lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIKey: YSAKKNFNAKENOV-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCN)CC1
InChIKey: CMJRQRPLMFOEAW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 536.07, ALogP 4.74, HBA 6, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): O=C(NC1CCC(N2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: IUBQEKUBWGFDHC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: HNDHLWWANDTOAT-UQIIZPHYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 582.77, ALogP 5.63, HBA 7, HBD 2, PSA 104.45, QED 0.28
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)CCCCNC(=O)CCNCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NBKNXBMMBGBYLU-SGJBOYRNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of 6-his tagged LSD1 (172 to 833 residues) (unknown origin) expressed in Escherichia coli Rosetta 2/6-his tagged CoREST1 (308 to 485 residues) (unknown origin) using H3K4mel peptide as substrate assessed as inhibition constant by horseradish peroxidase-coupled fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1357.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZHHXFSGDQNWHLP-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1867.08
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: ZHPWKXXHQQEEIH-ABZSKANCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.49, ALogP 4.08, HBA 7, HBD 4, PSA 116.22, QED 0.3
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C#Cc2ccccc2)cc1.[I-]
InChIKey: HBDLJMPQDOAOFC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.47, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNCC(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: HGTFCBWJNHBFEG-UHFFFAOYSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.48, QED 0.29
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNC(C)(C)C(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: HNKKDNHLGWNQAN-UHFFFAOYSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.62, ALogP 5.87, HBA 7, HBD 2, PSA 97.48, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: MVJWWJCOOWJARN-UURQXXMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1748.94
Compound (SMILES): Cc1c(CN2C(=O)c3ccc(CN4CCCC[C@H]4C(=O)O)cc3C2=O)cccc1-c1ccccc1
InChIKey: PTDFAYROJWQZKI-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4629 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.55, ALogP 4.9, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): COc1ccc(CNCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: LHTOOOSWVBCMMX-YOGXEWEVSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 576.65, ALogP 2.1, HBA 11, HBD 5, PSA 151.35, QED 0.18
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: IWQFCWWNERSMJE-SQWJVJANSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.71, ALogP 3.4, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): O=C(O)[C@@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)nccc3c2)C1
InChIKey: PSISXJRVAJPIDY-JOCHJYFZSA-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 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.54, ALogP 4.9, HBA 5, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PPXVQFSCWYOGGD-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 593.68, ALogP 5.39, HBA 8, HBD 2, PSA 111.07, QED 0.2
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4[C@H]3CC[C@@H](O)CC3)c[nH]c12
InChIKey: ZSIRAWAQTMHYAU-QLODZENZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)COC4)cc12
InChIKey: WGVVTSMURAVCGU-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 365.82, ALogP 3.9, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5[nH]ccc5c4)cccc32)c(Cl)cc1CNCCO
InChIKey: KVNDIXQYTWBDNA-DEOSSOPVSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.97, ALogP 5.04, HBA 5, HBD 3, PSA 79.4, QED 0.32
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: UVFPZSQALDIFOG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.8, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUVFSXFHLMSSND-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of alpha3beta4 nAChRs (unknown origin)
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1312.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: SFKYBUJWDFLZLO-YMLTXDRCSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3378.92
Compound (SMILES): CCC(CC)c1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-CHWSQXEVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NZYLJLIBAOOZOM-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1867.13
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc(F)c(F)c4)c3)C2)c1)C(=O)O
InChIKey: JWZIKLZGSVYXMV-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.58, ALogP 5.44, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(-c3ccc(O)cc3)c(O)cc(O)c12
InChIKey: HCUQJAQKMNKSIH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.34, ALogP 3.36, HBA 8, HBD 6, PSA 151.59, QED 0.28
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: FAEVBGYUIAIMGN-KLSJZZFUSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.55, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIKey: YFRZXOHLZPTPDL-FTBISJDPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 17.64 nM (pChEMBL 7.75)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: GOPVDUORTYMGAL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 586.09, ALogP 5.94, HBA 8, HBD 1, PSA 97.07, QED 0.23
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XHKLRVAMXWYKMX-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PERWPXDLLBWJRX-ONYONGPHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1857.09
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QUBPAMUWIHBFNS-NVFRRFOHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1693.1
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCOCC1
InChIKey: NKXYOKLDTJGMLK-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.45, ALogP 4.51, HBA 7, HBD 1, PSA 72.4, QED 0.56
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIKey: SWGYLHKTBMYBQC-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15561
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.99, ALogP 4.84, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)nc12
InChIKey: RJTQBPCQZQSZFF-HNNXBMFYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(CN[C@H](CO)C(=O)O)cc21
InChIKey: ZYXZCSWYCFTIGJ-HXUWFJFHSA-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 (unknown origin) interaction incubated for 2 hr by TR-FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 508.96, ALogP 3.94, HBA 8, HBD 4, PSA 117.87, QED 0.28
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NN(C)C
InChIKey: HOZUNEMBDTUOFQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 522.05, ALogP 5.01, HBA 6, HBD 1, PSA 63.27, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: SNRIYLTXNWMHPS-YFTVDNKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 707.83, ALogP 2.21, HBA 7, HBD 8, PSA 223.93, QED 0.19
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCO)c(C(F)(F)F)n5)c4Cl)cccc32)c(Cl)cc1CNCCO
InChIKey: RJPJNGDTPIDEHR-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 720.58, ALogP 5.96, HBA 9, HBD 5, PSA 137.86, QED 0.1
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: ZJJPWXPRRWKEIO-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.63, ALogP 5.01, HBA 7, HBD 2, PSA 105.5, QED 0.23
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3o2)cc1.[I-]
