lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: KFCCRAZFDCBPNZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.41, ALogP 3.97, HBA 7, HBD 2, PSA 140.78, QED 0.31
Compound (SMILES): Cc1cc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1C
InChIKey: UNVVHHGPERKXNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin) expressed in HEK293T cells co-expressing luciferase based cAMP biosensor assessed as inhibition of forskolin-mediated cAMP accumulation after 15 mins by microbeta luminescence counting assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.6, ALogP 4.35, HBA 5, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IFZNJXBBPBIGRZ-HKBQPEDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 726.73, ALogP 4.95, HBA 10, HBD 2, PSA 142.95, QED 0.08
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: FVMYYFICWLSGRT-OAQYLSRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 659.61, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ALVBOCLDVKPTKF-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 576.07, ALogP 5.47, HBA 7, HBD 1, PSA 91.56, QED 0.32
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@@H]3c3cccc(F)c3)c(C3CC3)cc12
InChIKey: YXHHXJVTOBHJGW-HSZRJFAPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.49, ALogP 6.31, HBA 4, HBD 1, PSA 71.78, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(C#N)cc2)cc1
InChIKey: YTLMZZSMAWUXCZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 573.05, ALogP 5.58, HBA 5, HBD 3, PSA 135.52, QED 0.21
Compound (SMILES): N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1
InChIKey: WPJVPJGNCPMPNU-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): Cc1cc(C#Cc2cnc3cnccn23)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)c1
InChIKey: MTQFLGAYNKVAPI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 178.45 nM (pChEMBL 6.75)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)ccc1OCc1nc2ccccc2s1
InChIKey: QGGXAJZOVYXLLR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 389.48, ALogP 5.83, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1Br
InChIKey: SYEHTDLZLAQNCY-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.23, ALogP 3.97, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Br)cc2)CC1
InChIKey: KEBTXYVUUJRQQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.51, ALogP 5.03, HBA 5, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: LRPGDSFOXNRMJC-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 281.32, ALogP 1.36, HBA 4, HBD 2, PSA 84.81, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: CNWINRVXAYPOMW-WJUYXORRSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Displacement of 6N-FAM from SF1 LBD (218 to 461 residues) (unknown origin) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1047.1
Compound (SMILES): Cl.O=C(/C=C/c1ccc(O)cc1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: RPEYXCQEMSUIHK-MLBSPLJJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells using luciferin derived luminogenic substrate measured after 20 mins by luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.43, ALogP 3.42, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): Cc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: QESFWVGTAWQADH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 38.35 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1cccc(C(F)(F)F)c1
InChIKey: OMGSGECDYZOYPF-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.36, ALogP 4.89, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2cccnc2)cn1
InChIKey: ORUZHTYYAVTPOC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.33, ALogP 3.97, HBA 4, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(F)cc1.Cl
InChIKey: UPSLMFYEFVDMCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.61, ALogP 5.91, HBA 3, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2F
InChIKey: GKAZOGGHNUPGPH-QWHCGFSZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measured after 24 hrs by one-glo luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.36, ALogP 3.34, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): O=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1
InChIKey: PHEQYRFWXXPUFW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.35, ALogP 4.01, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4sccc4c3)cc2)cc1
InChIKey: GCMKLNFONFBKBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.49, ALogP 5.64, HBA 4, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: NSGDYZCDUPSTQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as enhancement of beta arrestin-2 recruitment incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3nc(-c4ccccc4)cs3)C2=O)C1
InChIKey: KYSZVTIOUUTKKL-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.45, ALogP 3, HBA 5, HBD 0, PSA 63.47, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: KQUWNOBZPYSBRU-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1
InChIKey: RJIVCYWQVNETLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.42, ALogP 1.12, HBA 10, HBD 1, PSA 123.26, QED 0.54
Compound (SMILES): CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: SAKSBCIKFGAPLR-BKFWDETESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.59, ALogP 3.92, HBA 3, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): OC(CC1c2ccc(F)cc2-c2cncn21)C1CCCCC1
