lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1C#N
InChIKey: NSCWVFCGCPIMTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.5, ALogP 2.84, HBA 7, HBD 1, PSA 114.08, QED 0.65
Compound (SMILES): Cc1ccc(C(F)(F)F)n1-c1ccccc1C(=O)O
InChIKey: WFAWVISSGQMNBF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.22, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): C[C@@H]1CCCN1CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: MGLQSNYBCKTRAH-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 303.41, ALogP 1.95, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CC1
InChIKey: DCZBCXUZOSJEJQ-FQLCGHSNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 674.84, ALogP 4.6, HBA 7, HBD 3, PSA 174.89, QED 0.09
Compound (SMILES): COc1ccc(CNc2ccc(Cl)cc2)cc1-c1cccc(Cl)c1
InChIKey: VTFCEJJGCZIBSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.27, ALogP 6.28, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: GBJAPLXSJROISC-KPJDJKPDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 759.98, ALogP 4.52, HBA 7, HBD 5, PSA 201.92, QED 0.11
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIKey: FYTRUYUAAMASJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 678.04, ALogP 6.75, HBA 9, HBD 2, PSA 116.3, QED 0.15
Compound (SMILES): COc1ccc(-c2c(Nc3ncccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: VHLVRFNLUZLJPS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCC(CO)CC2)ccc1OCc1ccccc1
InChIKey: KEXNTDQOVSKRJI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.5, ALogP 3.52, HBA 6, HBD 2, PSA 87.58, QED 0.61
Compound (SMILES): c1cnc2ccc(Cn3cnc4ncc(-c5ccncc5)nc43)cc2c1
InChIKey: SLHQNGXPNSTZIZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 17.53 nM (pChEMBL 7.760000228881836)
Descriptors: MW 338.37, ALogP 3.48, HBA 6, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: AJFDPFJFPPPGKD-DNBONZEVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 817.99, ALogP -0.47, HBA 9, HBD 11, PSA 303.74, QED 0.04
Compound (SMILES): COC(=O)c1cccc(-n2cc(O)c(=O)cc2C)c1
InChIKey: IBQKAUNVXUGTAX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 259.26, ALogP 1.64, HBA 5, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): Cc1cc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c(C)n1.Cl.Cl
InChIKey: RIIYORJPCKMKIZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.62, ALogP 4.01, HBA 7, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): CCOc1ccc(N(CC)CC)cc1-n1c(C=C(C)C)c(C(=O)N2CCN[C@H](C)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: OXVBVWOBSRAYJW-XMMPIXPASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG after 105 mins by NADPH depletion assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 660.28, ALogP 7.38, HBA 8, HBD 1, PSA 79.7, QED 0.19
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1C[C@@H](C)N(c2ccccc2)[C@@H](C)C1
InChIKey: MSVPDQQKVQBLHA-GASCZTMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 373.52, ALogP 3.65, HBA 5, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl
InChIKey: SMSKDDGAXMYZME-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 462.98, ALogP 5.04, HBA 6, HBD 1, PSA 51.03, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4cccc(NC#N)c4)ncn3)cc2)CC1
InChIKey: CGGWUIFZDGYPFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.52, ALogP 3.48, HBA 8, HBD 3, PSA 92.14, QED 0.4
Compound (SMILES): CCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: DJWUEZSKAJRCAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.52, ALogP 3.59, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1nc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1
InChIKey: ZTNQNZDNHUAVEI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.63, ALogP 7.08, HBA 7, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ncc1S(=O)(=O)NC1CC1
InChIKey: FGFPLDKODKMIRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.43, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCC3)cc1
InChIKey: DZTRWURGVDMWQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 241.29, ALogP 2.72, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: QMDIOHOEEHNTDZ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.19, ALogP 0.79, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): Oc1c(Cl)cc(F)cc1-c1cnc[nH]1
InChIKey: OIUGGRKRWGZEPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 212.61, ALogP 2.57, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: QWPDVHLKZSSCAQ-OZLKFZLXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.4, ALogP 1.01, HBA 6, HBD 1, PSA 94.11, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3C(=O)O)C2)ccc1C(=O)O
InChIKey: RFCSRXKNFAXUOH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 4.51, HBA 4, HBD 2, PSA 99.84, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(-c3cncnc3)ccn2n1)c1cccc(Cl)c1
InChIKey: CKPHIFGPXJDLAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.77, ALogP 3.09, HBA 6, HBD 1, PSA 85.07, QED 0.61
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: BGISDNKMCUOWSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 471.51, ALogP 1.96, HBA 6, HBD 1, PSA 81.77, QED 0.74
Compound (SMILES): Oc1ccc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)cc1O
InChIKey: OUDNABXHAKYWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cell by radioligand binding assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.87, ALogP 3.53, HBA 7, HBD 4, PSA 106.95, QED 0.3
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCCCC3O)c3cc(CO)ccc23)c1
