lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIKey: DUIINUJREDBKAK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 560.74, ALogP 9.98, HBA 3, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CCCC3)C2)=C1Cl
InChIKey: NMYSTDVPIGPHGZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.88, ALogP 3.53, HBA 6, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)n1C)C(=O)CCCOc1ccccc1
InChIKey: BNQIQYZIXCJFTH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.43, ALogP 2.75, HBA 5, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: LYUFCYKQDHPIFQ-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i 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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 348.17
Compound (SMILES): CCNc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
InChIKey: XQIPDZBHPUDOTG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.91, ALogP 5.02, HBA 6, HBD 1, PSA 64.74, QED 0.44
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: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: ISPSRVFVQHUHDF-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.67, ALogP 6.19, HBA 6, HBD 1, PSA 61.36, QED 0.36
Compound (SMILES): O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc2ccccc12
InChIKey: OCADUBNQOZHYJY-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.88, ALogP 6.17, HBA 3, HBD 2, PSA 66.4, QED 0.42
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 wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.72, ALogP 4.92, HBA 11, HBD 2, PSA 118.26, QED 0.22
Compound (SMILES): Cc1ccc(C)c(C2NC(=O)c3c(Cl)cccc3N2)c1
InChIKey: ACSIKXIGGISTLO-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.76, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.84
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 2384.75
Compound (SMILES): O=C(NCc1ccncc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: IWWASBWXIMPLAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 34750 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.83, ALogP 3.36, HBA 5, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3cnc(C)c3)cc3cc[nH]c23)CC1
InChIKey: LJOOHRDOZNVFFG-UAPYVXQJSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 396.49, ALogP 3.37, HBA 5, HBD 2, PSA 81.17, QED 0.6
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1N1CCOCC1
InChIKey: VEMKXLKXBFHADY-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.34, ALogP 0.94, HBA 5, HBD 1, PSA 50.96, QED 0.8
Compound (SMILES): CC(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccccc1)CC(O)CC(=O)[O-].[Na+]
InChIKey: AYENTQLOVQHZSM-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 548.69, ALogP 3.46, HBA 8, HBD 2, PSA 124.68, QED 0.31
Compound (SMILES): COc1ccc(-c2c/c(=N\C(=S)Nc3cccc([N+](=O)[O-])c3)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: IRIDBTBBLFCNKP-WKGZRXTISA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 787.75, ALogP 0.76, HBA 17, HBD 9, PSA 288.66, QED 0.06
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1cc(C)nn1C
InChIKey: NCQQZSKFKNBNOL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 30060 nM (pChEMBL 4.519999980926514)
Descriptors: MW 505.58, ALogP 2.16, HBA 9, HBD 3, PSA 154.75, QED 0.28
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4ccccc34)CC2)nc2ccccn12
InChIKey: XNSZWIKNBVYPCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.57, ALogP 4.03, HBA 6, HBD 0, PSA 45.78, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccccc5)ccc4=O)cc3c2)cn1
InChIKey: WIOMTVOYHNMYTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 407.48, ALogP 4.1, HBA 6, HBD 0, PSA 65.6, QED 0.44
Compound (SMILES): C=CCC1(S(=O)(=O)n2ccc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: GBXMRSWKFIOOTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.77, ALogP 3.98, HBA 8, HBD 2, PSA 120.4, QED 0.27
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), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 635.71, ALogP 3.07, HBA 7, HBD 3, PSA 137.57, QED 0.38
Compound (SMILES): CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(C#N)=CC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIKey: UMJDNEMDMYIUFH-NSOVKSMOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange measured by HTRF assay
Measurement: IC50 = 639.91 nM (pChEMBL 6.190000057220459)
Descriptors: MW 667.26, ALogP 5.75, HBA 9, HBD 0, PSA 112.62, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)cc2)CC1
InChIKey: ZVXYBSOXXHRGQE-OIDHKYIRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 716.93, ALogP 6.73, HBA 10, HBD 2, PSA 108.09, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1O
InChIKey: DUBUVKSCWGSYGZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 243.29, ALogP 2.76, HBA 4, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
InChIKey: WROAXSSJZFFCSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6797 nM (pChEMBL 5.170000076293945)
Descriptors: MW 410.36, ALogP 1.93, HBA 8, HBD 1, PSA 106.7, QED 0.82
Compound (SMILES): CCc1ccc2c(c1)nc(NCCN1CCCCC1)n2Cc1ccccc1
InChIKey: UOJLOQLRRSDLQG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.52, ALogP 4.54, HBA 4, HBD 1, PSA 33.09, QED 0.67
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12
InChIKey: JQAZHCPFFLFIHZ-HOSFBAFGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.9, ALogP 6.7, HBA 11, HBD 2, PSA 126.97, QED 0.16
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(CO)cc(=O)c2c1O
InChIKey: IINNRRFMPMUVOS-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 in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.29, ALogP 2.21, HBA 5, HBD 3, PSA 90.9, QED 0.75
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.37, ALogP 2.77, HBA 5, HBD 1, PSA 76.47, QED 0.86
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ncccc2c1C#N
InChIKey: MQFZBJABKKYABO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 413.47, ALogP 2.93, HBA 8, HBD 2, PSA 126.27, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: XPJQKBTVIBTOLP-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 974.17, ALogP -0.13, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): Cc1cnc(Br)s1
InChIKey: FJPZHYAYNAUKKA-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 231000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 178.05, ALogP 2.21, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: QQVALRJNVXUNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.47, ALogP 4.34, HBA 6, HBD 1, PSA 95.05, QED 0.28
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)NCc3ccco3)C2)cc1
InChIKey: RBSXWZYRKATMTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.53, ALogP 0.81, HBA 9, HBD 5, PSA 186.64, QED 0.23
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 C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CCCCn1cc(COc2cc(F)ccc2C=O)nn1
InChIKey: HHVVYOUGMDYEJM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.3, ALogP 2.61, HBA 5, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-FOGVGNAISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)C1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: IACFBZCXKVSFRE-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 423.9, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.61
