lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCCC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: QSAGBVUGZSNISY-HXUWFJFHSA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 442.44, ALogP 4.63, HBA 5, HBD 1, PSA 81.34, QED 0.63
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: FBLSFVHUDWMDES-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 458.01, ALogP 3.78, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: GFIRISFMEVSTRJ-UHFFFAOYSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.38, ALogP 3.53, HBA 5, HBD 1, PSA 81.34, QED 0.72
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(C)c(F)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: XNRHSSXLZFTPER-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 = 380.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 597.62, ALogP 6.31, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): Cc1cc(N2CC3CCCCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: AKLRBQYEMCHIOU-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 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.49, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cn1)COC3
InChIKey: XNJLNVKDVJZVPD-CYBMUJFWSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 495.47, ALogP 3.85, HBA 8, HBD 1, PSA 120.01, QED 0.44
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CC56CCC6)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: XAPMHOCCKDYZRW-BPNWFJGMSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.6, ALogP 3.17, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC(c4c(Cl)sc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: FEPBJUABWUUJIT-MQWMBQIFSA-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 90 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 728.69, ALogP 4.43, HBA 13, HBD 1, PSA 156.46, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@@H](CC(=O)O)CN3CC(CCCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JHLLUNQBKKMZRU-VWLOTQADSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QSJFZTKYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2F)s1)C(=O)O
InChIKey: JJUJCWZACJSAPX-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.32, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CNc1cccc(CC[C@H]2C[C@@H](C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC)C2)n1
InChIKey: KVSKKXDISKHHJU-QKLQHJQFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474.58, ALogP 1.72, HBA 7, HBD 3, PSA 126.49, QED 0.42
Compound (SMILES): CN1C[C@@H](F)CCN(C)[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: JWSHUTKOGLWGNF-ULQDDVLXSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 580.57, ALogP 4.97, HBA 6, HBD 2, PSA 94.22, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nccs3)n2)cc1
InChIKey: XWYFZRFVEOMSHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
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 = 10 nM (pChEMBL 8)
Descriptors: MW 366.4, ALogP 2.21, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ccn2nc(NC3CCOCC3)nc12)C(F)F
InChIKey: AKNNNABWXQLRHT-SNVBAGLBSA-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 378.38, ALogP 2.74, HBA 7, HBD 2, PSA 89.36, QED 0.69
Compound (SMILES): O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIKey: OWEWOKZBRQZBIN-UHFFFAOYSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.46, ALogP 1.29, HBA 5, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(N)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YDRLWHJMAXRXSZ-NRFANRHFSA-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 534.97, ALogP 5.56, HBA 5, HBD 3, PSA 106.34, QED 0.37
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(F)(F)F)c(CS(C)(=O)=O)c4)n3)cc21
InChIKey: FNKRJRUAEDTXEZ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.53, ALogP 4.47, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: WMIMRXFOLDWCFF-HXUWFJFHSA-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 443.43, ALogP 4.08, HBA 5, HBD 1, PSA 77.68, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc2c3c(c1N1CCOCC1)CCCC3N(Cc1ccccc1)C(=O)N2[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ZAZYXZQAXHWHHZ-PMPJEQPVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.78, ALogP 6.16, HBA 7, HBD 2, PSA 113.83, QED 0.29
Compound (SMILES): Cc1cc(N2C3CCC2COC3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: YWOFAQSTZPFGFH-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.49, ALogP 3.61, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIKey: OPTMQCZERNVQNG-VJXNDNPNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1014.18
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2ccccc2)NC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BEURTHABANCZCI-MVOZIGHISA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.54, ALogP 3.21, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: HZJPJDOVXYTUTI-SHTZXODSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 370.5, ALogP 2.93, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TWLCBMPQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC1=CCC2CC1C(c1ccc(F)cc1)NC2(C)C
InChIKey: QVVUSMGSCUOMOA-UHFFFAOYSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.37, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC(C)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BDYYBDFIMBIPJP-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 674.88, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: BOKSHVLKMIGKKB-ZWXJPIIXSA-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 564.13, ALogP 7.26, HBA 4, HBD 2, PSA 74.15, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: IYTZWSDIZIGWID-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Binding affinity to human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells assessed as dissociation constant measured after 60 secs by SPR analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 513.08, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VQSDSBHDDMFLIB-FRIKZZABSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 688.86, ALogP 7.48, HBA 9, HBD 0, PSA 125.57, QED 0.16
