lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@H]1Cc1ccccc1
InChIKey: KDHKQAZRLZNKIT-PKTZIBPZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.56, ALogP 4.91, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): Clc1ccc2nc(Nc3cnc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: ODSBCAUSYAVJDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.93, ALogP 5.43, HBA 6, HBD 4, PSA 107.2, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: KSLDSZRNSNAHCP-OSLWOPQNSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2028.48
Compound (SMILES): Nc1cc(-c2c[nH]c3cc(C(F)(F)F)ccc23)ccn1
InChIKey: NPPYMINKJWTKBH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 4335 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.25, ALogP 3.83, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): O=P(O)(O)C(CS)CCc1ccccc1
InChIKey: LBLDLPDKIAZAIG-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.27, ALogP 2.1, HBA 2, HBD 3, PSA 57.53, QED 0.55
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: VUZWLQCMNZAQCT-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: HTVLUEBVOWDCBL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 575.65, ALogP 8.13, HBA 2, HBD 1, PSA 35.58, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-WCTYMAGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NCc1ccnc(F)c1
InChIKey: LPEUVSAZSYDINS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 126.13, ALogP 0.68, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: KCPPNISJBNUOCB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 328.46, ALogP 2.09, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): CC(=O)O.CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: NPWPUUHYXPNQBI-UQKRIMTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 345.45, ALogP 1.56, HBA 3, HBD 4, PSA 111.31, QED 0.49
Compound (SMILES): N[C@H]1C[C@]1(F)c1cccc(S(F)(F)(F)(F)F)c1
InChIKey: WJYCFPMERRQQSG-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 277.23, ALogP 4.24, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(Cl)cc1
InChIKey: IPXUAWIPCOLNKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 309.82, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIKey: JFJULKMBNGLSHZ-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 495.93, ALogP 5.61, HBA 5, HBD 1, PSA 65.37, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3ccccc3n2CC(=O)NCc2ccccn2)o1
InChIKey: COXZOGYEXZWLMM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.4, ALogP 3.92, HBA 4, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: USBPDSOUQZHAAG-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 595.66, ALogP 5.53, HBA 9, HBD 5, PSA 155.6, QED 0.14
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC(=O)N2CCN(C)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: DRLLWWLOQAXXGH-YEDACHSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 12.61 nM (pChEMBL 7.900000095367432)
Descriptors: MW 904.15, ALogP 3.23, HBA 14, HBD 3, PSA 201.91, QED 0.19
Compound (SMILES): [O-][S+](c1ccc(Cl)cc1)c1ncnc2c1N=C(c1ccccc1)c1cc(Cl)ccc1S2
InChIKey: YPTUSWXCQZBYJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length recombinant human GST-tagged p38alpha expressed in Escherichia coli by Z'-Lyte assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.42, ALogP 6.58, HBA 5, HBD 0, PSA 61.2, QED 0.22
Compound (SMILES): N#Cc1cc2cc(Br)c(O)c(Br)c2oc1=O
InChIKey: BPHVAFNLKLONDJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.95, ALogP 2.9, HBA 4, HBD 1, PSA 74.23, QED 0.75
Compound (SMILES): Clc1ccc(-c2cccc3ncnn23)c(Cl)c1
InChIKey: BHYCFRGXFQGMDR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): C=C1[C@H]2C[C@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(O)CC3([C@@H]1O)[C@@H]7C2
InChIKey: PECUPNIWNQRXJY-WOBFQVEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.44, ALogP 2.14, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccncn3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: XOLMGRAGEIGRIX-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): O=c1c(-c2ccccc2[N+](=O)[O-])nc2ccccc2n1Cc1ccccc1
InChIKey: BNLWKDLSEFYDGF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 4.02, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: AAJFXFMZFLVTJY-MJPLNZJOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2196.2 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1225.43
Compound (SMILES): CCOc1cc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: YZKKZTIXDNMFHV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.51, ALogP 4.21, HBA 7, HBD 3, PSA 145.82, QED 0.19
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: SFBKTUOOHOUKIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.38, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LZWWLMPAJOADTQ-RHIRRUEXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 619.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 711.95, ALogP -0.58, HBA 10, HBD 9, PSA 278.09, QED 0.05
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccnc4)cc3)c12
InChIKey: XLXUBQMGJVAQIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3109 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): N#CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: PSFIYMABNVWJEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.41, ALogP 4.29, HBA 5, HBD 0, PSA 72.09, QED 0.53
Compound (SMILES): O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: FCQZTEYOJSSLMU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 505.25, ALogP 3.96, HBA 4, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5C[C@@H](C)N(C)[C@@H](C)C5)c(C)c4)nc32)C1
InChIKey: MUXKEVHCFMXAJB-ZEVJAHDQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 630.77, ALogP 5.16, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2cc(Br)ccc12