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3cc(Cl)cnc3[nH]2)c(F)c1
InChIKey: ZIHVZUJKJMKXIT-LKFCYVNXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.77, ALogP 2.9, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIKey: ORAHSLZARVMGAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.54, ALogP 3.31, HBA 6, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): CCc1cc(=O)n2nc(NCCCNc3ccc(C)cn3)sc2n1
InChIKey: DEXZCVQUADGCJB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.44, ALogP 2.33, HBA 8, HBD 2, PSA 84.21, QED 0.64
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCCCC4)ccc3[nH]2)c1C
InChIKey: XRTJJGXKIHLHDI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.44, ALogP 4.37, HBA 3, HBD 2, PSA 64.78, QED 0.7
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 recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 715.81, ALogP -0.48, HBA 9, HBD 8, PSA 246.28, QED 0.1
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)c(F)c1
InChIKey: FLMYRBQANNKQMD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 414.44, ALogP 4.03, HBA 6, HBD 4, PSA 118.27, QED 0.47
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 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 wild type Smo (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 = 300 nM (pChEMBL 6.519999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.44, ALogP 5.58, HBA 10, HBD 2, PSA 106.55, QED 0.29
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3cnc4[nH]ccc4c3)cccc21
InChIKey: IJMLFMAUDAXTDO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 875.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.49, ALogP 3.51, HBA 4, HBD 3, PSA 81.25, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cccc(Cl)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIKey: RSMHOHCZVRCTFJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.04, ALogP 8.19, HBA 2, HBD 1, PSA 40.54, QED 0.28
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc21
InChIKey: PVLPRJBNVAVTFF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.59, ALogP 3.96, HBA 8, HBD 1, PSA 84.75, QED 0.43
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc2c1=O
InChIKey: JRWXTGIXDQMCJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 313.28, ALogP 2.59, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl
InChIKey: ZNUSABOZHDKQTJ-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 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-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1c[nH]nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: ZWOFQEAXWDXEGF-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.51, ALogP 4.19, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COC(=O)[C@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12
InChIKey: BUXNBSZOVPKMSP-HSZRJFAPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by fluorescence based microtiter plate reader assay
Measurement: IC50 = 18420 nM (pChEMBL 4.739999771118164)
Descriptors: MW 503.67, ALogP 4.33, HBA 8, HBD 0, PSA 54.9, QED 0.3
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Boc-Leu-Arg-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by measuring amount of AMC 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: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
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: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 102.2 nM (pChEMBL 6.989999771118164)
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.49, ALogP 5.24, HBA 7, HBD 3, PSA 100.99, QED 0.33
Compound (SMILES): OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
InChIKey: YKRMLRJYNNXEFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum by Ellman's method
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.49, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N3CCCC3)cc1)n2CCC(C)C
InChIKey: OTAPKDHJFYJWDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.65, ALogP 5.75, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1
InChIKey: FPIFZCNDELXVOF-CMDGGOBGSA-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 = 0.48 nM (pChEMBL 9.319999694824219)
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 dissociation constant at 25 degreeC by isothermal titration calorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.29, ALogP 1.99, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): Cc1n(Cc2ccccc2)cc[n+]1CCc1ccc(O)cc1.[Br-]
InChIKey: JVYCHEZKVUQMRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 37.82 nM (pChEMBL 7.420000076293945)
Descriptors: MW 293.39, ALogP 3.08, HBA 2, HBD 1, PSA 29.04, QED 0.72
Compound (SMILES): Fc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
InChIKey: SGGZGKKEXFETAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: KPONHBIIXAVKPD-DACRQWOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.51, ALogP 0.09, HBA 11, HBD 5, PSA 177.87, QED 0.29
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 570.43, ALogP 6.21, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): CNC(=O)N(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: FISSFKZTKHNKSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.39, ALogP 1.75, HBA 7, HBD 2, PSA 109.5, QED 0.79
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RUOXNQGHBFJAES-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 580.73, ALogP 0.19, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIKey: ZYLWPLCMORTKOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.49, ALogP 4.73, HBA 10, HBD 2, PSA 128.45, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1
InChIKey: HIBLJTJFHVLUBG-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC1Cc2nc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2Oc2cc(C(=O)O)ccc21
InChIKey: HHIBAOXFSHQOQW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 167.02 nM (pChEMBL 6.78000020980835)
Descriptors: MW 537.4, ALogP 7.65, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1
InChIKey: OFKVPHJCTQRMDU-FVRDMJKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.39, ALogP 3.47, HBA 4, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JSRXQKQUBCSKBL-JUEKKKGUSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 2936.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIKey: FPYGKAYEAQATFI-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.44, ALogP 1.43, HBA 5, HBD 3, PSA 121.28, QED 0.6
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: MYYKSFBZFHETDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A 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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COC(=O)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: BUSLJPUNSKZHGO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.49, ALogP 2.52, HBA 8, HBD 2, PSA 127.66, QED 0.37
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(CN(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: DYRRVVFOUCKIRC-FNZWTVRRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.61, ALogP 4.18, HBA 6, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): O=C(NCCCCCCCCCCCCOCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KHWBEBRHEZTQDK-LMQVKLHQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1112.38