lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIKey: XBOLMLYFBGNUTA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 575.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.85, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): NCCOc1cccc2[nH]c(-c3n[nH]c4ccccc34)cc12
InChIKey: YEHNEKHTMAFDFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 292.34, ALogP 3.05, HBA 3, HBD 3, PSA 79.72, QED 0.54
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(OC)cc2)nn1
InChIKey: QBQJSLJVJJZHHJ-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 19349.2 nM (pChEMBL 4.710000038146973)
Descriptors: MW 535.73, ALogP 6.53, HBA 7, HBD 0, PSA 75.47, QED 0.38
Compound (SMILES): Cn1nccc1Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: WYLJJCDXYKRYTK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.45, ALogP 3.92, HBA 5, HBD 1, PSA 70.47, QED 0.58
Compound (SMILES): COc1ccc(C2CC(=O)Oc3ccc(O)cc32)cc1OC
InChIKey: KHSMGTGMAKODQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 2.85, HBA 5, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): CC1CN2CCNCc3ccc(Br)c1c32
InChIKey: NWDWRYLAZDYIBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 267.17, ALogP 2.48, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: DHCVPNWWXPVQPL-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.55, ALogP 2.68, HBA 9, HBD 3, PSA 106.09, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)CC1
InChIKey: GSSZLJQLTKOXPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.43, ALogP 2.47, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CCC(CC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2F)nc2ccc(C(=O)O)cc21
InChIKey: GFNQRULIGZXHBI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.51, ALogP 9.57, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ccncc3n2)c1
InChIKey: XEFZVZBFRMDJOZ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 479.54, ALogP 4.73, HBA 7, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2)cc1
InChIKey: AJOFJQPNFNJDEM-CCEZHUSRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 439.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.41, ALogP 4.71, HBA 4, HBD 0, PSA 87.24, QED 0.35
Compound (SMILES): Cc1ccc(-c2ncnc(Oc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: XTSZQTITDROREV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 3.23, HBA 5, HBD 3, PSA 105.11, QED 0.51
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-QCHDJOLESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccccc3Cl)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: XLVPOHUZLJDPJE-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 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 478.06, ALogP 6.65, HBA 4, HBD 1, PSA 29.43, QED 0.43
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIKey: LCTSAIASTIGUKO-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.44, ALogP 4.68, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): O=C(c1ccccc1Nc1ccccc1)N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: SJCXMSPWWXYJRX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.45, ALogP 5.19, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1cc2cc(NC(=O)CCCNCc3ccccc3)c(=O)oc2cc1OC
InChIKey: GNNIJJBFVPDBRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for every 30 sec for 5 mins by Ellman's method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.44, ALogP 3.32, HBA 6, HBD 2, PSA 89.8, QED 0.43
Compound (SMILES): CC1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: IMPMOBJZWFZYGR-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 315.72, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cn2nc(CNCCO)cnc2n1
InChIKey: SIYAOZFRXTVXSP-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.43, ALogP 2.85, HBA 6, HBD 2, PSA 75.34, QED 0.52
Compound (SMILES): COc1ccc(Nc2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)cc1OC
InChIKey: FGSGGHUMEKRFNY-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.5, ALogP 4.07, HBA 8, HBD 1, PSA 68.74, QED 0.69
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1
InChIKey: DRITZQUGSDWNJE-NYDSKATKSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIKey: WVIXCWOWBSFYJV-IZAXUBKRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.53, ALogP 4.39, HBA 4, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: UWHUYKGCGHNLEP-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIKey: JDQHNZWJEMDJDN-DKUWSORSSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 495.62, ALogP 4.08, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): COc1ccc2c3c1CCN3CCNC2
InChIKey: PWQKYNLQSJZLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.27, ALogP 1.16, HBA 3, HBD 1, PSA 24.5, QED 0.74
