lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)c1
InChIKey: PLLXPGDJMOZWRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: ZTZVJBTUHDHTQA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.79, ALogP 2.17, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): CC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C
InChIKey: JXVXKOPUJQFJEO-IBUDROQVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.53, ALogP 3.53, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: MHPULKQGFRPBIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 105.02 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.97, ALogP 5.15, HBA 7, HBD 2, PSA 84.21, QED 0.31
Compound (SMILES): c1csc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)c1
InChIKey: VTOYMPNIOUQFPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 493.6, ALogP 5.42, HBA 7, HBD 3, PSA 104.4, QED 0.3
Compound (SMILES): COc1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: QQJKCGXOHWHBQV-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of human GRK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1
InChIKey: OIZGGNJJLMUGKL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic receptor M2 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1cccc2c1CCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: QCDJQYMNCGDGFE-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 549.7, ALogP 6.25, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl
InChIKey: JQJVEYSPMJFZDV-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 523.81, ALogP 6.22, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cl.Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: NMUNRTCTDLORDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 850.84 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CC(C)[C@@H](Nc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
InChIKey: QRTOZRNSWLTZJK-XRPRFISDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.35, ALogP 1.55, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
InChIKey: SOYAUDFJKAKURL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: FHVGARABDBINAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.67, ALogP 5.13, HBA 6, HBD 4, PSA 128.45, QED 0.19
Compound (SMILES): Cc1ccccc1-c1ccc(/N=N\c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: OHQAGSOPRWRIQH-QPLCGJKRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.49, ALogP 5.97, HBA 5, HBD 1, PSA 70.89, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: XOXUEBSSMXLBTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.57, ALogP 4.05, HBA 8, HBD 1, PSA 123.85, QED 0.55
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
InChIKey: NWQNYXANZPCQKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 293.73, ALogP 3.09, HBA 4, HBD 0, PSA 56.26, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CTNIFFYPJZERGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PKLZNHMQTKAYEP-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 481.56, ALogP 4.34, HBA 6, HBD 2, PSA 113.82, QED 0.42
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3n2)c1
InChIKey: NTRIZJARXYJOLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: YCZWURFQDCDNKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.3, HBA 5, HBD 0, PSA 45.25, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C12CC(C1)C2
InChIKey: ICHOXUPNGQKPQR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 449.53, ALogP 2.93, HBA 7, HBD 2, PSA 78.32, QED 0.62
Compound (SMILES): CC(=O)Nc1nn2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)nc2c1-c1cnn(C)c1
InChIKey: MMBUORMVFSLTCE-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 3.82, HBA 7, HBD 1, PSA 97.42, QED 0.48
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)cc1
InChIKey: HZBJZVMDTJBVGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.52, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: WIDNAJNXDPHROL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human His-tagged tyrosinase CD expressed in HEK293 cells assessed as inhibition of melanin production using L-DOPA as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.33, ALogP 2.82, HBA 5, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(C(=O)N(C)C)cc1
InChIKey: AGZHJVCAVPPWCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 4.17, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): CC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIKey: VQQAPSWEZIPTFV-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 430.5, ALogP 4.86, HBA 5, HBD 1, PSA 65.77, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: UPRMDTQPHNTARK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 485.83, ALogP 5.47, HBA 7, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC[C@H](C)c2ccccc2)CC1
InChIKey: POEKRJYEMCDIMO-SPYAMJAOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate measured up to 20 mins by UHPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.96, ALogP 2.17, HBA 7, HBD 7, PSA 186.79, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1
InChIKey: RCFOQSIDWYMLMP-YRNVUSSQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 21590 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.32, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ncc1Cl
InChIKey: KHFZOBVPJLNOME-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.05, ALogP 4.85, HBA 8, HBD 4, PSA 127.93, QED 0.26
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)ccc2c1
InChIKey: OBPBNYWSAYFJIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.9, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CC6CC(C5)O6)c4)cc23)cn1
InChIKey: OLMDVYFVQFYWFE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 4.03, HBA 7, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