InChIKey: AAZWCKOVTNLOOF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.46, ALogP 4.75, HBA 3, HBD 0, PSA 35.26, QED 0.56
Compound (SMILES): COc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: NHWATXNRDITKJF-ZRCGQRJVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.69, ALogP 2.54, HBA 8, HBD 3, PSA 144.65, QED 0.46
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN(C)CCCO)cc3)o2)cccc1-c1ccccc1
InChIKey: PZQXRBRBYVIYST-UHFFFAOYSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.64, ALogP 5.73, HBA 7, HBD 1, PSA 71.62, QED 0.25
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-CNTBMXMRSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LZUNHSQEHHUPET-GUJFXZINSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1732
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O/C([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)=C/C(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CHENAZPUZOFPIZ-KZJHUSLMSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1774.12
Compound (SMILES): C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c3=NNCC=4)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
InChIKey: NOPQGOKTWVMNJC-GDUXWEAWSA-L
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human Hep3B cells
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 673.67, ALogP 0.81, HBA 8, HBD 4, PSA 167.35, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: PBHYQQGNBSBQEH-PEAQSIOXSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1825.04
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: KMGIEDRCYQDJBB-KEXUJGGDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 463.47, ALogP 2.01, HBA 9, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): CN(C)C1(CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)CCCC1
InChIKey: MZZNJWVIWBAYRS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.44, ALogP 3.71, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CN1CCC(N(CC[C@H](N)C(=O)O)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: VPMANAMZRCDNRH-ZZPIQPOASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 557.61, ALogP -1.24, HBA 13, HBD 5, PSA 211.11, QED 0.22
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-NLPBANIMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O=C(NC1CCC(N2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: IUBQEKUBWGFDHC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 715.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4(O)CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UTFXTWOXDJLLLY-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.51, ALogP -1.74, HBA 12, HBD 6, PSA 185.6, QED 0.25
Compound (SMILES): CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: LASLZTNNTZVYMJ-ZRRZKUONSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.48, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: QWUFPKCHLDECDK-QVSURHGTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.54, ALogP -0.09, HBA 10, HBD 4, PSA 147.35, QED 0.43
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(F)cn2)nc(S(C)(=O)=O)c1
InChIKey: KEIGGTSBOIAQRO-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed as IL-12 induced STAT4 phosphorylation
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.45, ALogP 2.79, HBA 8, HBD 2, PSA 123.17, QED 0.61
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)C
InChIKey: DCHAEDURAZJASA-ZDWRTJATSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIKey: YFRZXOHLZPTPDL-FTBISJDPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C
InChIKey: XCTYEZWILVGTGO-ONGFQANTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.78, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XHKLRVAMXWYKMX-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QUBPAMUWIHBFNS-NVFRRFOHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1693.1
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCOCC1
InChIKey: NKXYOKLDTJGMLK-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12D mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.45, ALogP 4.51, HBA 7, HBD 1, PSA 72.4, QED 0.56
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: FANUXQYVRUHAAH-LSCVHKIXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-LPPOOGIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): CN1CCC(N(CCOCCO)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: IXIDISRBMSVZIR-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.61, ALogP -1.04, HBA 13, HBD 4, PSA 177.25, QED 0.24
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O/C([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)=C/C(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CHENAZPUZOFPIZ-KZJHUSLMSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1774.12
Compound (SMILES): C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c3=NNCC=4)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
InChIKey: NOPQGOKTWVMNJC-GDUXWEAWSA-L
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human Huh-7 cells
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 673.67, ALogP 0.81, HBA 8, HBD 4, PSA 167.35, QED 0.18
Compound (SMILES): COC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: RJYLSCSDDDQEPD-ZWSORDCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.53, ALogP 3.45, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(OCc2ccccc2)cc1.[I-]
InChIKey: NPLDYPFBALYVLK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.48, ALogP 4.52, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIKey: YSAKKNFNAKENOV-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C#Cc2ccccc2)cc1.[I-]
InChIKey: HBDLJMPQDOAOFC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.47, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(C(F)(F)F)cc4)n3n2)CC1
InChIKey: ZFTQGXDFBGKUJV-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 599.68, ALogP 5.63, HBA 8, HBD 3, PSA 117.65, QED 0.25
Compound (SMILES): CC(C)Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: IXXSIYQAELSUOO-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 511.7, ALogP 4.14, HBA 8, HBD 3, PSA 117.65, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: SFKYBUJWDFLZLO-YMLTXDRCSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P20782
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3378.92
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4CCCCC4)n3n2)CC1
InChIKey: KYKFSVULVSBVSR-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.73, ALogP 4.99, HBA 8, HBD 3, PSA 117.65, QED 0.39
Compound (SMILES): C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c3=NNCC=4)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
InChIKey: NOPQGOKTWVMNJC-GDUXWEAWSA-L
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human HepG2 cells
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 673.67, ALogP 0.81, HBA 8, HBD 4, PSA 167.35, QED 0.18
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human SW480 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3o2)cc1.[I-]
InChIKey: AAZWCKOVTNLOOF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 339.46, ALogP 4.75, HBA 3, HBD 0, PSA 35.26, QED 0.56
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1
InChIKey: MXJMJNRCJKHFPP-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substrate incubated for 45 to 60 mins in presence of 5'AMP and ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human A549 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human RKO cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18