lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC(NCC5CCC5)CC4)nn3)nn2)c2cn[nH]c2c1
InChIKey: BCQBGPAWZSEGQL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COc1cccc(COc2ccc(N)c(NC(C)=O)n2)c1
InChIKey: TUQWTQPQGLJCCL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.32, ALogP 2.21, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2CCC(O)CC2)cc1Cl
InChIKey: JUBYJTPUJWXZRP-SAIUNTKASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.14, ALogP 7.99, HBA 4, HBD 1, PSA 56.49, QED 0.24
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 36.03 nM (pChEMBL 7.440000057220459)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCOC2)CC1
InChIKey: ZPNPACAYVXXOGE-RCEYKGAOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.69, ALogP 2.64, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: CFOVRYYWVOYTOY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 815.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 635.73, ALogP 4.71, HBA 10, HBD 2, PSA 144.33, QED 0.25
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(NC(=O)c2ccccc2)cc13
InChIKey: UXVUZXPACCQAFB-SFLYRZDNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 360.5, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOCC3)nc2OC(C)C)c1
InChIKey: NHMXDEQYEMOHLZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.77
Compound (SMILES): CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13
InChIKey: GYKOVWMVMMRYJO-FGTMMUONSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 255.4, ALogP 3.76, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccccc1)N2
InChIKey: RZXKGLUXRPEEMI-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.38, ALogP 4.08, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-HTAPYJJXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: JEPZYBHBOURRDH-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 556.95, ALogP 3.52, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C(O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: NWMQLFGVKVZTLW-DNIBEGIYSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 616.95, ALogP 3.79, HBA 7, HBD 2, PSA 103.59, QED 0.41
Compound (SMILES): C[C@@H]1OCc2c1c(N)nc1cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc21
InChIKey: UXDMJCDMRWFBKD-HXPMCKFVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.44, ALogP 4.04, HBA 6, HBD 1, PSA 90.57, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: JIOBACMSNFBUKR-OWDCXRFMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): COc1cc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN[C@@H](C)C(=O)O
InChIKey: NWVIINVPAOMXNH-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.98, ALogP 6.16, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: YWMRJGWYRBBPFX-UNCTUWKVSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.06, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): CCOC(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: SYUNANGZYHUHKW-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.31, ALogP 2.95, HBA 5, HBD 2, PSA 86.47, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(OCCc2ccc(F)cc2)ccc1N
InChIKey: TYLMURMAXXDJFY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.31, ALogP 2.38, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)N(C[C@H](O)CN2CCc4ccccc4C2)C(=O)C3)CC1
InChIKey: CHRLCOSBPBPRDV-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 2.42, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): CC(C)Oc1c(-c2cn[nH]c2)ccn2nc(NC3CCOCC3)nc12
InChIKey: VEMRWPQAGIQIRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 342.4, ALogP 2.5, HBA 7, HBD 2, PSA 89.36, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CCCCN)C2.Cl
InChIKey: RIIXIRMOYYJPCX-SNYZSRNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.57, ALogP 4.63, HBA 3, HBD 2, PSA 72.35, QED 0.55
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(F)c(N2CCCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: ZPTXXGLRLYKOIT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 535.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 597.62, ALogP 6.39, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): CN1CCCCO[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: KBHIXOQDYFQWMX-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.53, ALogP 5.11, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Calu-6 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIKey: KPABAVNXYBRHCP-GNOOVYOJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.04, ALogP 3.93, HBA 7, HBD 1, PSA 95.83, QED 0.48
Compound (SMILES): c1ccc(-c2cccc(-c3ccc4c(c3)CNC4)c2)cc1
InChIKey: PREVYBTYGADNHQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: AOGYKRWAVLFVPM-ROPPNANJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.62, ALogP 2.39, HBA 10, HBD 1, PSA 97, QED 0.53
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCC(=O)O)cc1Cl
InChIKey: IIZPSOPRBJCURO-WDYNHAJCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.06, ALogP 7.21, HBA 4, HBD 2, PSA 82.35, QED 0.22
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: HURJVKYZGYOUAZ-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 546.93, ALogP 4.04, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-VGSWGCGISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): C[C@@]1(O)C[C@@H](O)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: ZOXDIXXHLYDJBB-UPSDXOJRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 570.7, ALogP 1.37, HBA 12, HBD 3, PSA 147.89, QED 0.48