InChIKey: XVMRVNDXQYPVIU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.51, ALogP 3.91, HBA 4, HBD 3, PSA 71.41, QED 0.6
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)NC(C)(C)C(N)=O)cc1
InChIKey: MXBINBYZXRUCPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.5, ALogP 1.94, HBA 6, HBD 4, PSA 145.13, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H](N1CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C1)C2
InChIKey: DYAFWGMDXBEDQU-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 0.82, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)c(C3CC3)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NFAZOJQFTSWUIF-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 425.42, ALogP 2.32, HBA 5, HBD 2, PSA 110.96, QED 0.78
Compound (SMILES): OCC=C1CCC(c2ccc(O)cc2)CC1
InChIKey: NIPMIFHUKYBPCG-LUAWRHEFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 218.3, ALogP 2.97, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=c1ccc2ccc(OCCCCCSc3nc4ccccc4o3)cc2o1
InChIKey: BXEBBYSJMSRUFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 25370 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.45, ALogP 5.28, HBA 6, HBD 0, PSA 65.47, QED 0.24
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C3CCCCC3)ccc21
InChIKey: COBCQVWRHWNVNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.48, ALogP 5.02, HBA 4, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): COc1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1
InChIKey: BFJQKVCKQFQTHA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.77, ALogP 3.07, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1c[nH]c2cc(-c3ccccc3)cnc12
InChIKey: UGVHHIQFRFAWNN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3cc(Cl)nnc32)cc1
InChIKey: LCUKJODJUGZGEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.85, ALogP 4.05, HBA 6, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): Cn1c(Nc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O
InChIKey: IPTMTOJFGLXMQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.33, ALogP 2.19, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): Br.CN1CCOC(OCCCS)(c2ccc(-c3ccc4ccccc4c3)cc2)C1
InChIKey: PIKMBEIYKKLBTI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.55, ALogP 4.96, HBA 4, HBD 1, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(O)c1)C1CCc2nc(N)sc2C1
InChIKey: CVHFBMSYCSPBIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1.Cl
InChIKey: XMTKEGDGQPITTE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.99, ALogP 1.93, HBA 5, HBD 2, PSA 95.74, QED 0.7
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: FZAJMHAQPMAZRH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.36, ALogP 3.34, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: PJHNRJBKJDCYJO-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.5, ALogP -0.09, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ccncc4)C3)cc2OC)cc1
InChIKey: ABEFACCBCLLXBU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.49, ALogP 4.47, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)=C/C(=N/O)c2ccccc21
InChIKey: QRCYRTLCJFQTLT-XEXRALGBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.35, ALogP 4.69, HBA 5, HBD 3, PSA 90.79, QED 0.33
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: AHUDQFXYXAGUTH-PHLFQAOUSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 728.04, ALogP 5.6, HBA 8, HBD 4, PSA 160.35, QED 0.18
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(Br)c(N4CCNCC4)nc3n2)cc1Cl
InChIKey: HDILCLFZLLQMGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.74, ALogP 3.24, HBA 7, HBD 1, PSA 63.92, QED 0.66
Compound (SMILES): O=C(NCCc1cccc(Nc2ncnc3[nH]ccc23)c1)Nc1ccccc1
InChIKey: GGEZBZCPADOAPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.43, ALogP 4.07, HBA 4, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: UHWPAPQJAJGBDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1OCC(=O)Nc1cccnc1
InChIKey: ZNVSJSPLGCRTMY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.27, ALogP 2.55, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: ZOOAHNPDMLZNMO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.42, ALogP 5.28, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2
InChIKey: NZGWRTVGHIZQDX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.57, ALogP 3.09, HBA 6, HBD 0, PSA 58.14, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)C(C)C
InChIKey: BGHKAWSOJYADJD-XLNLLFMHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1870.41
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
InChIKey: BPMALYBQBZSLEG-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.51, ALogP 3.74, HBA 5, HBD 3, PSA 97.11, QED 0.45
Compound (SMILES): O=C(c1ccccn1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIKey: XWZXSKJTJMAUGP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 2.9, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): C[C@@H](C(=O)Nc1cc(-c2cccc(Cl)c2)no1)[C@@H]1CCN(C#N)C1
InChIKey: MLSIFLHNCUDDIH-DGCLKSJQSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.8, ALogP 3.37, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nccc(NCc2ccccc2)n1
InChIKey: PYTWQMRPRYMMCE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.42, ALogP 3.44, HBA 5, HBD 2, PSA 85.83, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: HZVGBWBVVRIGJW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.55, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c(F)cccc12
InChIKey: NYBBKZPDXHQHTJ-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.42, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: LJJFRDYJWSRAOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 90760 nM (pChEMBL 4.039999961853027)