InChIKey: IKXPIHFAECWCDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 522.65, ALogP 5.83, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1
InChIKey: IGFLAGHWOMULLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.64, ALogP 7.19, HBA 5, HBD 3, PSA 82.28, QED 0.21
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: MSTRIVKUGGVLGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.53, ALogP 5.96, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CC5CC(C4)O5)c3)cc12
InChIKey: SZBCOWYOKDHMCB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.48, ALogP 3.25, HBA 6, HBD 2, PSA 96.03, QED 0.51
Compound (SMILES): CCC(c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: JCOMZGDVMZZLPW-NTPOMRHGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.96, ALogP 6.9, HBA 3, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: PPMFNADUOOVZPG-QUGAMOGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 501.6, ALogP 5.02, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCN(c3cccc(-c4ccccc4)n3)CC2)cc1
InChIKey: AVSIXCCTQMDZPL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.52, ALogP 5.03, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: UYIUPEDAACQJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 403.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.52, ALogP 0.78, HBA 6, HBD 2, PSA 104.97, QED 0.69
Compound (SMILES): c1ccc(OCc2cc(OCCNC3CCC3)no2)cc1
InChIKey: BGNLRKAAEJHUCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from dopamine transporter (unknown origin) by liquid scintillation counting method
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 288.35, ALogP 2.77, HBA 5, HBD 1, PSA 56.52, QED 0.76
Compound (SMILES): Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O
InChIKey: XJPFLUQFOAAHFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.5, ALogP 4.47, HBA 6, HBD 0, PSA 60.5, QED 0.42
Compound (SMILES): c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)cc23)ccn1
InChIKey: JQUMSRDVDNOWDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.61, ALogP 5.91, HBA 6, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)ccc12
InChIKey: UJDNEVXCAKHSDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 522.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1S(N)(=O)=O
InChIKey: RVLJIVHDJUPRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: IUAXUAZRNPUMBD-DUXPYHPUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: GEYOUWOYXCLTLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 321.38, ALogP 2.77, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): NCc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
InChIKey: ZFAJPOLKQKSTMN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.86, ALogP 4.35, HBA 3, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ATRAHZJHRAFDIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 925.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.49, ALogP 1.21, HBA 5, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: YLKLADCUHQUIFY-LGVFNWMJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.57, ALogP 7.13, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: XDMSQVUSXYEOFO-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.87, ALogP 7, HBA 3, HBD 2, PSA 79.29, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(Br)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LLRKMNOCVRAHTH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: DHXTWICBRMULOC-KXELVBGISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of CD73 in mouse CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 563.83, ALogP 1.61, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: JEPHRUBKXWKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.43, ALogP 3.79, HBA 6, HBD 2, PSA 102.73, QED 0.49
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
InChIKey: FXOVKEUUTXBOJZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 299.76, ALogP 3.75, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: STEXUOBWQLSVBF-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.37, ALogP 1.95, HBA 4, HBD 1, PSA 60.83, QED 0.7
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccccc3)n3nccc3n2)C1
InChIKey: JLPNTVBGBGSUNS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.42, ALogP 2.27, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): Cl.O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FKMVYPCBLWYNAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000274bCl DRD3
Measurement: Ki = 884.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(F)cccn2c1=O
InChIKey: AXNKUCHUGAZVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.56, ALogP 4.53, HBA 6, HBD 3, PSA 122.59, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnccn3)cc12
InChIKey: AFLYUGMSKMJLMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl
InChIKey: YGSIMJKEUKTDFX-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R stably expressed in HEK293 cells assessed as inhibition of UTP-induced IP3 accumulation preincubated with compound for 30 mins followed by UTP addition by ELISA
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1ccnc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c1
InChIKey: ALWCYQQMICBVDQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.1, HBA 7, HBD 2, PSA 84.37, QED 0.77
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCNCC2)cc1)c1ccccc1
InChIKey: ASRUDRRSDDQRHE-RXQWRGDBSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.56, ALogP 5.59, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2
