lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)CNO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: PHBUZSRHEMGYBM-OPAMFIHVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 480.57, ALogP 1.8, HBA 9, HBD 3, PSA 125.37, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cc2)CC1
InChIKey: UMPGONJBPWXYOA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 3.42, HBA 7, HBD 1, PSA 73.83, QED 0.79
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cccc(CO)c4)CC3)C2)C1
InChIKey: SKTWJAAIKABPPB-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 3.51, HBA 6, HBD 1, PSA 69.14, QED 0.72
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O
InChIKey: LQFDZSAIEZXLBD-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.51, ALogP 4.37, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CDVGNZQIWAQPIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 58010 nM (pChEMBL 4.239999771118164)
Descriptors: MW 457.58, ALogP 6.74, HBA 2, HBD 3, PSA 70.23, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: JBXABZFLXOLDCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): CCCCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: RKUOWBKABANAGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.32, ALogP 1.22, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): O=c1oc2ccccc2n1C1CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: HLUMANKIQLSHFB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.47, ALogP 3.98, HBA 5, HBD 0, PSA 47.61, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: IHEYGBCKGWCJFS-YFZORBKLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.65, ALogP 5.77, HBA 3, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CCC(F)(F)C(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: BFEFMGWNNIZYIF-MIHMCVIASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(-c4nccs4)cc3)c2-c2ccccc2)cc1
InChIKey: PYNVLLIRGQPWQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.61, ALogP 4.95, HBA 7, HBD 3, PSA 132, QED 0.29
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: LLXJYUIZLAWRAS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.53, ALogP 6.35, HBA 6, HBD 1, PSA 85.03, QED 0.35
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCCCC1
InChIKey: ROXVAWQKOHHDRJ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.2, ALogP 5.34, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2cnn(C)c2)cnc1N)C(=O)OCc1ccccc1
InChIKey: DZYPSNOZEINPLB-IBGZPJMESA-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 residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.47, ALogP 2.56, HBA 7, HBD 2, PSA 112.13, QED 0.58
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(Cl)cc1Cl
InChIKey: AVUVZGGRTLHTNK-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 346.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 622.51, ALogP 5.67, HBA 9, HBD 1, PSA 115.77, QED 0.21
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CCCC2)nn1C
InChIKey: QHGHVVQISDFQIO-QGZVFWFLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 491.62, ALogP 5.31, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3cc[nH]c(=O)n3)c2C1
InChIKey: QDWDVHCERBBLJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 3.26, HBA 7, HBD 1, PSA 106, QED 0.35
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2N1
InChIKey: NRFBMOTXWSHNOV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 409.87, ALogP 4.17, HBA 3, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(Cc3ccnc4ccccc34)c2=O)cccc1C(F)(F)F
InChIKey: VCHIGGCJUACUNI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.42, ALogP 3.68, HBA 6, HBD 1, PSA 94.19, QED 0.48
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)c1C
InChIKey: BWCVBYBELCMIIG-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)Nc3ccccc3N)c1)S2
InChIKey: FLZBMCQGNUKPJT-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3n2CCC3)cc1
InChIKey: DMYBNMDWDFVNQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 5.49, HBA 5, HBD 2, PSA 99.24, QED 0.34
Compound (SMILES): CC#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2n1C
InChIKey: LXKDWERIJGQSHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.59, ALogP 5.22, HBA 8, HBD 1, PSA 113.22, QED 0.31
Compound (SMILES): Cc1c(N)cccc1-c1cn(Cc2ccc(C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: ZKRKGAGTPZTDTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.45, ALogP 4.24, HBA 5, HBD 3, PSA 104.07, QED 0.27
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: WOAZQVRBSBTOAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 991.3 nM (pChEMBL 6)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)c1
InChIKey: WXTYMQMWFQDDJB-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 assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.36, ALogP 3.38, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): Fc1ccc(F)c(CN(CCCCCCCCNc2ccnc3cc(Cl)ccc23)c2cc(F)ccc2F)c1
InChIKey: HNXPPODGHVPFCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.04, ALogP 8.9, HBA 3, HBD 1, PSA 28.16, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1
InChIKey: RVJNDIWPYMJYSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.58, ALogP 5.43, HBA 7, HBD 3, PSA 123.64, QED 0.24
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@@H](c3nnn[nH]3)O[C@@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: SYXYJCQSFQDSTC-YZSRSAEDSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to recombinant human E-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 858.85, ALogP 0.46, HBA 20, HBD 5, PSA 286.73, QED 0.1
Compound (SMILES): FC1(F)CC2(CCN(Cc3ccc(Cn4nnc5c(Sc6nc7ccccc7o6)ncnc54)cc3)CC2)C1
InChIKey: PMLSLKNTUXUOMQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 533.61, ALogP 5.57, HBA 9, HBD 0, PSA 85.76, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BVWXHQKZYHUFNA-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 593.11, ALogP 6.01, HBA 9, HBD 1, PSA 102.85, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: VJLBINVSPXOBRS-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 substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 570.69, ALogP 7.13, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccc(C)o1)CO2
InChIKey: NDYSTYVXAJRDEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.85, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): OC1CCN(C(=S)SSC(=S)N2CCC(O)CC2)CC1
InChIKey: RCFVRNOIEOWNPQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.57, ALogP 1.85, HBA 6, HBD 2, PSA 46.94, QED 0.51
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)C
InChIKey: RHTOVKCGZYPVDF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 375.41, ALogP 3.5, HBA 4, HBD 3, PSA 100.45, QED 0.44
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1CCCN1C(=O)c1cncc2ccccc12
InChIKey: GXPQYYAGECLWNZ-DHIUTWEWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin)
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 479.02, ALogP 4.17, HBA 4, HBD 1, PSA 65.54, QED 0.53
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: JMDYNHAKHKPDHH-PLRJNAJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.58, ALogP 5.25, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LSEIKNXGXBGTBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 400.45, ALogP 4.13, HBA 3, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c(Cl)c1
InChIKey: SDGDWPHHSOAXFF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 521.98, ALogP 5.31, HBA 5, HBD 2, PSA 104.81, QED 0.35
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 15 mins and measured after 60 mins by by Z-LYTE screening
Measurement: IC50 = 3577 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: LSPBXQNSJVZPJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(Cl)s4)cc13)CCCC2
InChIKey: IZKHAXNJVMQZEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.84, ALogP 5.08, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LOPMFFNRMXJMAE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 536.61, ALogP 3.81, HBA 9, HBD 2, PSA 110.73, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: QPNTUOMBTJJQFX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 489.53, ALogP 5.1, HBA 4, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: FAYSHZVDWADZMD-NRFANRHFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.71, ALogP 3.97, HBA 9, HBD 2, PSA 123.05, QED 0.3
Compound (SMILES): CC(O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)n1
InChIKey: HXHMZCKTHIDEJW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated with compound for 3 mins in presence of ATXII followed by incubation under ventricular condition at sinus rate at 1 Hz with -100 mV holding potential for 25 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.86, ALogP 1.97, HBA 9, HBD 2, PSA 146.11, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(OC)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RKSRGURJDCESTA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 669.67, ALogP 2.32, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC#N)CC2
InChIKey: LWOBQJUOSOZZLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 458.52, ALogP 3.08, HBA 8, HBD 1, PSA 119.29, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)cc(C)c2)n1
InChIKey: HYGYZJMVPQZEIX-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-LBPRGKRZSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 877.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=c1c(NCCc2ccc(F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: AZSYYTPNZDDRSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=S1(c2ccc(C(F)(F)F)cc2)=N[Se]c2cc(C(F)(F)F)ccc21
InChIKey: RONOCJQZNCZIRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.23
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C2CCN(C)CC2)c1
InChIKey: XWCHKZCLCJMANA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 563.69, ALogP 3.74, HBA 12, HBD 1, PSA 132.95, QED 0.32
Compound (SMILES): CC(=O)N/N=C1\CN(Cc2cnc(N)c(Cl)c2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccccc1Br
InChIKey: MRYQDEOSGPYUGH-HDIKABABSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.86, ALogP 3.13, HBA 6, HBD 2, PSA 124.23, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZIXUCMMVCUBJI-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.43, ALogP 4.7, HBA 5, HBD 2, PSA 101.62, QED 0.28
Compound (SMILES): Cn1cc(CCn2c(CO)nc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: CVEVCRRJLKRRFJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 387.45, ALogP 2.29, HBA 8, HBD 1, PSA 97.48, QED 0.55
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1)c1ccccc1
InChIKey: SNFQSLFMEQNCCC-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Binding affinity to ALKBH2 (56 to 261 residues)(unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.43, ALogP 3.48, HBA 5, HBD 2, PSA 97.11, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCC(C)C2)n1
InChIKey: RYULYEYEPMQESN-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): Cc1nsc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: DMGQXFWNTFQOPZ-WHIWCKBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.71, ALogP 6.23, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(=O)N2CCCCC2)CC1
InChIKey: RTWXBAHIEKWCPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 1143.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 357.5, ALogP 2.91, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cnn(C5CCNCC5)c4)c3)c2)c1C.Cl
InChIKey: JLGOOAWUPZMRGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.59, ALogP 4.51, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)n[nH]c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: XINZTXAGMTYFPL-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497, ALogP 4.97, HBA 6, HBD 3, PSA 120.83, QED 0.36
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC2(CN(C)C)COC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AMRHVLAZEHSNAB-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 625.71, ALogP 4.3, HBA 11, HBD 2, PSA 135.77, QED 0.26
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCOC3)c2)c1)Nc1cccc2ccccc12
InChIKey: UVRSNNJDYXGXEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 455.52, ALogP 4.44, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QUHGBVXIBSTRTC-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 4.3, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N([C@H](C)c2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: BAZGDIOJCKGDHH-RHDWJPPYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using FITC-casein as substrate assessed as substrate hydrolysis preincubated for 60 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 532.61, ALogP 5.07, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): O=C(Nc1cnn(-c2ccncc2)c1)Nc1cccc2ccccc12
InChIKey: ABQBYQVWIPMFHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])c2ccccc2c1
InChIKey: JLEXTNHKFNVKNS-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 229.24, ALogP 3.1, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): O=C1C[C@H](c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2[nH]cnc2c1
InChIKey: GURVAWDLVHIGNH-MRXNPFEDSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPTCL (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 393.34, ALogP 4.35, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): O=C(c1cnc(N2CCOCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: JOIOCZHXGSEZHF-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 279.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.45, ALogP 1.62, HBA 6, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1cccnc1
InChIKey: IMQHQARXDJNGSR-WWUHRCHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 497.64, ALogP 4.6, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(Cc1cc(C(=O)O)c(C)o1)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: TYAIOCWIALECKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.5, ALogP 4.06, HBA 7, HBD 2, PSA 139.65, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C(C)C
InChIKey: RBQDZIRGRMWJLF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 2.7, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): Fc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: LHGJYFZOZCFDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 450.52, ALogP 4.89, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(F)(F)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: YVWHMUHPCLYYMM-LQJZCPKCSA-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 residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 644.77, ALogP 5.4, HBA 8, HBD 3, PSA 118.53, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: BKEQSWHWXKWGNU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 316.4, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@@H](n2cc(CO)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: USHVMQHSMYNDIG-GAOQVRBLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at V1A receptor (unknown origin) by calcium signal assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 628.76, ALogP 3.13, HBA 10, HBD 3, PSA 136.68, QED 0.28
Compound (SMILES): COc1cccc2c(NC3CC(NS(N)(=O)=O)C3)c(C#N)cnc12
InChIKey: MRVUYVMTYCGRJI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 347.4, ALogP 0.85, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCC(N(C)C)C1
InChIKey: BBVUWBCGPPLQOG-LAVGQFJYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.27
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1cccs1
InChIKey: KXMQTBIMJATNGG-GRSRPBPQSA-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 using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.32, ALogP 4.34, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): C=CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: GUNVTKUTIKJDSF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.56, ALogP 2.39, HBA 8, HBD 2, PSA 122.37, QED 0.49
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: NLJZRFBMZSIDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey CV-1 cells using fluorescein-PGC1alpha coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): COCc1nc(-c2cnn(C)c2)c(-c2ccc(C#N)cc2)n1CCc1cnn(C)c1
InChIKey: CMNDGONCJXQNMK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 2.94, HBA 8, HBD 0, PSA 86.48, QED 0.48
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccnnc1
InChIKey: CCUZHWUGKNMJAP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): O=C(NO)C(CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: OVBNRNWAAOTGNL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.43, ALogP 2.58, HBA 3, HBD 4, PSA 94.22, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: QRKGHLGPSLBFOM-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 347.42, ALogP 3.17, HBA 7, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccccc2F)C1
InChIKey: FXPFXZKIMKDOPZ-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)N(Cc2ccc(N)c(Cl)c2)C/C1=N\NC(C)=O
InChIKey: MLVUMYONUBIJOJ-HUXMSJMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.07, ALogP 3.7, HBA 6, HBD 2, PSA 111.34, QED 0.32
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)Nc1cccc2ccccc12
InChIKey: JDBONLMNMKAWEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.38, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): CCc1cc(Nc2ccc(OC)cc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: RCCNBOZWUQVXMO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 233.34 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): O=C1C[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: ABDFAWYGKOYGDV-SJLPKXTDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.45, ALogP 3.29, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCNC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: SZMOSYXIWJGCCC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): Cc1cnn(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)c1
InChIKey: OQCSWSGXMYEUCM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.47, ALogP 3.41, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: PTUJXNHLKIRYSS-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 496.61, ALogP 4.72, HBA 4, HBD 2, PSA 91.4, QED 0.45