Descriptors: MW 455.56, ALogP 3.52, HBA 6, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): Cc1cnn(C(=O)N(C)CCN(C)Cc2cccc(OCc3ccccc3)c2)c1
InChIKey: VTNRTCMDBFWJQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.5, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3
InChIKey: MKPUNAONBMYMOE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIKey: GPHILACXNMTZEE-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 337.45, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.86
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UUDZAOFNZRPUNU-WFCMUKMFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1770.03
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5cc(Br)cc(Br)c5)cccc4o3)c2c1
InChIKey: PLCNWFXJRXGTOE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as increase in mitoxantrone accumulation incubated for 30 mins by flow cytometric method
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 626.3, ALogP 6.36, HBA 5, HBD 2, PSA 93.56, QED 0.21
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIKey: MQUZUUMMOSFPRM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 45670 nM (pChEMBL 4.340000152587891)
Descriptors: MW 328.42, ALogP 3.25, HBA 4, HBD 1, PSA 69.96, QED 0.8
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12
InChIKey: MOWNMIBIMCTQLI-WEVVVXLNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.88, ALogP 5.1, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1C(=O)N[C@@H]1CCN(C#N)C1
InChIKey: ZJFNEBISFHZYQT-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BVKYNYHBJUMZSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.55, ALogP 4.07, HBA 7, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccnc(OC3CCC3)c12
InChIKey: CQHYLMYNXDBBAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 203.24, ALogP 2.2, HBA 3, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5c(=O)[nH]ccc5c4)ccc3s1)CCNC2
InChIKey: CYHOIDDGAGOPQB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.72, ALogP 4.74, HBA 8, HBD 4, PSA 108.14, QED 0.19
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccncc1Cl
InChIKey: YOHLXLXTZIRRQL-CYBMUJFWSA-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 356.81, ALogP 2.7, HBA 5, HBD 1, PSA 78.25, QED 0.85
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccccc2C#N)c1=O
InChIKey: VSCGDEDLDDOLCU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 2.66, HBA 6, HBD 1, PSA 97.01, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: RGPJJWDHHVVIEM-MMYICMJWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 917.17, ALogP -1.39, HBA 11, HBD 12, PSA 340.61, QED 0.03
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)cc1
InChIKey: CELFRCHPJSSCQD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.97, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)n2)cc1
InChIKey: HJCJRSPCSZPHGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 1.86, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(Cl)cccc3[nH]2)n1
InChIKey: VTLOIXAONSAVNQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 442.88, ALogP 3.04, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(C(=O)N2CCN(Cc3ccc(OC4CCNCC4)c(Cl)c3)CC2)o1
InChIKey: XQRIRXFOYKJRHF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.09, ALogP 5.48, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1
InChIKey: AKJBWYMSMIDPOY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.44, ALogP 2.8, HBA 6, HBD 2, PSA 110.02, QED 0.55
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CCQZNGVTACLZPG-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.61, ALogP 4.06, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN[C@@H]2C
InChIKey: PWPBHLSZCBPMRC-CYBMUJFWSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 430.6, ALogP 3.8, HBA 7, HBD 3, PSA 75.28, QED 0.47
Compound (SMILES): COc1ccc(/C=C2/SC(Nc3ccc(OS(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: ZULWPYCDBWQARE-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.46, ALogP 2.36, HBA 7, HBD 2, PSA 120.08, QED 0.73
Compound (SMILES): CCCn1c(SCc2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IIGZWIAVMWXDIC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.4, ALogP 2.26, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): Cc1cccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: BZXWKKMEMXJESZ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.42, ALogP 1.3, HBA 6, HBD 4, PSA 121.17, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)ncc2F)cc1Cl
InChIKey: FBUAEPXGEQDSDG-TXEJJXNPSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.85, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.86
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccnnc2)CC1
InChIKey: NZHYGZQTOBOZKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.03, HBA 8, HBD 0, PSA 95.94, QED 0.73
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C#N)cc2)CC1
InChIKey: CMMBAZNRQYFLFC-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 250.35, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3nnc(CC(C)C)s3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: XDBJWDBPBPVYOX-NTISSMGPSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 517.05, ALogP 6.21, HBA 7, HBD 2, PSA 118.21, QED 0.31
Compound (SMILES): CCC(C#N)C1CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: BSPRUMYPMHWZJV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.44, ALogP 1.31, HBA 8, HBD 1, PSA 124.97, QED 0.71