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Agonist activity at GluN1/GluN2B (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): O=C(O)C[C@H](CN1CCCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HESPXVHRPQPAAJ-OEXUWWALSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.65, ALogP 4.27, HBA 6, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2C (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2D (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Kasumi 1 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human MV4-11 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human A549 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human FaDu cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human SK-OV-3 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): COc1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: DOBWUPLNYOTVMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.36, ALogP 3.43, HBA 7, HBD 2, PSA 71.96, QED 0.75
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C(O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: NWMQLFGVKVZTLW-DNIBEGIYSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 616.95, ALogP 3.79, HBA 7, HBD 2, PSA 103.59, QED 0.41
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIKey: KPABAVNXYBRHCP-GNOOVYOJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.04, ALogP 3.93, HBA 7, HBD 1, PSA 95.83, QED 0.48
Compound (SMILES): Cn1cc(N2Cc3nc(-c4ccc(OCCF)nc4)nn3C2=O)cn1
InChIKey: YJSGUZFYFFDTDI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.32, ALogP 1.41, HBA 8, HBD 0, PSA 90.96, QED 0.7
Compound (SMILES): Cc1nc(C(=O)Nc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(C(=O)N[C@H](C)c5ccc(F)cc5)cc43)c2C)c(C)s1
InChIKey: OFVKGUNJFPERHY-KSJDGYIASA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 557.65, ALogP 6.08, HBA 5, HBD 4, PSA 115.98, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCCO2)o1
InChIKey: AJSYWVVZBHGYEW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.46, ALogP 5.52, HBA 5, HBD 1, PSA 69.29, QED 0.42
Compound (SMILES): CCCCCCOc1ccc2c(=O)c3c([nH]c2c1)CCCC3
InChIKey: WIJXKVUEPDWJQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.41, ALogP 4.37, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): O=c1nc2n(c3ccccc13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: VSIZIQZZZMQTQO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 3072 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.51, ALogP 4.42, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc12
InChIKey: JSJOXFUCHZHYKS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.31, ALogP 5.03, HBA 3, HBD 4, PSA 100.01, QED 0.34
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6c5OCC6)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: PGCKOHOTUQOQNE-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 589.09, ALogP 5.14, HBA 8, HBD 1, PSA 98.94, QED 0.29
Compound (SMILES): C#CCOc1c(CN2CCOCC2)cc(-c2cc(=O)c3ccccc3o2)cc1CN1CCOCC1
InChIKey: QZBBNYNORVHCNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.56, ALogP 3.14, HBA 7, HBD 0, PSA 64.38, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(C2CCCCC2)C1
InChIKey: XBKXIEKOCYYZEO-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 669.73, ALogP 5.07, HBA 6, HBD 3, PSA 136.48, QED 0.35
Compound (SMILES): O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: GUROSBRPOITYPE-QKDODKLFSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 704.73, ALogP 4.21, HBA 7, HBD 4, PSA 148.51, QED 0.24
Compound (SMILES): CCC(N)(CC)c1ccnc(Nc2cc3cc(N4CCOC4=O)nc(N)c3cn2)c1
InChIKey: RCHIMARELABRBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 407.48, ALogP 3.28, HBA 8, HBD 3, PSA 132.28, QED 0.57
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1cccnc1
InChIKey: IBVONEUHIBDHLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 302.42, ALogP 2.76, HBA 4, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCc1cc(Nc2ccccn2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: IKWQLYQYEKZRRC-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 50.09 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.54, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OLNDVYAGGQPYFL-JKIFEVAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.84, ALogP 2.12, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: ILGGTRJYQDSATO-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 379.44, ALogP 3.64, HBA 7, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CC(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)c1nc3ccccc3o1)C2(C)C
InChIKey: KGTGXCKWUBPWAN-IGMYYROVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.61, ALogP 2.21, HBA 7, HBD 3, PSA 150.71, QED 0.37
Compound (SMILES): Cc1ccc(N2CCNC(C)C2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: PERYDGSQNXLERQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.54, ALogP 4.37, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Br)c2)n1
InChIKey: SAEJLQVPKMFQRG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.27, ALogP 3.2, HBA 5, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): c1cnn(-c2ccnc(NCCc3ccncc3)n2)c1
