lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1C(=O)C/C(=C\c2ccccc2)C1=O)NO
InChIKey: ATFSHRCFTWALEY-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 181.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 288.3, ALogP 1.11, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: GKMWSAWIKNLTDH-YKSWZLAUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.68, ALogP 3.39, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): O=C1CCC2(CC(c3ccccc3[N+](=O)[O-])=NO2)C(=O)N1
InChIKey: RDQBZCUTPQCLBV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 289.25, ALogP 0.89, HBA 6, HBD 1, PSA 110.9, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CNCCO)C2)c(OC(F)F)n1
InChIKey: PMNFCSAPCWOOEH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 476.52, ALogP 2.42, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)C2)c1
InChIKey: WFFPZDLJIKAVIG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.42, ALogP 3.24, HBA 5, HBD 2, PSA 105.39, QED 0.68
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)N1Cc2ccc(Cl)cc2C1
InChIKey: DYYYETKSMJAASF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.8, ALogP 3.81, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(c3ccccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XURRUJZDVGZAGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 3.26, HBA 5, HBD 1, PSA 65.9, QED 0.83
Compound (SMILES): Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: UMBVJQNNDSIGEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 513, ALogP 5.35, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
InChIKey: GRDWUDZBHWHLSH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 336.48, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: QTIBMCCSOCFGPN-ZTZADCATSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1244.42
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(C(F)F)c1
InChIKey: QDLASPIDTNFGNA-RYHZLLSESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.6, ALogP 5.58, HBA 5, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JULQEASKFBONHK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.45, ALogP 6.69, HBA 2, HBD 3, PSA 56.92, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: HXBKUCHUIMKOFP-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.6, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: JBQIBYYUFQBHIQ-BWENYBOQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 467.5, ALogP 3.03, HBA 8, HBD 1, PSA 99.75, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3cnn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: FLDFFTZFDJLTJV-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 3.58, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): O=C(O)C1CCN(CCCCOc2cccc(-c3cccc(COc4cc(OCc5ccc6nonc6c5)c(CN[C@H](CO)C(=O)O)cc4Cl)c3Cl)c2)CC1
InChIKey: YXUNDVRWIGVOFU-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 793.7, ALogP 6.85, HBA 11, HBD 4, PSA 176.71, QED 0.06
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccc(OC(F)(F)F)cc4)s3)cc2)S1
InChIKey: NZSZJOLWLWHJKS-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.55, ALogP 5.31, HBA 9, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): C=CC(=O)NCc1ccc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: UXFCROQDHASCPV-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 391.48, ALogP 2.14, HBA 7, HBD 2, PSA 101.96, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]c(C)c(C)c45)CC3)c2)cc1
InChIKey: BJLGGRFJWDFWQM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.55, ALogP 5.57, HBA 4, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): CC(C)(C)C1CC2(C1)NC(=O)N(c1cncc(F)c1)C2=O
InChIKey: JVGTXZWPFCLWBU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 291.33, ALogP 2.47, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CCn1nnnc1Cn1c(=O)[nH]/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIKey: WQYWUTMBHBBLCS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.9, ALogP 1.63, HBA 11, HBD 1, PSA 133.57, QED 0.32
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ALUGMAFCICEWDO-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1190.42
Compound (SMILES): COc1ccc(C)c(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: WXAYUAOYRHPXBF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(N)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: CQUNTYCGLAYYCP-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 522.41, ALogP 2.86, HBA 11, HBD 3, PSA 128.54, QED 0.42
Compound (SMILES): Cc1cc2ccccc2c2c1OP(=O)(O)Oc1c(C)cc3ccccc3c1-2
InChIKey: CPPHRGAOJUWAOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.35, ALogP 6.15, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)cc1
InChIKey: YQYFDSNGSUNBGU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase I (unknown origin)
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.55, ALogP 5.03, HBA 4, HBD 5, PSA 102.07, QED 0.19
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c([nH]c5ccccc45)C3)ncn2)CC1
