lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C@@H](C)C2)c(F)c1
InChIKey: AXEACVXVOQJBDU-KBPBESRZSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1cccc3c1C(C2)N(CCC)CC3
InChIKey: REMYZYRUNMOWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.49, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-QYCFUFEUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3cccc(Cl)c3Cl)oc2c1
InChIKey: YYFBHUWZZCHPQP-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.17, ALogP 5.37, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: CZJASGWYQJACLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.39, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@](C)(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HQADLGQGBOMIPT-RWNQQKCBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.58, ALogP 4.92, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC2CCCCC2)c1.Cl
InChIKey: DVPYPUDNYFLPHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.41, ALogP 2.7, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IJQQAHLJKAUYAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 216.29, ALogP 2.19, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: VWYPNDAAFAAPKM-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.53, ALogP 7.15, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): CCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: YJSLFWOCHXJRAJ-HNCPQSOCSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 1.27, HBA 7, HBD 3, PSA 110.85, QED 0.73
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: QMCXPLCODOYMLR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 462.49, ALogP 5.33, HBA 6, HBD 2, PSA 95.11, QED 0.36
Compound (SMILES): CC(=O)N1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1
InChIKey: UKWGECYKJWPSPU-JTJYXVOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.1, ALogP 2.54, HBA 7, HBD 2, PSA 141.92, QED 0.42
Compound (SMILES): C#CCSCC(NC(=O)CCCCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: RXQWRHWXBHZTCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 585.8, ALogP 6.19, HBA 7, HBD 3, PSA 96.01, QED 0.13
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cc[nH]n2)n2c(nc3ccccc32)N1
InChIKey: XEULQHHMTXTQKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.38, ALogP 3, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(F)c1
InChIKey: GCWSSIBLQDMCJL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.24, ALogP 2.93, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(Cl)c2)cc(OC)c1OC
InChIKey: LJOBASSHFJDCFT-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@H](O)C3
InChIKey: RNDNBGULZNCSNB-LYFQOWASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccncc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JTUOIEALQSHWMA-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 606.17, ALogP 6.86, HBA 6, HBD 1, PSA 67.71, QED 0.22
Compound (SMILES): O=C1c2ccccc2CN1c1cccnc1
InChIKey: SUAKEFHOAPROFH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(C)C
InChIKey: IRGRZBYEIHXSFV-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 306.39, ALogP 2.69, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2Cl)cc2cn(C3CCNCC3)nc12
InChIKey: PTFYMOBASRYXQT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.86, ALogP 3.29, HBA 5, HBD 1, PSA 51.85, QED 0.72
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1cccnc1
InChIKey: KPVUALUTIQDOIA-XFULWGLBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 338.24, ALogP 2.62, HBA 3, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: YTCIFQLCJOEGBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.57, ALogP 3.74, HBA 8, HBD 2, PSA 116.76, QED 0.55
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4(C)COC4)c3c2)c2cc[nH]c(=O)c21
InChIKey: RQFIIXNOVIBCBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.53, ALogP 2.9, HBA 6, HBD 2, PSA 98.12, QED 0.5
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1-c1ccn[nH]1
InChIKey: SWSOKXHQEVAGRC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 554.08, ALogP 4.45, HBA 8, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)Nc1ccccc1
InChIKey: CSJLGRKBPSECCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.61, ALogP 6.75, HBA 4, HBD 3, PSA 88.69, QED 0.22
Compound (SMILES): COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: ULTHNPFNYDDLIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)NC3CCCCC3)cc2)n1
InChIKey: QYAOLXACVZFCGN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.47, ALogP 4.19, HBA 7, HBD 2, PSA 116.16, QED 0.65
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ncc(C#N)cc4Cl)C3)ccc2nn1C
InChIKey: GDCYKVJHXHNICW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.85, ALogP 2, HBA 7, HBD 2, PSA 112.86, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cn1
InChIKey: SSBSZBDVULFKNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 167.23 nM (pChEMBL 6.78000020980835)
Descriptors: MW 332.34, ALogP 1.45, HBA 7, HBD 1, PSA 121.2, QED 0.77
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)[C@H]1F
InChIKey: NSDCEHRQFKNWGF-MNGNJOOVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.32, ALogP -0.52, HBA 8, HBD 4, PSA 116.32, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1nc2ccccc2[nH]1
InChIKey: YPOUHVGMPJOXSD-UDWIEESQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.35, ALogP 3.48, HBA 3, HBD 2, PSA 70.14, QED 0.45
Compound (SMILES): CCn1c2c(c3ccc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: NFTPBCDRDZYEND-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 331.38, ALogP 3.3, HBA 5, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: WHLLLVUHJLFZKX-KKQCDPINSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 57.96 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.65, ALogP 1.12, HBA 6, HBD 3, PSA 137.21, QED 0.33
