lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: LAHYYLXFCBPDDW-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 395.43, ALogP 4.48, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2ncccn2)c1
InChIKey: HKFMFNDRXJZJBV-VMPITWQZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 243.22, ALogP 2.52, HBA 5, HBD 0, PSA 78.15, QED 0.61
Compound (SMILES): Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1
InChIKey: DKCQZXASVNYNLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length unphosphorylated HPK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.45, ALogP 2.4, HBA 7, HBD 2, PSA 105.04, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: CUEHDGXRMAWGBL-NSONYEDRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1209.3
Compound (SMILES): O=S1(=O)CC=Cc2cc(I)ccc2O1
InChIKey: CFQZPGAFUFFJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.12, ALogP 2.03, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2ccccc21
InChIKey: UZBPCVPOPGJNCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(Nc1ccn(-c2ccc(F)nc2)n1)C1(c2ccccc2F)CC1
InChIKey: ZSBQCAFIVMPZNI-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIKey: VUUCDNZACXXJSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.5, ALogP 3.73, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1
InChIKey: PMXJKTZZNXKQDL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 566.01, ALogP 4.57, HBA 7, HBD 0, PSA 90.09, QED 0.25
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NCC3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of rat muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): O=C1CCC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)C1
InChIKey: GWTRNSRSBPFARD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 605.54, ALogP 6.75, HBA 7, HBD 2, PSA 106.62, QED 0.22
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KRTFGRDXCFYARD-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.62, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: DLTUKHNOWLHZDN-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.32, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIKey: GUALUQRNPAZLGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 478.52, ALogP 4.76, HBA 5, HBD 2, PSA 104.58, QED 0.32
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: NVUXINMOHSPWBH-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 558.62, ALogP 4.78, HBA 9, HBD 3, PSA 141.87, QED 0.14
Compound (SMILES): COc1cccc(F)c1-c1cc2c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: CYGUDLQPXJIGIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 460.51, ALogP 3.78, HBA 6, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: DJHHJFCJDPLIQB-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 240.27, ALogP 2.71, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: OXXJZVWLYGJXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 360.35, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.78
Compound (SMILES): O=C1CCCc2ccc(OCc3ccccc3)cc21
InChIKey: WGTDBZGNCWHCCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 252.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: QDUSLGQAINYUBF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.33, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(F)cc2)Nc2cc(Cl)ccc21
InChIKey: UYYGNDYVNFGMKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.78, ALogP 2.74, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2c(F)cccc2F)CC1
InChIKey: NRAPSBFDPCDWGT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1cccc(C(=O)c2ccc3ccc(C(=O)O)ccc2-3)c1
InChIKey: MXDZTPJJLZSDRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 306.32, ALogP 3.73, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): CCN(CC)Cc1cccc(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: RAYWEWGGWSDWQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 48850 nM (pChEMBL 4.309999942779541)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-MVWVFHAYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIKey: DUIINUJREDBKAK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 428.08
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccc3ccccc3c2)CCCC1C(Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: FKZKDBHVVBSHPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 560.74, ALogP 9.98, HBA 3, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: LYUFCYKQDHPIFQ-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.17
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4ccccc43)[C@H](C)C2)cn1
InChIKey: OLVSYMSHMPDLDC-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2nccn2C)cc1Nc1nc(-c2cn(C)c3ccccc23)c2cccnc2n1
InChIKey: WWMAJBYMLHNJRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 604.72, ALogP 4.92, HBA 11, HBD 2, PSA 118.26, QED 0.22
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DELCPNBKVBHNSN-FKYWRXLASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2384.75
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4ccccc34)CC2)nc2ccccn12
InChIKey: XNSZWIKNBVYPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.57, ALogP 4.03, HBA 6, HBD 0, PSA 45.78, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
InChIKey: YRVUYLOYGWBKJC-ZXSGVSCISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 635.71, ALogP 3.07, HBA 7, HBD 3, PSA 137.57, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
InChIKey: WROAXSSJZFFCSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 335.39, ALogP 4.02, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: CDSXXBVEPLHKET-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.49, ALogP 6.05, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: LDYBUACKYNEFHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.36, ALogP 1.93, HBA 8, HBD 1, PSA 106.7, QED 0.82