InChIKey: GZLGDNBVPZDDHN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12
InChIKey: SUKVBSCBULHULM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: VBABZAIFYVBJHE-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 563.03, ALogP 4.69, HBA 8, HBD 1, PSA 104.45, QED 0.35
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NCCCCCCNC(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIKey: XUHNHAFPJKQDKC-FTVGNFKQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 739.15, ALogP 10.81, HBA 2, HBD 4, PSA 82.26, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1CC1CCCC1
InChIKey: BBRWWPRLRDFDEK-CPKBAGSISA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 608.22, ALogP 6.57, HBA 6, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): N#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UOPPKPSZIRYWNN-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.85, ALogP 2.33, HBA 9, HBD 1, PSA 118.13, QED 0.54
Compound (SMILES): CCOc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: OHFDSJPIFZIHFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: XASKNSSFGDGSQG-DQWGPHHKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2412.87
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1
InChIKey: HNHRWCDIEWQZRW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.09, ALogP 7.73, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4cccnc4)c3)S2(=O)=O)C1
InChIKey: AVPKZBLUZIKYAK-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: HQKXFUXLHREWPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.84, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ADQFBAMWKUTCQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 694.6, ALogP 3.95, HBA 10, HBD 3, PSA 132.03, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DNUUPXOMCGTUHE-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1622.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Br)cc2)cc1
InChIKey: MJFQIAOXMSGAGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.37, ALogP 2.42, HBA 6, HBD 1, PSA 107.52, QED 0.6
Compound (SMILES): COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC
InChIKey: WCJKMNUMWCNNNE-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.57, ALogP 4.32, HBA 8, HBD 1, PSA 82.15, QED 0.48
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cc(F)cc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: IGMSQAOBQYSZOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GEOVKROBCAHWQW-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.55, ALogP 6.13, HBA 8, HBD 2, PSA 97.84, QED 0.26
Compound (SMILES): COc1ccccc1OCCNCC1CCOC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DUDUHEUIHQZNCV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BFVQAVCSSYLARF-KGGJIYNHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 Spike trimer protein by SPR analysis
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1016.28
Compound (SMILES): CCN(CC)CCCn1c(Cn2nc3ccccc3n2)nc2cc(C(C)=O)ccc21
InChIKey: ZWWLDRLZISFRSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 3.76, HBA 7, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C4=Nc5ccc(C(=O)c6ccccc6)cc5N=CC4)c(=O)oc3c2c1
InChIKey: NGHPUTDWYDAKHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.47, ALogP 5.67, HBA 7, HBD 0, PSA 102.21, QED 0.19
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1
InChIKey: LQYRKZBWHQGRGZ-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.24, ALogP 3.36, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)ncn2)c1
InChIKey: YSPXRIXJFLGJQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 2.24, HBA 6, HBD 1, PSA 105.7, QED 0.85
Compound (SMILES): Cc1nc(N)ncc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: HFFRLACMPRQOMJ-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 451.3, ALogP 3.08, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): Oc1ccccc1/C=N/C1CCN(Cc2ccccc2)CC1
InChIKey: FMRVKMBYBQMTPS-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.4, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIKey: PPHZJOGUKRXUKE-MOPGFXCFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.39, ALogP 2.98, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: LSFKFCDONPZULJ-YBEGLDIGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.86, ALogP 4.02, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3cnccc3Cl)n2)c(C(N)=O)n1
InChIKey: XVZKDSRWPNHHRA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP Technology: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).Specific compounds of the instant invention were tested in the assay described above and were found to have IC50 values of ≦20 μM against substrate.Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.77, ALogP 1.88, HBA 6, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIKey: FMINKASOYJNCMS-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 578.79, ALogP 6.01, HBA 9, HBD 1, PSA 73.31, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: XBTBFQPWQHBKEV-UIOOFZCWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 642.74, ALogP 4, HBA 8, HBD 6, PSA 196.59, QED 0.05
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN1CCCC1
InChIKey: MRQMOXGQRGTYHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 552.77, ALogP 2.89, HBA 9, HBD 2, PSA 89.1, QED 0.43