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: UJWKIYQMVNRUNN-HARLFGEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 625.07, ALogP 3.91, HBA 6, HBD 3, PSA 120.75, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CNCCC3(F)F)nc12
InChIKey: QFKVQAHXWNDICZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.42, ALogP 3.19, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(C(=O)Nc3ccccc3)o2)cc1
InChIKey: MWZFTOCFTSVTTE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.42, ALogP 5.45, HBA 3, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): CCCCn1c2c(c3c(OC)cc(OC)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: MDUWDCYCLZBNIH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 20630 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.48, ALogP 4.39, HBA 6, HBD 0, PSA 58.28, QED 0.5
Compound (SMILES): CCOC(C)n1cc(-c2cnc(N)c(OC(C)c3cc(F)ccc3Cl)c2)cn1
InChIKey: GJJHXRIDXNYJST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.87, ALogP 5.01, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): O=C(COc1ccc(-c2cn(Cc3ccc(F)cc3)cc2-c2cc(C(=O)O)[nH]n2)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: UPUCPJFNZRSIAU-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 recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 554.53, ALogP 5.15, HBA 6, HBD 4, PSA 146.54, QED 0.19
Compound (SMILES): Cc1cc2cc(-c3ncc(C)n3Cc3ccccc3OCCCCCC(=O)O)ccc2o1
InChIKey: AUWIMRZAPWIYPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 432.52, ALogP 5.99, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KETZCULIMWCEFD-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.39, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C#N)cc1C(=O)N2
InChIKey: IHGBESNUZFNSNV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.54, ALogP 3.19, HBA 9, HBD 2, PSA 109.65, QED 0.59
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
InChIKey: IIRNBGZFEAGUTA-QLDDZSPUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 615.5, ALogP 0.02, HBA 12, HBD 7, PSA 234.01, QED 0.07
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCCCC2)c1F
InChIKey: HKLPVVFPFYKREM-AREMUKBSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.65, ALogP 4.11, HBA 4, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CCOC[C@H]2CC1(F)F
InChIKey: CLJYRTSUHFRECZ-WYRIXSBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2ccc(cc2)OCCCNC1=O
InChIKey: LQOJWQZTKADLAD-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 845.11, ALogP 0.53, HBA 11, HBD 9, PSA 250.56, QED 0.06
Compound (SMILES): CC(O)c1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)cc1
InChIKey: FSNBHIJYWMXLPZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.46, ALogP 2.69, HBA 8, HBD 1, PSA 84.89, QED 0.58
Compound (SMILES): CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: NCDPXQNZHDOIDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 252.28, ALogP 1.98, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1
InChIKey: XHPCPHJMLPWJID-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.52, ALogP 3.11, HBA 9, HBD 2, PSA 131.61, QED 0.52
Compound (SMILES): COc1cc(N2CC(Nc3ncnc4c3ccc3nnn(C)c34)C2)c(Cl)cn1
InChIKey: MPKRVNWGGQKMHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 396.84, ALogP 2.27, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1
InChIKey: XPLQYPBOHGHLFB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.54, ALogP 4.56, HBA 5, HBD 4, PSA 129.97, QED 0.23
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2cc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: YPJWOVXMYOJDOD-MMVMTREESA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 463.58, ALogP 4.51, HBA 5, HBD 2, PSA 75.82, QED 0.54
Compound (SMILES): COC(=O)C1=Cc2cc(C(=O)OC)ccc2OC(=O)C1
InChIKey: VKVMTJNTTFUPEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.24, ALogP 1.34, HBA 6, HBD 0, PSA 78.9, QED 0.6
Compound (SMILES): Fc1ccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)c(F)c1F
InChIKey: MTTMKLPETLFPMT-UJSWCEHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.52, ALogP 5.75, HBA 6, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1
InChIKey: PYEXJMBGOSOZHC-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 469.99, ALogP 4.7, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1nc2ccccc2o1
InChIKey: UTHWDMXSXZADCF-GZTJUZNOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.35, ALogP 2.53, HBA 5, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc(C(F)(F)F)c1
InChIKey: LNQMHGJWFRLAFL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.26, ALogP 2.51, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc4c3COB4O)ncc2C(F)(F)F)c1
InChIKey: PPCCQLHDZRYWRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.21
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: IMSGEXMLCNIYLT-UXHLAJHPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 505.62, ALogP 4.91, HBA 7, HBD 1, PSA 71.75, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: JRCPIIDXDIJIHX-XYPUQJIVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 872.17, ALogP 2.74, HBA 10, HBD 8, PSA 238.53, QED 0.08
Compound (SMILES): CS(=O)(=O)NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: QADATZOHXMBYFE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.2, ALogP 1.1, HBA 8, HBD 4, PSA 141.74, QED 0.25
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(C)O)CC2)c2ccccc12
InChIKey: OFNLBVMSPMQAEB-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 524.73, ALogP 4.64, HBA 6, HBD 3, PSA 90.36, QED 0.37
Compound (SMILES): CCOC(=O)c1cc([Se]c2ccccc2)c2ccccc2n1
InChIKey: SPKWDSKCMZSOON-UHFFFAOYSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Inhibition of Leishmania mexicana rCPB2.8 using Z-FR-AMC as substrate by spectrofluorometric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 356.28
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(C(F)(F)F)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: SDCXMWMUMBKYFK-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 64080 nM (pChEMBL 4.190000057220459)