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4C)nc3c2)cc1
InChIKey: VSCIJSCXBNWBGH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 5.78, HBA 4, HBD 1, PSA 63.83, QED 0.37
Compound (SMILES): CN[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: PIJKTAGXVDAAAT-YFVNTRNASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 284.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3cccc(C(=O)O)c3)cc2)cc1
InChIKey: MROBOYWUGOBALA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 383.43, ALogP 2.78, HBA 4, HBD 3, PSA 117.69, QED 0.63
Compound (SMILES): CC(c1ncnc2[nH]ccc12)C1CCCCC1.Cl
InChIKey: LMUDLCFADSTXEF-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 229.33, ALogP 3.64, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)NCc1ccccc1
InChIKey: XJGBRMNMZPOORX-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 523.63, ALogP 6.43, HBA 4, HBD 3, PSA 88.69, QED 0.21
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by Discover X assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 855.63, ALogP 3.88, HBA 9, HBD 5, PSA 181.92, QED 0.13
Compound (SMILES): CN1CCN(c2nc(SCc3ccccc3)nc3nc(N)sc23)CC1
InChIKey: KASDKHRLLQYZNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 70630 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.52, ALogP 2.71, HBA 8, HBD 1, PSA 71.17, QED 0.56
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(Cl)c3c2)CC1
InChIKey: OWQIJUNESWBFTP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.98, ALogP 4.9, HBA 4, HBD 2, PSA 49.52, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QOJYDTMZLYYRCP-PUZWTLIVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.64, ALogP 3.76, HBA 5, HBD 3, PSA 100.35, QED 0.55
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc2ccccc2[nH]1
InChIKey: ZBHWAURAEMDNKH-GZTJUZNOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 269.35, ALogP 3.46, HBA 2, HBD 2, PSA 57.25, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)C)c1F
InChIKey: JVAMAQLUVPYFRN-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 494.57, ALogP 3.35, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CC1
InChIKey: CEBWOCXAFHGJAJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 302.73, ALogP 2.58, HBA 7, HBD 1, PSA 91.74, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cn(C3CCNCC3)nc12
InChIKey: OMBNJGVWAWYWRQ-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.41, ALogP 2.63, HBA 5, HBD 1, PSA 51.85, QED 0.79
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccc(F)cn4)C3)n2-c2ccccc2F)n1
InChIKey: BVKOWESRQTZUCM-JCNLHEQBSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.46, ALogP 3.99, HBA 6, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)ccc(Cl)c2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: BIJNDSMKJLYXSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 454.34, ALogP 4.83, HBA 6, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: GGEFNKYUDAADPY-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 445.5, ALogP 3.67, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: MIIOBHGQUATGFU-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.56, ALogP 5.28, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2F)C1
InChIKey: VYTWZXZZBQUQMR-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.45, ALogP 3.5, HBA 8, HBD 1, PSA 118.07, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1O
InChIKey: VWLZNWHLLRBYJY-PUZWTLIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 603.65, ALogP 2.09, HBA 10, HBD 4, PSA 188.77, QED 0.16
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCCB(O)O
InChIKey: XIEAQQGNISCWOO-DKIAZLNASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 256.11
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: JEWZURJNYGWMQD-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 = 43.27 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.5, ALogP 2.72, HBA 9, HBD 2, PSA 131.61, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: VLTXEUCGBCOLBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.9, ALogP 6.1, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(/C=N/N3CC(=O)N(CCC4CCN(Cc5ccccc5)CC4)C3=O)o2)cc1
InChIKey: RYLYBQQKQZYJAO-NDZAJKAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.6, ALogP 4.86, HBA 6, HBD 0, PSA 78.59, QED 0.31
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1
InChIKey: RFEDIUPOYRAACU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.46, ALogP 5.14, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: YOODCUVAOWQGPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.62, ALogP 5.43, HBA 4, HBD 2, PSA 67.79, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NCC(=O)N2CCOCC2)C2CC2)cc1