InChIKey: QUICABMRXTUSBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.32, ALogP 4, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: QRRFNECOYNWYLD-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulator activity at GAL4-fused human PPARgamma LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 6.36, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CN)C1=O
InChIKey: OYZSBZSOEVDVQW-BUXPKPHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 949.13, ALogP -1.19, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: JFDASADTBFBMEF-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.54, ALogP 3.42, HBA 4, HBD 2, PSA 99.06, QED 0.55
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
InChIKey: ZTQDHDMZXGLFHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2
InChIKey: DYBWPBGEFFIVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 280.38, ALogP 2.69, HBA 4, HBD 1, PSA 53.64, QED 0.92
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: MROYQSNDBHFVIZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.21, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: NZVFNFWVRSOYCM-IMKBVMFZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S immunoproteasome beta 1 caspase-like activity in human H226 cell using Z-nLPnLD-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 709.84, ALogP 5.48, HBA 7, HBD 5, PSA 175.56, QED 0.07
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3)ccc12
InChIKey: QXUCCPZPSBZBCN-JXMROGBWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 513.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.33, ALogP 3.75, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)cn1
InChIKey: GIHJYTJDXMDKNU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 435.49, ALogP 2.49, HBA 7, HBD 3, PSA 125.13, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.Cl
InChIKey: YJZGDOPAALDWAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 1.83, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: DYFLSCLFNKJKOS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.76, ALogP 2.17, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1
InChIKey: NJQURMFJVYUYIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccccc4-c4ccccc4)c3n2)cn1
InChIKey: QSBNKGGRYOLZND-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity On-target Cellular interaction (MTT assay (cellular toxicity in MCF-7, MCF-10a and MDA-MB-231 cells, 24h)) EUB0000009b CLK4
Measurement: EC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 351.41, ALogP 5.56, HBA 4, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: PKZQKRHFNDZRHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 412.23, ALogP 3.28, HBA 7, HBD 3, PSA 125.9, QED 0.57
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cc(C)ccn3c2=O)cc1
InChIKey: OJZBZKACERBQNC-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
InChIKey: PBSVFESALQWDIE-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using benzylamine as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 701.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.51, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: JIIPBCFIUGBDHZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARg (unknown origin) by SPR assay
Measurement: Kd = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1
InChIKey: AVEAZGQQVAVKTJ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.41, ALogP 2.36, HBA 6, HBD 2, PSA 80.43, QED 0.65
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1
InChIKey: MGCPJSMHKDVTGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.41, ALogP 2.22, HBA 7, HBD 2, PSA 120.09, QED 0.66
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1
InChIKey: RQJAFZHCCAXZFT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.45, ALogP 2.31, HBA 6, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1
InChIKey: JOFZICSYCUPGPF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.47, ALogP 1.77, HBA 8, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: KVPZVYMQZPGMBN-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.55, ALogP 3.24, HBA 7, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): COc1cc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc(OC)c1OC
InChIKey: OFIBSBAGSQHBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1
InChIKey: WTWOOTOUPJQVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 200.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.28, ALogP 3.34, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: ODKMGQLTBYKABQ-LFIBNONCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.19, ALogP 2.44, HBA 4, HBD 3, PSA 81.92, QED 0.32
Compound (SMILES): C=C(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: UQRGNUXIYRRBER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 301.35, ALogP 4.92, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: PPNWXGKAFUBYFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 313.01 nM (pChEMBL 6.5)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CCCc2ccc(Cl)c(Cl)c2)n1
InChIKey: DPUGQHXSZXEHQR-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.36, ALogP 4.11, HBA 5, HBD 1, PSA 86.09, QED 0.64
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIKey: AYBGHIHUAGXZAY-FYSMJZIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation for 3 hrs by FACS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.53, ALogP 2.22, HBA 10, HBD 2, PSA 132.63, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1
InChIKey: LCLUMQWYCHVNMN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc5ccccc45)C3)C2)s1
InChIKey: FUYGWQMTUVYXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.57, ALogP 4.06, HBA 6, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIKey: MJIALGDLOLWBRQ-MRVPVSSYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57