Descriptors: MW 511.61, ALogP 7.02, HBA 4, HBD 1, PSA 29.43, QED 0.38
Compound (SMILES): CC(=O)N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C)cc1
InChIKey: NRMJIUNGTHZIEJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.08, HBA 3, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1C
InChIKey: ODVLKQYBUFOXJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.53, ALogP 4.08, HBA 6, HBD 0, PSA 63.38, QED 0.66
Compound (SMILES): N#Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1N1CC(O)C1
InChIKey: NXYJKWZELBMOGQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.55, ALogP 4.1, HBA 9, HBD 2, PSA 108.46, QED 0.53
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: JDGNBIOMGVKCOR-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 697.68, ALogP 5.83, HBA 9, HBD 2, PSA 155.59, QED 0.25
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1
InChIKey: JGGHIEGIOHIAGC-BTDFZRAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1047.24
Compound (SMILES): O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIKey: KOHUFVUIYUCFNG-PHDIDXHHSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of recombinant Escherichia coli VIM-1 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.98
Compound (SMILES): CN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
InChIKey: AIMDPLGOXOIQBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCCN(Cc2ccccc2)CC1
InChIKey: SVXSDANQUOGVHF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 345.45, ALogP 3.58, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: JJRQWDYTBOLVKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.52, ALogP 4.42, HBA 6, HBD 2, PSA 84.21, QED 0.46
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(O)cc1
InChIKey: PSVGRKJKBCOGAQ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.4, ALogP 2.97, HBA 6, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: UAMDHZJOGXWLGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.65, ALogP 2.39, HBA 6, HBD 2, PSA 122.87, QED 0.35
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)C2.O=C[O-]
InChIKey: HKPPIWQCMWINRK-CUFOPZHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 407.87, ALogP 5.07, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1cccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)c1
InChIKey: FXEUHDCDRKHKGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28
Compound (SMILES): Cn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: RXJQTLSBGIYEGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.33, ALogP 1.45, HBA 8, HBD 3, PSA 143.37, QED 0.6
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(F)CNC1
InChIKey: LBPLUUDMTWXBMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.96, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): c1cc(NC2CCCNC2)c2ccncc2c1
InChIKey: ALCJHEHAIODSCG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFKC as substrate measured by TR-FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 227.31, ALogP 2.4, HBA 3, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Cc1cnccc1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIKey: ZQPNNAKDHKLGBK-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc2c1
InChIKey: XPTPNOLAWYCTCK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.5, ALogP 2.94, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2F)cc2cn(C3CCNCC3)nc12
InChIKey: ASPUHMNPVOLVMC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.4, ALogP 2.77, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(N(C)C)cc1-3
InChIKey: BAXURZZYUIOFII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.45, ALogP 4.28, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cnc3n2CCC3)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: IGVKRFFAXWAUKB-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.47, ALogP 3.05, HBA 7, HBD 1, PSA 84.75, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)O1.[I-]
InChIKey: FPYOERQVOVHGLH-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: JRJLNFWLTBGCJQ-QRJOEMBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2Cc2ccc(F)cc2)c(C(F)F)c1F)C(F)(F)F
InChIKey: LRJKAYGDKHTSDL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 680.62, ALogP 6.55, HBA 8, HBD 2, PSA 135.28, QED 0.17
Compound (SMILES): NNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WVDCVJLTZCJMFH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 438.24, ALogP 0.42, HBA 9, HBD 5, PSA 167.76, QED 0.14
Compound (SMILES): COc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: DBTVACRPZBKPKW-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)cc1
InChIKey: IPXGBJBXPNSNFW-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 357.45, ALogP 3.09, HBA 3, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCS(C)(=O)=O)C4)C3)cnc12
InChIKey: OLALRJMAUPJFKD-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.54, ALogP 4.24, HBA 8, HBD 0, PSA 84.22, QED 0.43
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncncc12
InChIKey: ZCELUQDLBPHBLC-HMXCVIKNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 564.76, ALogP 4.37, HBA 8, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCF
InChIKey: JTXJOHIMMKHLOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 416.5, ALogP 2.89, HBA 6, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(N)n1
InChIKey: XETYHBVIWWJXFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.36, ALogP 2.79, HBA 6, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): C#CC(=O)N1CCCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: XIJUKXUEEJTWPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.41, ALogP 1.92, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
InChIKey: JBLCRBOBTLIFED-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 508.69, ALogP 4.27, HBA 6, HBD 2, PSA 79.36, QED 0.47