InChIKey: KALRDGMQQUVEDE-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.65, ALogP 1.27, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): CN1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: LYMIUTLVAAOMIF-WYFGTUCQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.14
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: YTNMJOGCQYZJTG-RWMGKKTHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1751.11
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCCN(Cc2ccccc2)CC1
InChIKey: OMVJEGIHFMHTLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: WHLNBTOYBFTQBQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 539.58, ALogP 4.39, HBA 6, HBD 0, PSA 61.68, QED 0.39
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C)cc4C)cn3c2)cc1
InChIKey: CSYVYBZYXYXJAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 438.53, ALogP 5.78, HBA 4, HBD 1, PSA 63.83, QED 0.37
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: QRNBVQVYYYFGKJ-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 3.16, HBA 9, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: NRJFUDKXQCGKAJ-RMVXJCQISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1839.22
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cc(Cl)ccc2O)oc2cccc(O)c12
InChIKey: RYAOVFHFAHNODH-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 344.75, ALogP 3.57, HBA 5, HBD 3, PSA 95.06, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)CC1
InChIKey: SGZRSZNSXCGZHQ-UYRXBGFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 468.56, ALogP 3.39, HBA 7, HBD 0, PSA 87, QED 0.29
Compound (SMILES): CN1N=CC2C1C(O)=C(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)C(=O)N2CCCCF
InChIKey: JSKGAXNBYBJWRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.51, ALogP 1.26, HBA 6, HBD 3, PSA 105.47, QED 0.43
Compound (SMILES): Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C2CCN(S(C)(=O)=O)CC2)ns1
InChIKey: RXEPTVLJQLRTNX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 555.71, ALogP 4.86, HBA 11, HBD 1, PSA 123.09, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)O1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VIGYPTFQIDCVKK-PEWBXTNBSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1534.81
Compound (SMILES): CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1
InChIKey: SPQHQXINNKFZLD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.56, ALogP 2.54, HBA 8, HBD 1, PSA 105.9, QED 0.59
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: DZHZISUSQMPBJQ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.46, ALogP 5.14, HBA 4, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: MIVAZVMVBOSSKJ-MTIDIVMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.46, ALogP 4.71, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1cccnc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: QPJJHFXCAQXJRK-VEEOACQBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 608.79, ALogP 6.42, HBA 7, HBD 2, PSA 113.1, QED 0.16
Compound (SMILES): Cc1nn(-c2ncccn2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: VCXZVSQTBWVYDT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.34, ALogP 2.46, HBA 7, HBD 1, PSA 93.79, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(N5CCOCC5)c4)c(C)nc23)C1
InChIKey: AIBQBESRCOODHO-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.54, ALogP 2.56, HBA 7, HBD 1, PSA 75, QED 0.68
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C(CC#N)C1
InChIKey: RLJSMIWBAARLNS-BBMPLOMVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 551.7, ALogP 3.78, HBA 8, HBD 0, PSA 88.83, QED 0.41
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC(C)(C)CF)c(Cl)c2Cl)s1
InChIKey: NXOMRNWMDOOLKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 645.55, ALogP 4.52, HBA 7, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): CNC(=O)c1coc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: VWUODDGAALKVTL-DZKIICNBSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.51, ALogP -0.77, HBA 10, HBD 4, PSA 208.41, QED 0.31
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(O)c1
InChIKey: CXWOEXBOSLHVIG-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) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.4, ALogP 2.97, HBA 6, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): C[N+]1([O-])CCc2c[nH]c3ccc(O)c(c23)C1
InChIKey: WVMOSIYLIYRNPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 218.26, ALogP 1.87, HBA 2, HBD 2, PSA 59.08, QED 0.52
Compound (SMILES): CN(C1CCN(c2n[nH]c(N)n2)CC1)[C@H](COc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIKey: TWHZUPHLCCRRBF-FQEVSTJZSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.42, ALogP 4.28, HBA 6, HBD 2, PSA 83.3, QED 0.51