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-NHWZYIIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCOC(C)=O
InChIKey: HFVYJMRTKMITKE-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 human PD-1 (33 to 150 residues)/human PD-L1 (18 to 134 residues) extracted from Escherichia coli BL21(DE3) by HTRF analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.51, ALogP 4.3, HBA 6, HBD 1, PSA 69.68, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: WKUPLSNBTBDSLP-QCCORQSASA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): O=C(O)CN1CC[C@@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-CQSZACIVSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QSJFZTKYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2F)s1)C(=O)O
InChIKey: JJUJCWZACJSAPX-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 326.32, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: AMMOSDRENOSFIO-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIKey: OWEWOKZBRQZBIN-UHFFFAOYSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 1.29, HBA 5, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc2c3c(c1N1CCOCC1)CCCC3N(Cc1ccccc1)C(=O)N2[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ZAZYXZQAXHWHHZ-PMPJEQPVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 631.78, ALogP 6.16, HBA 7, HBD 2, PSA 113.83, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: HZJPJDOVXYTUTI-SHTZXODSSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.5, ALogP 2.93, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): CC(C)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BDYYBDFIMBIPJP-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 674.88, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: IYTZWSDIZIGWID-OJJQZRKESA-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 incubated for 4 hrs by HTRF method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.08, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VQSDSBHDDMFLIB-FRIKZZABSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 688.86, ALogP 7.48, HBA 9, HBD 0, PSA 125.57, QED 0.16
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-NHWZYIIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QSJFZTKYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2F)s1)C(=O)O
InChIKey: JJUJCWZACJSAPX-SECBINFHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.32, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIKey: OWEWOKZBRQZBIN-UHFFFAOYSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.46, ALogP 1.29, HBA 5, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: HZJPJDOVXYTUTI-SHTZXODSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.5, ALogP 2.93, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(N)CC4)cc3OC)n2)c2ccccc21
InChIKey: FZXGJYGIEBKARR-HPRDVNIFSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.63, ALogP 4.83, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CC(C)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BDYYBDFIMBIPJP-SZPZYZBQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 674.88, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(N)CC4)cc3OC)n2)c2ccccc21
InChIKey: FZXGJYGIEBKARR-HPRDVNIFSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of LSD1/CoREST (unknown origin) using H3K4me2 as substrate incubated for 0.5 hrs by ELISA
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 511.63, ALogP 4.83, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEOIMIQULNNJMV-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1008.14
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 956.07, ALogP 4.93, HBA 13, HBD 2, PSA 188.82, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c(C)c1
InChIKey: NRFSZWVWPFGBDP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.65, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.36
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3nccs3)n2)cc1
InChIKey: IYZTZXKQUXEQIR-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.52, ALogP 2.65, HBA 9, HBD 3, PSA 118.13, QED 0.45
Compound (SMILES): CNCc1ccc(N2C[C@](C)(c3cccc(Cl)c3F)c3nc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)ncc3C2=O)cc1F
InChIKey: ODWNGUIFSDMWLS-BDOPKQKUSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.03, ALogP 4.07, HBA 6, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nccs3)n2)cc1
InChIKey: XWYFZRFVEOMSHE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 366.4, ALogP 2.21, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIKey: OPTMQCZERNVQNG-VJXNDNPNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1014.18
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O43242
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13200
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62195
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P17980
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62333
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P43686
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62191
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P35998
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16186
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00487
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q99460
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q99436
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28070
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49720
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: A5LHX3
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P40306
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAA3
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O14818
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60900
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28066
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P25789
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15