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1
InChIKey: IPKVFDXSTVEXOJ-ONTIZHBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.42, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC1=C/C(=N/OC(=O)c2ccccc2C)C(C)=CC1=O
InChIKey: KWDBXGNIGYVOBI-VKAVYKQESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5-carboxyfluorescein-GPMQTSpTPKNG-OH peptide binding to PLK2 (355 to 685 residues) PBD (unknown origin) preincubated for 1 hrs with compound followed by peptide addition and measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 2.98, HBA 4, HBD 0, PSA 55.73, QED 0.47
Compound (SMILES): CCCCCc1ccc2cc(C(=O)O)ccc2c1
InChIKey: VKNDODSBNIPGNL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 242.32, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C[C@@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2
InChIKey: ZHQGREQIJCCKHT-YRISMLOKSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 584.57, ALogP 0.35, HBA 12, HBD 4, PSA 178.28, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3cccc4c3CC(=O)N4)c2)cc1
InChIKey: WUBJFKQHSLPIGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.44, ALogP 3.28, HBA 4, HBD 2, PSA 88.16, QED 0.73
Compound (SMILES): COC1CN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1
InChIKey: YFOFYYGSMSSJRI-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.46, ALogP -0.16, HBA 7, HBD 0, PSA 93.01, QED 0.67
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1O
InChIKey: CUVPRMAVZMUBSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 353.46, ALogP 4.24, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)cc2)ccn1
InChIKey: SVUMILBXHLHUDA-MJGOQNOKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.42, ALogP 3.08, HBA 4, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): CN(C(=O)C=C1CCN(C#N)C1)c1nc2ccccc2s1
InChIKey: OBNZTEUSEIKFEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.37, ALogP 2.37, HBA 5, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NCC5CCOCC5)c4)c3C2)cc1C
InChIKey: BYSHWNMSRHSJQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.56, ALogP 3.65, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: AOYMGAOYZZQSSW-XJYHXZFBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 9287 nM (pChEMBL 5.03000020980835)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.04
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCCC1
InChIKey: BKQDNXBGUIWZEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.45, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1
InChIKey: KGGGULPBWMGDKX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.44, ALogP 4.99, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/C(F)(F)CS)OC1=O
InChIKey: PDJURBSVOZANDU-STRUHDSTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18.49 nM (pChEMBL 7.730000019073486)
Descriptors: MW 532.66, ALogP 2.59, HBA 9, HBD 3, PSA 109.75, QED 0.31
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCCCC4)cc(F)c13)[nH]c2=O
InChIKey: JWANSYLSEBELDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 480.59, ALogP 2.8, HBA 6, HBD 1, PSA 75.78, QED 0.71
Compound (SMILES): O=C(NCCCCNC1COc2ccc(O)cc2C1=O)c1cc2ccccc2[nH]1
InChIKey: LXDKFBSEJYAHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.44, ALogP 2.62, HBA 5, HBD 4, PSA 103.45, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCOc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc(C(C)(C)C)c1O
InChIKey: DIPJFYBENYVKJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 594.72, ALogP 5.24, HBA 9, HBD 3, PSA 136.77, QED 0.22
Compound (SMILES): CCc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: FUIKFOLALQCXPZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 4.43, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCOc2ccccc2C1)c1cc(O)c(C(=O)NCCCCN2CCOc3ccccc3C2)cc1O
InChIKey: IXXSCYYKRHYZPO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.73, ALogP 3.91, HBA 8, HBD 4, PSA 123.6, QED 0.18
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(Cl)c(Cl)c1
InChIKey: XMXCQLKNUCSCIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIKey: LDYLIYKANSSERK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.48, ALogP 3.53, HBA 9, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: RSVBTLSIVBWMNF-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1C1CCCC1
InChIKey: CCHKZGBBNLGJND-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.33, ALogP 2.81, HBA 2, HBD 0, PSA 32.67, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: JFBLWAPHLCLLPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 356.51, ALogP 5.67, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: GFZWJMNHQLZSGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 552.76, ALogP 6.68, HBA 5, HBD 1, PSA 48.05, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC1
InChIKey: ZPLQYMOGHNVLLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.11, ALogP 5.4, HBA 6, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NN4CCCCC4)nn23)cc1
InChIKey: ZZQVHRUCXYZQFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.99, HBA 5, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: MEDBIJOVZJEMBI-YOEHRIQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 361.51, ALogP 2.86, HBA 4, HBD 3, PSA 64.6, QED 0.68