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nn(C)c(C)c4c3N)C2)c(Cl)cn1
InChIKey: OIQKUMPIYFHKIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.87, ALogP 2.14, HBA 7, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: IBLGWKRPXIYZQN-KOMQPUFPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.46, ALogP 5.3, HBA 6, HBD 4, PSA 130.23, QED 0.29
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)co1
InChIKey: KQWOBWMNPNSGDQ-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.54, ALogP 5.84, HBA 7, HBD 1, PSA 94.32, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1
InChIKey: QPXGPLCMDWOSJQ-XTJBDQBJSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.46
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(C(F)(F)F)cc4)n3)cc2)nc1
InChIKey: OEUIIKNJVOUWTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 560.58, ALogP 5.11, HBA 9, HBD 2, PSA 126.83, QED 0.16
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1OCC
InChIKey: MUABTPGBUZMTGF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 306.39, ALogP 2.84, HBA 6, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1Cl)C(=O)NCCc1ccccc1
InChIKey: RMOHFFYQGRHIJF-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCCCCCC/C=C/C(C)=C/C=C/C(=O)O
InChIKey: UHMHCQLRUOWPKJ-OBZGEHOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 236.35, ALogP 4.49, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(=O)O)cc2)oc2ccccc12
InChIKey: IIEWIZUCBAJMCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): COc1cccc(COc2ccc(C(=O)N[C@H](C(=O)NCc3ccc(NC(=N)N)cc3)c3ccc(OCc4ccccc4)cc3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: IOWGAVFOYNZLTB-XLQCLRHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 643.74, ALogP 5.95, HBA 6, HBD 5, PSA 147.79, QED 0.07
Compound (SMILES): Cc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
InChIKey: GCPXYBVMISMYPI-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.41, ALogP 3.25, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): COc1ccc(C[C@@]2(O)OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
InChIKey: KTPNFJXQSIEHSP-BKMJKUGQSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 842.95, ALogP 7.2, HBA 7, HBD 3, PSA 105.45, QED 0.22
Compound (SMILES): O=C(NO)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: FNLVSCWFJYBGRG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.75, ALogP 2.82, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CCN(C)c1nc(N(C)C2CCNCC2)nc2ccsc12
InChIKey: UIIKBOIWCDPYLN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 305.45, ALogP 2.34, HBA 6, HBD 1, PSA 44.29, QED 0.94
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(Cl)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O
InChIKey: YBDMLCZZFCXIHA-MRXNPFEDSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.91, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCC(N2CCc3ccccc3C2)C1
InChIKey: LACZYCKWRKMDPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 3.44, HBA 2, HBD 1, PSA 39.34, QED 0.77
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CCl)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
InChIKey: LDXGVWMPOIOESR-DONKYKGPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 469.02, ALogP 3.92, HBA 6, HBD 2, PSA 93.06, QED 0.33
Compound (SMILES): CC(=O)NCc1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1
InChIKey: GFZQFVILIUGEJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 343.81, ALogP 3.27, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): c1cc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)cs1
InChIKey: IFGGSJDREODUKH-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.39, ALogP 3.7, HBA 4, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)cc2c1=O
InChIKey: UXXGXCQQOSXATC-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 576.46, ALogP 3.96, HBA 8, HBD 2, PSA 132.28, QED 0.32
Compound (SMILES): O=c1oc(-c2ccc(O)cc2)cc(Cc2ccc(O)cc2)c1Cc1ccc(O)cc1O
InChIKey: ALOKGBOHBCZWBY-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense C-terminal full length rhodesain expressed in Pichia pastoris using Cbz-PheArg-AMC as substrate measured every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.43, ALogP 4.31, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): CCc1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: GFLDSNIRKKMYNR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.54, ALogP 6.18, HBA 7, HBD 1, PSA 59.93, QED 0.4
Compound (SMILES): CC1(C)CC[N+](C)(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21.[I-]
InChIKey: LTAUGIKCUNGUQE-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.45, ALogP 4.49, HBA 3, HBD 2, PSA 84.27, QED 0.47