InChIKey: KFOQUTOQONEDDM-RCCKNPSSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 367.2, ALogP 4.7, HBA 4, HBD 1, PSA 58.62, QED 0.39
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCC4)cc3)c12
InChIKey: JUOMNDDZSZDPDK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 321.38, ALogP 3.61, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1ccc(C#N)cc1
InChIKey: QUJNEXRPWXLLGU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 273.32, ALogP 1.99, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): COCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: IIPLWXHRENDSBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.56, ALogP 5.16, HBA 3, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): CNc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)OC)nc2c1
InChIKey: NXZJBVDIAHBCKL-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 histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.43, ALogP 3.12, HBA 6, HBD 3, PSA 96.11, QED 0.46
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3cc(C(F)(F)F)n[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: IITIFTPSUWOGJB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.43, ALogP 3.43, HBA 5, HBD 3, PSA 110.1, QED 0.71
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C
InChIKey: UMYZHTXQBNEZNF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 547.64, ALogP 3.93, HBA 10, HBD 2, PSA 124.23, QED 0.45
Compound (SMILES): C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RETKEJUHMKGUFW-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.47, ALogP 1.71, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BCKIIDKDXZHTEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CSc1nc(Nc2ccccc2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: FJQQPDTVQFJFJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.93, ALogP 5.88, HBA 5, HBD 1, PSA 42.74, QED 0.25
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1O
InChIKey: WYAYYGUHSRNCJQ-LTGZKZEYSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 507.65, ALogP 5.18, HBA 7, HBD 2, PSA 73.63, QED 0.35
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Cl)cc3sc(N4CC=CCC4)nc23)c1
InChIKey: SVWCMXFCQVPTAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.87, ALogP 4.26, HBA 5, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CC(C)(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: NZKBXBZXBCLGRH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.53, ALogP 5.73, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): c1ccc(C2COCN2c2ccc(-c3cncc(-c4ncccn4)c3)cc2)cc1
InChIKey: CCUDJYWHYVSNJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.45, ALogP 4.74, HBA 5, HBD 0, PSA 51.14, QED 0.51
Compound (SMILES): COc1ccc(-c2cccc(-c3cc4nccn4c(Nc4ncccc4C(N)=O)n3)c2)cc1
InChIKey: LJWCAZSDDQBUIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human wild type GCK (M1 to G318 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.48, ALogP 4.31, HBA 7, HBD 2, PSA 107.43, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccccc1Cl)Cc1coc2ccccc12.Cl
InChIKey: YBQNUTSXJFQGFP-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 359.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.81, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1.Cl
InChIKey: BGTKGPGTVXXSCS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.39, ALogP 3.59, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AMTRDAGYBPKFPS-OGKRBCGNSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1595.83
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C)cc3)ncn2)c1
InChIKey: COHCVNKRZPZKHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.45, ALogP 3.18, HBA 6, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cc3cccnc3)c2cn1.Cl
InChIKey: GKSUXNQIZCIQTI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.48, ALogP 4.73, HBA 4, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIKey: LXTIJBUYZHCORC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 316.36, ALogP 4.33, HBA 3, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F
InChIKey: KRBZMGJRGYZYBD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.89, ALogP 2.76, HBA 6, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): S.S.S
InChIKey: PITRLQVCKQARGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 34.08, ALogP 0.11, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: HJGDRSSZNLREKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 553.08, ALogP 3.32, HBA 4, HBD 1, PSA 97.54, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1Cl)CCCC3
InChIKey: VDTPCUQTXBXFJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3nccs3)nc3sc(C)c(C)c23)C1=O
InChIKey: DBDGTNASZUPGNR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 16.03 nM (pChEMBL 7.789999961853027)
Descriptors: MW 371.45, ALogP 3.07, HBA 8, HBD 1, PSA 88.08, QED 0.71
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: IARSPZQLAVMSOT-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 7033 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.31, ALogP 2.35, HBA 6, HBD 0, PSA 86.22, QED 0.62
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O
InChIKey: SVHKQWJCWDOCNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.9, ALogP 3.5, HBA 5, HBD 3, PSA 100.43, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BNFWXGYLFVANIS-NPIWANAJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 742.01, ALogP 9.5, HBA 7, HBD 1, PSA 111.9, QED 0.2
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3S(N)(=O)=O)c12
