lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(F)ccc3[nH]2)cc1
InChIKey: UJWOCERNYCULDJ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.49, ALogP 3.14, HBA 4, HBD 4, PSA 95.25, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-SMNHOFDOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4C[C@H]5C[C@@H]4CO5)CC3)c12
InChIKey: MDSYPQCLEJWKME-KBUPBQIOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 2.43, HBA 5, HBD 1, PSA 63.27, QED 0.94
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C=O)CC1
InChIKey: QIXLMPUFBHHRPK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.74, ALogP 4.78, HBA 9, HBD 1, PSA 93.32, QED 0.27
Compound (SMILES): O=C(Nc1cc(F)ccc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: MLUCBNZUVZVZSJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Induction of human recombinant N-terminal GST tagged-ULK1 (1 to 649 residues) kinase activity expressed in baculovirus infected insect Sf9 cells using MBP as substrate after 60 mins by ADP-glo assay
Measurement: EC50 = 24.14 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.44, ALogP 6.67, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HCTJSELELLHDAA-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 1045.22
Compound (SMILES): O=c1cccc(/N=N/c2cccc(F)c2)cc1O
InChIKey: BSDXMFNVIJBICC-FOCLMDBBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.22, ALogP 3.31, HBA 4, HBD 1, PSA 62.02, QED 0.82
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c3CC(=O)NC4)nn2C2CCOCC2)C1
InChIKey: VHDHDYHHHUDYMV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.48, ALogP 1.98, HBA 5, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: XIMFWIRJXOUBJW-LJLRIERRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.07, ALogP 5.79, HBA 6, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)C(=O)CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: VBWOPNFOLDOQMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 78.32 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.41, ALogP 0.71, HBA 6, HBD 0, PSA 108.9, QED 0.71
Compound (SMILES): Cc1ccccc1C1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: LUQGMCFATGXFJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4c3N=Cc3ccccc3O4)cc2)CC1
InChIKey: OKWIWASJMNWODG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.5, ALogP 5.62, HBA 7, HBD 2, PSA 114.8, QED 0.29
Compound (SMILES): COc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1F
InChIKey: VILVVLWPHRVWPK-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 3, PSA 99.1, QED 0.49
Compound (SMILES): Cc1cc2nc(N3CCN(C)CC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: SEUCNONQNGHFAH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.9, ALogP 4.25, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HVPNFTRGBIFUKY-GJBVVGORSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 2021.61
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1
InChIKey: FCKVGBKDXHMKSL-GXDHUFHOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.31, ALogP 2.39, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): COCC(C)Oc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: UIMBHXKUXXJYIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.75, ALogP 5.3, HBA 10, HBD 1, PSA 133.36, QED 0.34
Compound (SMILES): COCCOc1cc2c(cc1OC)CCN(CC(=O)c1ccc(C)c(NC(=O)c3ccc4ccccc4n3)c1)C2
InChIKey: SVUXSDWFHXQHGJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 23240 nM (pChEMBL 4.630000114440918)
Descriptors: MW 539.63, ALogP 5.07, HBA 7, HBD 1, PSA 89.99, QED 0.22
Compound (SMILES): COC1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: AZTXNGBQBIWUIH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.51, ALogP 4.34, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): Cn1ccc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cnc21
InChIKey: QAUUDKFMRPRUCS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): Nc1ccc(-c2nn(C3CCc4ccccc4C3)c3ncnc(N)c23)cn1
InChIKey: IQQBAGSHZZQVKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 357.42, ALogP 2.78, HBA 7, HBD 2, PSA 108.53, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2c2ccccc2)cc1
InChIKey: ZEKZDFVXWKTDQE-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 420.85, ALogP 4.37, HBA 3, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): CC1C2Cc3ccc(NC=O)cc3C1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1CN1CC(C2CC2)N(C(C)=O)c2ccccc21
InChIKey: ZPDGQUMBUIPPPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1Cc2cc3ccoc3cc2[C@@]2(C)CCC[C@@](C)(C(=O)NCCCNC(=O)OC(C)(C)C)[C@H]12
InChIKey: GVHOIWNCJRBQRU-ALMNYQQGSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.65, ALogP 5.02, HBA 6, HBD 2, PSA 106.87, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCC(=O)NO)ccc34)n2)cn1
InChIKey: UHZVQVQDXDCANZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 492.54, ALogP 2.72, HBA 10, HBD 2, PSA 133.39, QED 0.18
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZQHFFBHBUTWQFS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.62, ALogP 5.09, HBA 4, HBD 1, PSA 62.54, QED 0.32
Compound (SMILES): O=C(CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZYJRDCUGBUTKKD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 477.49, ALogP 6.07, HBA 3, HBD 2, PSA 71.09, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
InChIKey: SLTGASQMUPNMPQ-JHTGIODLSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli BL21(DE3) Leucyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled leucine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 0.654 nM (pChEMBL 9.180000305175781)
Descriptors: MW 458.5, ALogP -1.62, HBA 12, HBD 5, PSA 204.91, QED 0.3
Compound (SMILES): c1ccc2c(NCCCCC[Se][Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QUFGTPYSVLYXQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 692.71
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1F)C2
InChIKey: JAXJTEWEPNDQLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): OC1CN(CCc2ccccc2)CCc2ccccc21
InChIKey: DCLXNOJGWJJAOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.37, ALogP 2.82, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Nc1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: YJQXKYKSVGTLJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.34, ALogP 4.08, HBA 6, HBD 2, PSA 107.22, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cc1
InChIKey: PRSGYDHKSWNSGX-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.4, ALogP 5.19, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(Nc5ccc(C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
InChIKey: OWTPWQUSKAAQEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 573.62, ALogP 4.24, HBA 11, HBD 3, PSA 154.87, QED 0.22
Compound (SMILES): O=C(O)c1cc(O)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: IJELEMMEYSIAFQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.27, ALogP 3.36, HBA 5, HBD 2, PSA 88.24, QED 0.76
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1Cl
InChIKey: KUEYXDAJFCBTFA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.29, ALogP 4.25, HBA 4, HBD 1, PSA 33.09, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIKey: WQLTVSVOUPTILH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.34, ALogP 2.78, HBA 6, HBD 1, PSA 101.5, QED 0.68
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: MQKLSSPZWMREEW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) by TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.33, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): CC1=C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: GLJNTGMICWRYRF-YDZHTSKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.61, ALogP 4.57, HBA 4, HBD 2, PSA 112.32, QED 0.47
Compound (SMILES): CN1C(=O)C(c2ccccc2)Oc2cc3c(cc21)OCO3
InChIKey: WOYJYJSZSDVLKR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.28, ALogP 2.51, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-MEMLXQNLSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): CC(C)CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: VGBKYUXZYOSUIC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.66, ALogP 5.32, HBA 7, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(F)c3scc(-c4ccccc4C)c3c2)cc1
InChIKey: FXSSGJSINDBWPD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.58, ALogP 6.46, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2cc[nH]c(=O)c2)CC3)c1
InChIKey: MBSIWFNHCVDLSN-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 615.71, ALogP 4.7, HBA 9, HBD 2, PSA 126.09, QED 0.26
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)sc2c1
InChIKey: JWGXUCOLUBTICO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.46, ALogP 5.34, HBA 6, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: ZRAKIYKWIWZNJS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.8, ALogP 4.83, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: VZWFUUUUCXTDJT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.78, ALogP 5.34, HBA 5, HBD 1, PSA 60.18, QED 0.51
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=C=S)cc2)n1
InChIKey: GCTHORYVLNGOSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: PMTCZGYPVZCNQI-PNUMOUSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 497.58, ALogP 3.6, HBA 5, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21
InChIKey: CZPLLQFPEKLFCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.55, ALogP 4.91, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(Cc3ncc[nH]3)c2)cc2c1OCC2)C(=O)O
InChIKey: WMOWXWKJCBCYGQ-QFIPXVFZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cnn(CCC(=O)O)c1
InChIKey: WYKWDGQGMIYCQD-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.3, ALogP 2.3, HBA 6, HBD 2, PSA 112.37, QED 0.68
Compound (SMILES): O=c1oc2ccccc2n1CC(O)c1ccc(Cl)cc1
InChIKey: KTELRTBVAHHUHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 50810 nM (pChEMBL 4.289999961853027)
Descriptors: MW 289.72, ALogP 2.98, HBA 4, HBD 1, PSA 55.37, QED 0.81
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SAEGVASGMTZGFI-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.66, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins in presence of 0.2 mg/ml BSA by LANCE TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: UMSZQYXOBMKPGY-GEFITEMGSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.73, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NO)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: KASAIFMBHLMNEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.44, ALogP 2.46, HBA 8, HBD 3, PSA 145.05, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@H](NC(=O)N3CC(O)C3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: BUSKWJWGVXSNQM-MAODMQOUSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.6, ALogP 3.34, HBA 7, HBD 5, PSA 122.64, QED 0.33
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCCc1ccccn1
InChIKey: MVVZMNYSRUDSGJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 21930 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.38, ALogP 2.6, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(\c1c(C)n(C)n(-c2ccccc2)c1=O)N1CCCCC1
InChIKey: GBXOHUMFIHIZMU-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 455.56, ALogP 4.1, HBA 6, HBD 0, PSA 62.84, QED 0.56
Compound (SMILES): Cc1nc2ccc(-c3ccnc4[nH]ccc34)cc2[nH]1
InChIKey: QQAICODXWLWSIN-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 215000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 248.29, ALogP 3.41, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UTKYWSZWPLGAFS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.35, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cn1cnc2ccc(-c3ccnc4[nH]ccc34)cc21
InChIKey: BUIIAZPSYOBAMY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.29, ALogP 3.12, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Cc1cnc2[nH]ccc2c1Cl
InChIKey: LIMOUCQGJZDFKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 166.61, ALogP 2.52, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): O=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIKey: GIZKBEAJKWOWLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.8, ALogP 2.63, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): Cl.NNc1ccc(C(=O)NCCCCCOc2ccc3c(c2)CC(CN2CCC(Cc4ccccc4)CC2)C3=O)cn1
InChIKey: YRTHQUFUOOVJDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 1 min by Ellman's method
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 555.72, ALogP 4.66, HBA 7, HBD 3, PSA 109.58, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: NXYHHIQZPMUETJ-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 240.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.59, ALogP 4.86, HBA 6, HBD 3, PSA 92.71, QED 0.29
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccc(OC)cc1O
InChIKey: XVYGFNMRBCRTQQ-YDZHTSKRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 472.5, ALogP 0.87, HBA 11, HBD 2, PSA 141.97, QED 0.33
Compound (SMILES): C=CC(=O)NCC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: BHFVFDLHKLCNQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 480.53, ALogP 3.29, HBA 7, HBD 3, PSA 124.16, QED 0.35
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccc(F)cc12
InChIKey: SAJSHWUIAQWICX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.21, ALogP 2.02, HBA 2, HBD 3, PSA 90.39, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)NCC4CCCO4)n3n2)cc1
InChIKey: NWFYNWCEVWAEEJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.52, ALogP 1.26, HBA 8, HBD 1, PSA 119.73, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cn1
InChIKey: SANJBWXXUGMOOM-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.3, ALogP 5.61, HBA 6, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: LNRMRFAGLGEVBC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.52, ALogP 4.15, HBA 8, HBD 2, PSA 106.1, QED 0.45
Compound (SMILES): N#Cc1ccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: PXSHEVDNNWAFCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.49, ALogP 2.55, HBA 9, HBD 2, PSA 126.23, QED 0.55
Compound (SMILES): CCN(CC)C[C@@H](C)NC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: YQKPETSYHYDYSV-MRXNPFEDSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccc(N(C)C)nc1)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: WHUPIGQQBVJVIP-XRKRLSELSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.5, ALogP 5.58, HBA 6, HBD 1, PSA 61.72, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIKey: BSCWVPNVBCOQFK-XVNBXDOJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.42, ALogP 2.8, HBA 5, HBD 1, PSA 80.76, QED 0.83
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RXHARIMYSGVERJ-FOIHEVJBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1899.88
Compound (SMILES): CN(C)c1noc2ccc(C3NCCOC3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: YWCJIHAXCJECKK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.56, ALogP 2.89, HBA 11, HBD 2, PSA 131.71, QED 0.36
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(CCO)CC1
InChIKey: CTLVUSZWCBBVES-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 476.65, ALogP 1.57, HBA 8, HBD 3, PSA 87.05, QED 0.31
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: BLNWVZLHGRFCFA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 467.36, ALogP 6.58, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
InChIKey: SASONORBLLZQOA-ZAHVXGADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 flip isoform expressed in Xenopus laevis oocytes assessed as inhibition of L-Glu-evoked currents under illumination with blue light at 470 nanometer at -80 mV membrane potential by two electrode voltage-clamp assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 765.02, ALogP 3.46, HBA 10, HBD 9, PSA 258.3, QED 0.03
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: FOCCPJOEDPOJRP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 6.38, HBA 3, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc2ccc(-c3cncc(C(F)(F)F)c3)nn12
InChIKey: VATJNEUIKZDXQW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.41, ALogP 2.27, HBA 7, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): CCC[C@@]1(C)N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: GDFHQFHLYUVXNW-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.9, ALogP 5.49, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIKey: FTLUCMWMNGOWPX-OPOLGWMESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.63, ALogP -0.03, HBA 9, HBD 5, PSA 200.67, QED 0.22
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: VOCWMGRIYMFSCC-MVORVNTJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.55, ALogP 2.2, HBA 8, HBD 1, PSA 124.04, QED 0.35
Compound (SMILES): O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: FZXZCTPXFSWULS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.36, ALogP 5.16, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1
InChIKey: SRVMCTQCWVQBNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.5, ALogP 3.93, HBA 5, HBD 0, PSA 64.64, QED 0.5
Compound (SMILES): COc1cccc(C2CN(C(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: UDSSBZPRTWIQPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 1, PSA 81.34, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1OC
InChIKey: YCHBBPYKSIETDT-UVTDQMKNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta5 chymotrypsin-like activity in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.4, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1Cc1ccc(Cl)cc1
InChIKey: BYGRCVQBNUKILG-UUOWRZLLSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.51, ALogP 4.48, HBA 6, HBD 2, PSA 77.31, QED 0.51
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(N(C)C)cc1
InChIKey: USBVMSPWPIHEDS-IFMALSPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 1, PSA 87.64, QED 0.54
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O
InChIKey: QJBIBQLIVCKLRL-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: PMPJBRQKPSKWGJ-JLOFFHGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 780.98, ALogP 4.85, HBA 9, HBD 3, PSA 169.44, QED 0.32