Compound (SMILES): O=C(Nc1cccc(F)n1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: FDKSPVHSJQFXNH-LHNNODEJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.37, ALogP 2.77, HBA 5, HBD 1, PSA 76.47, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: XPJQKBTVIBTOLP-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.9, ALogP 3.31, HBA 4, HBD 2, PSA 64.93, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZXGREOKNJDVFSX-QBOWUWCZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 974.17, ALogP -0.13, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: QQVALRJNVXUNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.47, ALogP 4.34, HBA 6, HBD 1, PSA 95.05, QED 0.28
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IWVSKFZVAMESTL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-FOGVGNAISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIKey: ORAHSLZARVMGAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.54, ALogP 3.31, HBA 6, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2c1=O
InChIKey: UXJREYBOUNOYFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.51, ALogP 6.26, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QNPFTWIZSKVYAK-OITLVIEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 715.81, ALogP -0.48, HBA 9, HBD 8, PSA 246.28, QED 0.1
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: CJMBUICQFXORMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 638.24, ALogP 5.23, HBA 10, HBD 1, PSA 95.83, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC(=O)NO
InChIKey: NWHRMDIXMQBLHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.64, ALogP 5.8, HBA 6, HBD 3, PSA 89.05, QED 0.14
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1
InChIKey: DIPUHFMEXYWVPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.91, ALogP 2.56, HBA 6, HBD 1, PSA 87.95, QED 0.48
Compound (SMILES): O=c1[nH]cc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIKey: XVKKLPBDAXHFGP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.73, ALogP 2.01, HBA 3, HBD 2, PSA 65.72, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cn2)C[C@H](C)N1
InChIKey: MUDSTASCLPLIBL-IYBDPMFKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo D473H mutant (unknown origin) expressed in mouse C3H 10T1/2 cells cotransfected with Gli reporter gene assessed as Gli luciferase activity by dual luciferase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.41, ALogP 5.08, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1Cl
InChIKey: UKBBVTHWEXMNFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 554.44, ALogP 5.58, HBA 10, HBD 2, PSA 106.55, QED 0.29
Compound (SMILES): CCNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl
InChIKey: ZNUSABOZHDKQTJ-KPZWWZAWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.96, ALogP 2.83, HBA 8, HBD 3, PSA 117.87, QED 0.56
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)nc1
InChIKey: XHLJXXYXMXBPCH-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by Whole-cell patch clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.41, HBA 7, HBD 0, PSA 65.3, QED 0.82
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12
InChIKey: HWMPBLQDVHMEKV-SNVBAGLBSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: QMPBBNUOBOFBFS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MOCAc-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by addition of substrate measured after 10 mins by measuring amount of MOCAc formed by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.89, ALogP 1.75, HBA 10, HBD 1, PSA 120.68, QED 0.35
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCC2)cc1
InChIKey: HTYAUVPWXCEUDN-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.42, ALogP 3.05, HBA 3, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
InChIKey: SSTIMZHRJKXPQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 625.05, ALogP 5.48, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
InChIKey: SIVPOEPNFMZRLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: High ATP Kinase Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into either a black low volume 384 well microtiter plate or a black 1536 well microtiter plate (both Greiner Bio-One, Frickenhausen, Germany), 2 μL of a solution of TBK1 in aqueous assay buffer [50 mM HEPES pH 7.0, 10 mM MgCl2, 1.0 mM dithiothreitol, 0.05% (w/v) bovine serum albumine, 0.01% (v/v) Nonidet-P40 (Sigma), protease inhibitor mixture (Complete w/o EDTA from Roche, 1 tablet per 5 mL)] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μL of a solution of adenosine-tri-phosphate (ATP, 1.67 mM=>final conc. in the 5 μL assay volume is 1 mM) and substrate (1.67 μM=>final conc. in the 5 μL assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 30 min at 22° C. The concentration of TBK1 was adjusted depending of the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical concentrations were in the range of 0.002-0.004 pg/mL. The reaction was stopped by the addition of 3 μL of a solution of TR-FRET detection reagents (0.33 μM streptavidine-XL665 [Cisbio Bioassays, Codolet, France], 2.5 nM anti-phosho-Serine antibody [Merck Millipore, STK antibody, cat. #35-002] and 1.25 nM LANCE EU-W1024 labeled anti-mouse IgG antibody [Perkin-Elmer, product no. AD0077]) in an aqueous EDTA-solution (167 mM EDTA, 0.13% (w/v) bovine serum albumin in 100 mM HEPES/NaOH pH 7.5).The resulting mixture was incubated 1 h at 22° C. to allow the formation of complex between the phosphorylated biotinylated peptide and the detection reagents.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.49, ALogP 5.24, HBA 7, HBD 3, PSA 100.99, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1
