRNQUILJLKVMZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.03, ALogP 5.85, HBA 4, HBD 3, PSA 111.73, QED 0.21
Compound (SMILES): O=C(CN1CCCCC1)Nc1n[nH]c2ncccc12
InChIKey: PNRDLRAHZFTBEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 1.38, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)N(Cc1ccccn1)Cc1ccccn1)c1ccccc1
InChIKey: WROBUHFVFDBMRM-KXIGYTACSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 758.92, ALogP 3.55, HBA 8, HBD 4, PSA 165.73, QED 0.14
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(Cl)c3)cc21
InChIKey: VGTGGHWSTHBVTR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.79, ALogP 3.44, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): C=CC(=O)N[C@@H]1CC(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIKey: YQTDEGYGQASMEP-PQDIPPBSSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.45, ALogP 1.74, HBA 9, HBD 2, PSA 111.78, QED 0.59
Compound (SMILES): Cc1cc(C)cc(-c2nc3ccc(N4CCNC(C)(C)C4)nn3c2-c2ccncc2)c1
InChIKey: UUTJRZYKEQWDLF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.54, ALogP 4.26, HBA 6, HBD 1, PSA 58.35, QED 0.54
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccn(C)c4)[se]3)[se]2)c1
InChIKey: JXYDLHADSDMAFU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.49
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: XSTOJSNXCJOZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.48, ALogP 3.28, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): O=S1(=O)CC(c2ccc(F)cc2)c2c(C3CC3)nn(-c3ccccc3Cl)c2O1
InChIKey: PFXODHSEFAYGFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.88, ALogP 4.4, HBA 5, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1
InChIKey: LQZNNNVMNYTPOM-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 314.35, ALogP 1.52, HBA 8, HBD 3, PSA 97.12, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C(C)C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: NMQNONFRGFUFFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.55, ALogP 3.8, HBA 7, HBD 2, PSA 118.83, QED 0.46
Compound (SMILES): Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: LBSWMTMOGDKNGE-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 3.52, HBA 7, HBD 3, PSA 113.48, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: KENMEXQKBOURRV-RDNNOHJCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1741.98
Compound (SMILES): C#CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: YJJXADLWWIBINT-UHFFFAOYSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 289.34, ALogP 2.91, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCSc3ccccc32)cc1OC
InChIKey: FQYPCLJDZQMIDE-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.41, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: RRKVXHDXOFUAKF-BXHMVJGWSA-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1748.92
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2ccccc2F)n1
InChIKey: IUQZTKCWPJKKDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.35, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(CNc2nn(Cc3ccccc3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: QFENQPSNFZUYNK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.43, ALogP 5.72, HBA 4, HBD 1, PSA 39.08, QED 0.44
Compound (SMILES): CC(c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: IDXCWZOBNMPRRG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human U2OS cells co-transfected with beta-arrestin-2 assessed as increase in beta-arrestin-2 recruitment after 90 mins by BRET assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.46, ALogP 3.5, HBA 5, HBD 1, PSA 59.49, QED 0.76
Compound (SMILES): CSc1c(NS(=O)(=O)c2cccs2)cc(O)c(O)c1/C=C/C(=O)O
InChIKey: JQYSICRLEJDGSG-SNAWJCMRSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.46, ALogP 2.78, HBA 7, HBD 4, PSA 123.93, QED 0.26
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)c(C)c1
InChIKey: VTLYLFKUDUZSFU-QGZVFWFLSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 522.57, ALogP 6.82, HBA 5, HBD 1, PSA 67.35, QED 0.3
Compound (SMILES): CO[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
InChIKey: MUPBDTQMTBLIBE-KBXCAEBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 423.45, ALogP 2.47, HBA 8, HBD 2, PSA 111.72, QED 0.73
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1cccc2[nH]c3ccccc3c12
InChIKey: MXJRVEPRXNSZKO-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 376.46, ALogP 4.03, HBA 4, HBD 3, PSA 66.51, QED 0.41
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1
InChIKey: BICVGZIZTMOLHN-AFXVXQJMSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.63, ALogP 3.19, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)c3cc(O)ccc3-c3cccc(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: OTXNHUFFOJCVCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.59, ALogP 6.88, HBA 4, HBD 2, PSA 58.92, QED 0.25
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: OYZXDVPSGCKVOQ-UQBPGWFLSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.54, ALogP 4.84, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CNCc1ccc(CN2CCCC2)cc1
InChIKey: PJTVZWBZDHZISX-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 465000 nM (pChEMBL 3.3299999237060547)
Descriptors: MW 204.32, ALogP 2, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CN(Cc1c(C(=O)O)c(O)nn1C)c1ccccc1
InChIKey: WKFNJMDGGOCESI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 261.28, ALogP 1.46, HBA 5, HBD 2, PSA 78.59, QED 0.87
Compound (SMILES): [2H]C([2H])([2H])c1cnc(Cc2nc3cnc4ccc(Cl)cc4c3n2[C@@H]2CCO[C@H](C)C2)cn1
InChIKey: YYSUHJMDOKKANR-VEDWFQBFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.91, ALogP 4.67, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): CCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: FZLOLDICIGXTSC-SNYZSRNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 446.59, ALogP 4.57, HBA 4, HBD 3, PSA 84.58, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GKDWRERMBNGKCZ-RNXBIMIWSA-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 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 2098.24
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1F
