lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1
InChIKey: UTCZZYIQGYWCDV-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.44, ALogP 3.22, HBA 3, HBD 1, PSA 36.75, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIKey: ZSVHEVSWXWUMTA-HPMSOYMGSA-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 (121 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 819.87, ALogP 4.14, HBA 11, HBD 5, PSA 251.19, QED 0.04
Compound (SMILES): CC(C)c1nnc(Nc2ccc(-c3ccc(N4CCC(CC(=O)O)CC4)cc3)nc2)o1
InChIKey: WKEOEHFGLXNEKY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 4.69, HBA 7, HBD 2, PSA 104.38, QED 0.57
Compound (SMILES): C=CC(=O)N(c1ccc(Cl)cc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: NUEKSAINFNILIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 500.96, ALogP 4.38, HBA 7, HBD 0, PSA 77.02, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ACPSPBMVAMLTFE-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1402.62
Compound (SMILES): COc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.Cl.Cl
InChIKey: OONKWUIDEQISRD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.55
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: LCDYHWCYRPGIBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.57, ALogP 4.34, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: KXZKVZPYBMCFET-SZAHLOSFSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 614.83, ALogP 5.39, HBA 6, HBD 3, PSA 94.14, QED 0.23
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2)sc2n1CN(c1ccccc1)CN=2
InChIKey: WSKJUIVFIZNBBD-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.85, ALogP 2.45, HBA 5, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1
InChIKey: QTEZQMACSVBJMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 561.51, ALogP 5.18, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(CC)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: UIHFAKPIAOYXBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 24970 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.57, ALogP 5.06, HBA 6, HBD 1, PSA 86.35, QED 0.31
Compound (SMILES): COC(=O)c1sc2nc(C)c([N+](=O)[O-])cc2c1N
InChIKey: ZIWCDTYBVANFHP-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 267.27, ALogP 1.88, HBA 7, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: NOCJOZDXNWGPTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.46, ALogP 2.89, HBA 6, HBD 1, PSA 93.95, QED 0.53
Compound (SMILES): CC(F)(F)[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)S1
InChIKey: RDTPYVBRIVZCGY-LPHOPBHVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.47, ALogP 4.47, HBA 6, HBD 2, PSA 89.6, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: IUPAJXOHJKSRAU-DNQXCXABSA-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 (121 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 652.68, ALogP 3.83, HBA 8, HBD 5, PSA 196.74, QED 0.06
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: ZYPFVFRPQQRTIM-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 263.23, ALogP 0.81, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1C
InChIKey: INGVILAVYNKSSU-FBITUKKMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 702.89, ALogP 4.22, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): Nc1nc2ccc(SCc3ccccc3)cc2s1
InChIKey: CIQLLXFDAJINPX-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 272.4, ALogP 4.17, HBA 4, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: WWUSKWIDZHUWNR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.38, ALogP 3.54, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: BAQUYKKKIRCVFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.4, ALogP 3.22, HBA 6, HBD 1, PSA 92.88, QED 0.44
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: XXLXWZKZZCNPJC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 395.47, ALogP 1.94, HBA 8, HBD 0, PSA 90.96, QED 0.66
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: GLMCCQBMCHEBOW-QWAKEFERSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 618.86, ALogP 5.71, HBA 4, HBD 3, PSA 82.45, QED 0.3
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2cccc(C(=O)O)c2)cc1
InChIKey: OEMMLRRQGQYKRN-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 2.86, HBA 3, HBD 2, PSA 80.39, QED 0.51
Compound (SMILES): C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
InChIKey: RPPKOWVZDYCIDY-ATZCZCKNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.11, ALogP 5.55, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): C=CCOCC(O)C[SeH]
InChIKey: YQCUFGFATQCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.12
Compound (SMILES): O=C(Nc1cccc(F)c1F)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: WHAXCOVHQIMPCN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP 3.93, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: NRWBQSASRXHZRF-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.56, ALogP 3.71, HBA 6, HBD 1, PSA 70.72, QED 0.57
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: KYAMYSXEZQEOFU-OFGXXKEXSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 773.03, ALogP 5.54, HBA 7, HBD 4, PSA 152.94, QED 0.15
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C#N)ccc1O2
InChIKey: NBNKYQUCAWIQCV-FQEVSTJZSA-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.51, ALogP 3.68, HBA 6, HBD 2, PSA 120.34, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(OC(F)(F)F)cc1
InChIKey: VRQXUKFKVXUVES-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.41, ALogP 5.28, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCN4CCOCC4)ccc23)n[nH]1
InChIKey: HWBBVGKLCBLJGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of C-terminal His4-tagged Aurora A (unknown origin) using PKB-GSK2 biotinylated peptide as substrate incubated for 90 mins by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.49, ALogP 2.46, HBA 8, HBD 2, PSA 97.3, QED 0.62
Compound (SMILES): Cc1cc(Nc2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: GNZMEDWGRFHELH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.4, ALogP 4.9, HBA 6, HBD 1, PSA 68.25, QED 0.5
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1)C2
InChIKey: BDOOKFKZIMWHAH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.61, ALogP 3.1, HBA 5, HBD 2, PSA 72.88, QED 0.57
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](CO)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)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SGOCVFNERPRRQB-KBTMQVKNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2518.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(O[C@H]3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1
InChIKey: FUKNWBDJYWPXRK-YOEHRIQHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human whole blood assessed as reduction in anti-CD3/anti-CD28 monoclonal antibodies/IL-18/IL-23-stimulated IL-17A production incubated for 2 days by mesoscale assay kit method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.51, ALogP 4.88, HBA 7, HBD 1, PSA 101.72, QED 0.42
Compound (SMILES): CO[C@H]1COCC[C@@H]1Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIKey: LKBDAPNHSPHRJU-UIOOFZCWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 572.58, ALogP 4.74, HBA 8, HBD 1, PSA 95.04, QED 0.43
Compound (SMILES): COC(=O)c1cccc(Cn2ncc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: OWEONJFWUSDZMK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 515.57, ALogP 6.24, HBA 6, HBD 1, PSA 86.35, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: WVWPLXWWZCMNOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-QNB from human muscarinic M2 receptor expressed in stable CHO-K1 cells incubated for 120 mins by radioligand competition binding assay
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 551.15, ALogP 6.04, HBA 4, HBD 0, PSA 57.69, QED 0.38
Compound (SMILES): Cc1cc(-n2cc(F)cn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: AAJDCAXJINQPQE-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): Cn1cc(NC(=O)NCc2cccnc2)c2ccccc2c1=O
InChIKey: XLGZVRDLVZUYMH-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 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 308.34, ALogP 2.26, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FPFUCMKDBKBPMX-GQBCJCMZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 3666.15
Compound (SMILES): Nc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIKey: WGHLXBMHIXVGCN-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.41, ALogP 2.3, HBA 4, HBD 4, PSA 129.72, QED 0.5
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccccn4)s3)nc(C)n2)CC1.Cl
InChIKey: MDVIIVYJQQRGNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4cnn(CC5CCOCC5)c4)c3C2)cc1C
InChIKey: KICDHGZVFFLZHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.52, ALogP 3.04, HBA 8, HBD 0, PSA 78.19, QED 0.63
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1
InChIKey: BNSNWCFNWYKJCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(F)c(N)nc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JMIQDUFANYKBGP-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 482.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 590.63, ALogP 1.31, HBA 10, HBD 3, PSA 190.76, QED 0.19
Compound (SMILES): Nc1nc(-c2ccccc2Cl)cc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIKey: FICJFODAMAGNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.89, ALogP 4.38, HBA 6, HBD 1, PSA 80.82, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2ccc(C)n2)c1
InChIKey: USVALIHIXAHAJF-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1
InChIKey: POXKHBMFDRWBCM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.43, ALogP 1.4, HBA 9, HBD 2, PSA 153.96, QED 0.34
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: PJGWZMRWIXJUOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.61, ALogP 4.44, HBA 6, HBD 1, PSA 52.23, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIKey: COWSMIMAJBATIH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.33, ALogP 3.68, HBA 7, HBD 3, PSA 122.64, QED 0.42
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BXTOQSNOEVAGNK-CYVLTUHYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 659.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 344.4, ALogP 1.52, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIKey: XJHRQMCDAPTPJV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.45, ALogP 3.84, HBA 6, HBD 1, PSA 97.01, QED 0.65
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(C)C)C(N)=O
InChIKey: OGCGSVSBFCCLBX-CTLNRBNSSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3006.63
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: GJXLVQWVWFUZEY-ZYUUMXKHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2734.08
Compound (SMILES): COc1ccc(N(Cc2cccc(Cl)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: MMPRKNNUVGRTMB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.95, ALogP 4.67, HBA 5, HBD 1, PSA 68.62, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccccc1
InChIKey: ZQFUBCAVNORBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.4, ALogP 1.33, HBA 8, HBD 4, PSA 158.02, QED 0.54