InChIKey: BPVCLISCVQALND-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 151.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=O)COc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)NC(=O)CC[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: OPUYWRBRLSKRAO-TVCGURSSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells harboring mCerulean and mCitrine fused Epac protein assessed as increase in cAMP level up to 30 mins by fluorescence assay
Measurement: EC50 = 0.522 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4402.15
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)c1
InChIKey: DNAAWUZZJSZLRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.66, ALogP 6.78, HBA 5, HBD 3, PSA 92.23, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: UPSZMGCFGBQPNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 548.59, ALogP 3.82, HBA 9, HBD 2, PSA 119.7, QED 0.27
Compound (SMILES): O=C(CNc1ccccc1Cl)N/N=C/c1ccncc1
InChIKey: CRCXVUPEEHXBFZ-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: XSCKDAQIWACLGU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.44, ALogP 3.09, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4nc5cc(Cl)ccc5o4)CC32)c1
InChIKey: JWCHVZKNVFIZEJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 448.91, ALogP 3.72, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: KMYGGZYNDYWFNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.4, ALogP 5.18, HBA 3, HBD 3, PSA 77.59, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCNc4ccnc5ccccc45)cc3)s2)cc1
InChIKey: BVJCXAMASPKXOU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.66, ALogP 7.48, HBA 5, HBD 2, PSA 60.74, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C(C)C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RXFBTXPHTLYHDW-LQUGGUCVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 618.1, ALogP 5.15, HBA 9, HBD 4, PSA 168.81, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: RCORIQNPILXJRC-MYOMABOUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 914.87, ALogP 3.91, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N3CCC(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: KMHLBSMASCPHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.49, ALogP 2.82, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): O=C(NCCCCc1ccccc1)Nc1nc2ccccc2s1
InChIKey: ODCAQMAHYZZSMI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 4.44, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(CCC)c1=O
InChIKey: RUHMEAOTGMZPDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.48, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NCC(=O)NO
InChIKey: HHIWICQGWNMOQB-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 274.3, ALogP -0.21, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12
InChIKey: LUIDEMBRIXHMJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.56, ALogP 5.78, HBA 5, HBD 2, PSA 97.12, QED 0.3
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3nccs3)c(C)c2)ncn1
InChIKey: QLRVUAWHXYPDCL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 3.72, HBA 7, HBD 3, PSA 101.06, QED 0.64
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIKey: BAVDSKMMFYGLAA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 10 mins with enzyme followed by substrate addition measured after 1 hr by TR-FRET HTS assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.77, ALogP 5.07, HBA 4, HBD 1, PSA 85.38, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: KACCGMRCUUFUSQ-INIZCTEOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.51, ALogP 3.55, HBA 7, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): C=CC(C)(C)c1cc(O)c2oc3c(O)c(O)ccc3c(=O)c2c1O
InChIKey: DUEPHQIDRAQTIM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 328.32, ALogP 3.23, HBA 6, HBD 4, PSA 111.13, QED 0.25
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cnc6ccccc6c5)cc4c32)CC1
InChIKey: BHGGTFMFYHMOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.5, ALogP 4.46, HBA 7, HBD 0, PSA 87.7, QED 0.29
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4cccc(F)c4)CC3)cc2F)n1
InChIKey: XZNWCTVNDWZASE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.4, ALogP 3.49, HBA 6, HBD 3, PSA 119.23, QED 0.52
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCCCc1cccc(c1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: BQPRPFLNFRXZHF-CWBDRXANSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 623.12, ALogP 5.88, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ncccc3c2)CC1
InChIKey: KCUUMDVFLGEHGG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.6, ALogP 5.92, HBA 3, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)no1
InChIKey: LQDSPOUZGCEGTF-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.46, ALogP 3.58, HBA 6, HBD 1, PSA 71.62, QED 0.68
Compound (SMILES): COc1cc(OC)cc(/C(=N\NC(N)=S)c2cc(Br)cc(Br)c2)c1
InChIKey: WEMAYPWYCKKXGC-HKWRFOASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by fluorometric method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 473.19, ALogP 3.81, HBA 4, HBD 2, PSA 68.87, QED 0.39
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(Cl)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: VLVYSVPEIDIMGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 636.87, ALogP 4.38, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)C(F)F)c2c1
InChIKey: XZEYGNFLOALHLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.31, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WMJHSRKPVWJMCZ-IXQSKEPISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 949.17, ALogP -1.4, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIKey: KQAJYDGVGGEVQF-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.3, ALogP 5.37, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H](C)CC[C@@H]2C1(C)C
InChIKey: UBDDIWHAKYWSGD-ORGMBHIXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.64, ALogP 7.93, HBA 4, HBD 0, PSA 48.42, QED 0.41