InChIKey: CRDUWRVPQCGXDH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 266.31, ALogP 1.71, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc(-c3nn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: MZENFYHOIGLUPP-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.64, ALogP 6.5, HBA 8, HBD 2, PSA 82.34, QED 0.23
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O
InChIKey: MLMZATJPZWCINV-IAGOWNOFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542.44, ALogP 2.56, HBA 7, HBD 3, PSA 107.69, QED 0.44
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NC1CCOCC1
InChIKey: UNORFNMNKHSASY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 405.57, ALogP 4.25, HBA 6, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): COCCc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: LAEJJUWNIFQBRC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.5, ALogP 4.41, HBA 5, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(NS(C)(=O)=O)cc4)CC3)C2=O)c(F)c1
InChIKey: GVLGXWHBLMGZAT-HSZRJFAPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NR2B in Wistar rat cerebral cortex membrane incubated for 2 hrs
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 459.59, ALogP 3.49, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: KISMQJUZWGTLOA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 5.46, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\Sc3cccc(C(=O)NO)c3C2=O)cc1
InChIKey: OYXZWMMZHHQZSI-ZROIWOOFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(cnn3C)c2)n1
InChIKey: OVPQJKHUGCHEIA-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 5.05, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: WPSNZCJNPWEYAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 3465 nM (pChEMBL 5.460000038146973)
Descriptors: MW 678.68, ALogP 5.5, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): C[S+]1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: NFNDDLVITHXBEC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus laevis oocytes assessed as activation of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.39, ALogP 3.67, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: HHWVIWPHQPDBHG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 275.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 533.61, ALogP 2.58, HBA 8, HBD 2, PSA 145.21, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)C5CC6C=CC5C6)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: SCZZJRALOQNPAV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using biotin-tagged TK substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 658.85, ALogP 3.81, HBA 10, HBD 3, PSA 138.18, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccnc1
InChIKey: AMVVLNZEOGWSQQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Negative allosteric modulation of A2AR (unknown origin) expressed in CHO cells in presence of adenosine by CamBio assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 304.36, ALogP 2.46, HBA 6, HBD 1, PSA 102.62, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)nc1
InChIKey: YWSUWBZTMVHRFD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.54, ALogP 4.63, HBA 5, HBD 2, PSA 108.47, QED 0.39
Compound (SMILES): C[C@@H](c1ccncn1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: KMIPAIIZYAELAY-WCBMZHEXSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CN1CCO
InChIKey: WGJBPQBNIMZOJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 408.36, ALogP 0.01, HBA 7, HBD 3, PSA 115.11, QED 0.64
Compound (SMILES): N#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CSCc1ccccc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C(=O)Nc1ccccc12
InChIKey: WYIHDEKZVFHRCI-PMYIEUMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 599.64, ALogP 2.88, HBA 6, HBD 3, PSA 131.4, QED 0.41
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: IHFQWUMOMCWBAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.59, ALogP 5.08, HBA 7, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1OC
InChIKey: LWDZWKHECBRTMG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 321.34, ALogP 3.9, HBA 5, HBD 1, PSA 73.17, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)Nc1c2ccccc2nc2ccccc12
InChIKey: XFPBSPJHMSRTSB-AFUMVMLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.52, ALogP 5.5, HBA 3, HBD 3, PSA 65.1, QED 0.16
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCC(c4cccc(OCc5ccc(CC(F)(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: HUEXNCRBIAZUFD-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 630.61, ALogP 6.26, HBA 7, HBD 1, PSA 89.71, QED 0.21
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: LOMNFTRPSWSSFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.17, ALogP 4.72, HBA 4, HBD 0, PSA 56.51, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(NS(=O)(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1
InChIKey: UWQDCRVPAKRWHH-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.49, ALogP 5.44, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3cc(F)ccc3[nH]2)CC1
InChIKey: QLDMGLLPRBSHJK-GASCZTMLSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.51, ALogP 4.31, HBA 5, HBD 4, PSA 111.9, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: QTWDVEYAYYDXIL-LJQANCHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.54, ALogP 2.78, HBA 6, HBD 4, PSA 151.06, QED 0.38