InChIKey: DNWYPPOMPATZHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.49, ALogP 2.49, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: HFXHDSJNJKVJNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 374.39, ALogP 2.3, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): CCNc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N
InChIKey: FPWJKQLFGOQCND-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 311.82, ALogP 3.58, HBA 6, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): CC(=O)NC1CCC/C=C\CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)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](CCCNC(=N)N)NC1=O
InChIKey: MRYYHDMNCCTNIZ-KESMPLOHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1906.23
Compound (SMILES): CSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: YLPXEPUKLLZFQG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.23, ALogP 3.22, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2cccc(F)c2)c2ccccc2c1=O
InChIKey: VBPWWXSXTGTVIB-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.4, ALogP 4.44, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-n2cccn2)c1
InChIKey: RTAIDSNRSGJQHT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.37, ALogP 1.63, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): O=C1CC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N1
InChIKey: CMIYQSITXFRVRF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.21, ALogP -0.35, HBA 7, HBD 2, PSA 161.55, QED 0.44
Compound (SMILES): CN(Cc1ccc2nsnc2c1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JCJKHVGXFPLXMA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.47, ALogP 4.33, HBA 7, HBD 0, PSA 67.69, QED 0.46
Compound (SMILES): COc1ccc2nc3sc(S(=O)(=O)N(C)C)c(N)c3cc2c1
InChIKey: LGJZBPXYTHWISV-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.29, HBA 6, HBD 1, PSA 85.52, QED 0.79
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(C)(C)N)nc12
InChIKey: XDHLOHXCSMJAAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.61, ALogP 4.98, HBA 7, HBD 3, PSA 105.4, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIKey: OEFACFUDHKSGKA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 568.56, ALogP 3.93, HBA 8, HBD 2, PSA 120.14, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XNIHSNZTKXNOGK-CLRRHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): Cl.NCc1cc(Oc2cncc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: KTYVNFZODMUDAD-QNTKWALQSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 400.33, ALogP 1.9, HBA 6, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1
InChIKey: FJAKNGKONIPPPQ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: WUHOQZCJWKCYCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 495.59, ALogP 6.82, HBA 6, HBD 1, PSA 78.85, QED 0.26
Compound (SMILES): CC1(O)COCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIKey: ULBXQXYYNAPHRK-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.89, ALogP 2.64, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): C[C@@H](CSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC(=O)CS(N)(=O)=O
InChIKey: KTJVHNUCGOZHOL-ZETCQYMHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.36, ALogP 1.1, HBA 9, HBD 4, PSA 172.8, QED 0.13
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1nc2ccccc2[nH]1
InChIKey: YDKBJYNNRYRVSJ-ZHACJKMWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.45, ALogP 4.44, HBA 3, HBD 3, PSA 86.46, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)cn1
InChIKey: JJGWUTICBGFVEG-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 438.49, ALogP 1.84, HBA 9, HBD 0, PSA 104.49, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FLVQHYLUHAJYOX-OUUBHVDSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.4, ALogP 1.69, HBA 6, HBD 4, PSA 108.25, QED 0.56
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccncc3Cl)ccc21
InChIKey: IDRSBAYBYVONNJ-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 360.85, ALogP 3.29, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: SWAZIHDLTQUDCS-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.59, ALogP 1.77, HBA 5, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: NRTLENNWFCGBQA-KQXSQCKBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 458.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1771.18
Compound (SMILES): CNC(=O)c1cnc2cc(OC)ccc2c1
InChIKey: UWWFECAPMDVBJX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 216.24, ALogP 1.6, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(O)c(O)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIKey: PBCSRFUCQOTNBU-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.57, ALogP 3.9, HBA 8, HBD 2, PSA 102.15, QED 0.44
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: LGHFURZJMBZNQG-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1C
InChIKey: RFORSQUUZFHLBU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant human full-length GST/His-fused CDK8/CycC expressed in Sf9 insect cells using RBER-IRStide as substrate after 1 hr in presence of [gamma33P-ATP] by microbeta scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 342.4, ALogP 4.61, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CN1C(=O)c2ncccc2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIKey: PCKLKLKHDKJMKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.38, ALogP 4.02, HBA 3, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c1NC(=O)C3=O)c1cc(Br)ccc1O2
InChIKey: BZJSRINLMXWCHC-SFHVURJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 542.39, ALogP 3.83, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIKey: JWQWIHXBHQECLZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.5, ALogP 4.91, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1CCOCC1
InChIKey: JLBMVGMULMUXNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.37, ALogP 2.59, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): C#CCN(C)Cc1ccc(Br)cc1Br
InChIKey: UTHMJZOGYQQLBU-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 228000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 317.02, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: YBXUMWCAVKOWQT-GOWUUSFDSA-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1874.23