Compound (SMILES): CCc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: BWEKGMKJNYVSMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 424.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.88, ALogP 4.5, HBA 6, HBD 1, PSA 81.67, QED 0.45
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: TUXYVYLWAGBIGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.43, ALogP 3.65, HBA 6, HBD 3, PSA 123.66, QED 0.4
Compound (SMILES): Cc1cc(Oc2ncnc3sc4c(c23)CCCC4)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: XREQRGWNIQAVNX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.03, HBA 7, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: HUIAJQKTQCJRAL-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 553.73, ALogP 4.29, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: MAVUMCVBJPRJSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 3.34, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2c(Cl)cccc2Cl)n1C
InChIKey: IKJAYGPJELAQDS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 567.35, ALogP 6.09, HBA 7, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): CC(Nc1nc(F)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1
InChIKey: FQTRCZWVJFWCKK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.46, ALogP 3.23, HBA 7, HBD 2, PSA 116.23, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LUPSHLDLDDIQJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-RPIA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 847.91, ALogP 5.78, HBA 16, HBD 5, PSA 225.56, QED 0.04
Compound (SMILES): CNC(=O)C[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: GDDUFMLQAAXISM-ZJNRKIDTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 559.28, ALogP 4.67, HBA 6, HBD 3, PSA 101.19, QED 0.41
Compound (SMILES): C[C@H](N)C(=O)NCc1cccnc1Oc1ccc(F)c(F)c1
InChIKey: HKRXQNWXORARPG-VIFPVBQESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.3, ALogP 2.12, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1
InChIKey: WHSFESQVBRKCEG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of MERS-CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.32, ALogP 0.68, HBA 6, HBD 1, PSA 95.05, QED 0.82
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(OC(F)F)c(OC(F)F)c4)[C@H]4CCCC[C@H]4C3=O)CC2)C(=O)C1
InChIKey: LVRQWYMGIGDWKW-VQTJNVASSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 624.63, ALogP 4.41, HBA 7, HBD 0, PSA 108.82, QED 0.31
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIKey: WCOULMXGZBFAGC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.4, ALogP 4.13, HBA 6, HBD 0, PSA 85.27, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCN(c2ccccc2)C1
InChIKey: LDEZOSMGCNCJRV-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.83, ALogP 4.13, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(C(N)=O)c3)ncn2)C1
InChIKey: BZATZGIDAYLPHZ-CQSZACIVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.35, ALogP 0.36, HBA 7, HBD 2, PSA 134.23, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1
InChIKey: OYNVCZYCJBELMQ-RXMQYKEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 194.19, ALogP 1.2, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: PZBPHXPZLFDRAP-REWPJTCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.62, ALogP 1.51, HBA 8, HBD 2, PSA 122.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cc2ccccc2[nH]1
InChIKey: MLJJFIFPBSIXMF-FQEVSTJZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.52, ALogP 3.03, HBA 3, HBD 3, PSA 77.23, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HMGXKWTWVIZNFE-NKQBBVETSA-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 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 2855.47
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: WXSMEPYWUUUTDX-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 523.97, ALogP 5.71, HBA 5, HBD 1, PSA 88.6, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccccc1/C=C/[N+](=O)[O-]
InChIKey: YZZMPTVNMLAESD-MDZDMXLPSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.29, ALogP 2.65, HBA 5, HBD 0, PSA 78.67, QED 0.45
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccc(F)cc1Cl
InChIKey: UQXKOQGOAQVMOE-LPOJXSLPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.94, ALogP 6.83, HBA 3, HBD 1, PSA 55.12, QED 0.25
Compound (SMILES): c1cncc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIKey: MAIVGUWTIMGDRI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.4, ALogP 3.88, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: GHUWXVGQNYZZOT-JIOHGLHTSA-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 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2472.93
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ncccn2)ccc1F
InChIKey: QSBBVGXUWABZDC-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc(NC(=O)c4ccccn4)nc3)c(O)cc2Br)C1=O
InChIKey: SUMCABPZTPHEKP-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 541.38, ALogP 4.44, HBA 8, HBD 2, PSA 121.72, QED 0.44
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCN(C(C)C)CC2CO3)nc1NC1CCOCC1
InChIKey: HPZJQYDRAYLNHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 523.64, ALogP 2.4, HBA 9, HBD 3, PSA 134.94, QED 0.5
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1
InChIKey: VEQODTWEXCBUAZ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 360.41, ALogP 3.69, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: JXERAMQWZBNLTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.19, ALogP 3.34, HBA 4, HBD 1, PSA 57.59, QED 0.92