InChIKey: FPIFZCNDELXVOF-CMDGGOBGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.25, ALogP 2.9, HBA 4, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIKey: ORCDRDYWPJRKDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as apparent dissociation constant at 44 degreeC by isothermal titration calorimetry
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.29, ALogP 1.99, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: DTVNAEHYBVIKTD-BHGWPJFGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His6-FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(acetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 570.43, ALogP 6.21, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1
InChIKey: HIBLJTJFHVLUBG-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline level using kynuramine as a substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: MYYKSFBZFHETDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: JZODIZVZXTYVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 59.07 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.62
Compound (SMILES): CC1(C)CN(c2ncnc3sc(C(=O)NCC4CCNCC4)nc23)c2ccccc21
InChIKey: NQKUBPWGXDRNCR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of phosphorylation of eIF4E (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 422.56, ALogP 3.25, HBA 7, HBD 2, PSA 83.04, QED 0.67
Compound (SMILES): Clc1ccnc(-n2ccc3ncccc32)n1
InChIKey: QPNVVUPSBGLECA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 5 uM by ADP-Glo kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.66, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccccc3)cc2)c1
InChIKey: JSWVYHFTVIMFIX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.45, ALogP 4.06, HBA 3, HBD 2, PSA 88.84, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H]2CCOc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: KYVBBJIEKCCZTM-OLZOCXBDSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of p90RSK phosphorylation in human PC-9 cells measured for 2 hrs by immunofluorescence assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.91, ALogP 4.31, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: LNQBRNWRXOUUPQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 871.18, ALogP 9.71, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KIAKJNRDKPGTQR-OAGGEKHMSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues) expressed in baculovirus assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 1 hrs by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 465.56, ALogP 1.88, HBA 9, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCN(CC)CC1
InChIKey: TZFDDLITXPIGMJ-OHUMZHCVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 531.01, ALogP 2.05, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1F
InChIKey: ZGVHOERMFFOQEE-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Determination of the IC50 for KLK1: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.94, ALogP 3.41, HBA 7, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): CCOC(=O)CCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: DKVLUPHCHVGISN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.62, ALogP 4.63, HBA 6, HBD 0, PSA 62.32, QED 0.51
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: GZBTUUGHMVQMEI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.82, HBA 3, HBD 2, PSA 46.06, QED 0.69
Compound (SMILES): Cc1nccc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: SPVPBNOTYMSIKC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: LAGWYIRRSPYNAO-SANMLTNESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 678.16, ALogP 6.82, HBA 7, HBD 3, PSA 103.66, QED 0.2
Compound (SMILES): COc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: YIBSESZNXRQSJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 4.02, HBA 7, HBD 3, PSA 105.07, QED 0.48
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: MANWEVRFIKXCME-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1
InChIKey: ITLJOJDZTQMFQG-SBFWRKJZSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1
InChIKey: NZIQNLGMMJGSQU-MUGAAPJKSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 610.69, ALogP 4.56, HBA 10, HBD 1, PSA 135.42, QED 0.22
Compound (SMILES): COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: QNIRZGVLRPNLDU-VHFSOBRXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 assessed as reduction in decatenation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HBAMLGUTBGRDRD-QNRMUOFQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to NLuc-tagged human H3R expressed in HEK293T cell homogenates using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1270.28
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: CTOQMWLUEPHDQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 34640 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3OC3CCCC3)c21
InChIKey: GQPLXSNGJYAHSH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.38, ALogP 4.17, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(/C=C/C1CCN(CCc2ccccc2)CC1)NO
InChIKey: LPMFCCCECUVGJJ-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 274.36, ALogP 2, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: PFKCWNWNAUYJJJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
InChIKey: QGUDJRLYHSLQDK-JNJOEZQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-Lys(Dnp)-Arg-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 3036.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: MHEIRLJCOUCXJB-OLQDDANTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 529, ALogP 1.8, HBA 10, HBD 3, PSA 121.31, QED 0.46
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: LZMOYLKSFNWJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 806.63, ALogP 5.13, HBA 9, HBD 9, PSA 268.81, QED 0.08