InChIKey: RUILVENRLKOEQO-IBGZPJMESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 expressed in HEK293 cells coexpressing MEP50 incubated for 60 mins by chemiluminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.6, ALogP 1.53, HBA 7, HBD 4, PSA 126.48, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-FLMLWOEHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCc1cc(O)cc(=O)[nH]1
InChIKey: BHNWVUGJUGNVKK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.32, ALogP 1.7, HBA 4, HBD 2, PSA 90.47, QED 0.65
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCCCO1
InChIKey: WQUJAKXZXLBAOG-XGAFWQRZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 481, ALogP 5.04, HBA 7, HBD 0, PSA 71.29, QED 0.52
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2C(=O)O)c2ccccc12)C(=O)O
InChIKey: CBLWAIBVIATVEI-FMIVXFBMSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat RBE4 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.31, ALogP 3.32, HBA 4, HBD 2, PSA 103.32, QED 0.56
Compound (SMILES): COc1ccccc1CCNCc1ccc(OCc2ccccc2)cc1
InChIKey: FTLUKUDSAHASHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: RANSMASOMRJYFY-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 615.16, ALogP 5.39, HBA 8, HBD 3, PSA 129.95, QED 0.19
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: BBQVZHIHIVJRIC-NRFANRHFSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 450.55, ALogP 3.95, HBA 6, HBD 1, PSA 88.24, QED 0.51
Compound (SMILES): COc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: UEIFAYLECLFYIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.44, ALogP 2.47, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1Br
InChIKey: BETLSQPEQWSNCA-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 521.42, ALogP 4.64, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNCCN4CCCCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: INXBIHGKWQUGEO-PSXMRANNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 778.73, ALogP 6.73, HBA 11, HBD 4, PSA 151.44, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(N)=O
InChIKey: MUKOLXNJYAAIFS-GHOFYDJASA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2092.29
Compound (SMILES): O=C1NC2(CC(c3ccccc3)C2)C(=O)N1c1cncc2ccccc12
InChIKey: BWBPGOKJGLWQEA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.39, ALogP 3.61, HBA 3, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CC(C)COc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: JTWBDXLPIULPHX-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.42, ALogP 3.57, HBA 5, HBD 0, PSA 50.03, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DOVBYLDJNNTHRJ-HAYALECJSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2265.62
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)O)cc1
InChIKey: LLLRKPJCTLQGIS-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 317.74, ALogP 2.27, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): CCOC(=O)ONC(=O)CCCc1ccccc1
InChIKey: ORCHZWXEPSOMDD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 251.28, ALogP 2.21, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)cnn2c1
InChIKey: DEQCXGYERMCXNL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.5, ALogP 2.94, HBA 9, HBD 1, PSA 107.94, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccc(F)cc4F)c3c2)COc2ccccc21
InChIKey: CYEBDDNRTUKKAK-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(C)c(Oc4ccc5c(c4)ncn5C)c(F)c3)c3c(C)ncnc31)C2
InChIKey: GUWPCBYWKKXIQR-ZBYYUNFXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.63, ALogP 5.81, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1ccc(O)cc1O
InChIKey: OKBYKXMEWVMJMK-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.46, ALogP 5.02, HBA 4, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-n2ccnc2)c(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: FAMYTNKYSRKDSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(=O)OC)cc4)cc4ccccc4c2-3)cc1
InChIKey: REEQPKGCERGFRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 616.56, ALogP 8.44, HBA 7, HBD 1, PSA 108.36, QED 0.16
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIKey: JIQXRQUUNNALRN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): O=C(NCc1cn(CC(=O)N2CCCCC2)c2ccc(F)cc12)Nc1ccc(F)cc1F
InChIKey: FLFLTGLGXSUAAJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.46, ALogP 4.39, HBA 3, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6c(F)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: OZGPYLPBDKJVJR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 1067.8 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.03, ALogP 6.63, HBA 6, HBD 1, PSA 80.73, QED 0.28
Compound (SMILES): CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YLPDRZAOQZZZHK-UIJPVKIYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.49, ALogP 2.96, HBA 5, HBD 1, PSA 92.83, QED 0.82
Compound (SMILES): CCC[C@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: RPYLMQHUIHSMPX-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 485.57, ALogP 5.39, HBA 7, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): CCCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: ZFMXIEZVCLVVQW-SECBINFHSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.37, ALogP 2.79, HBA 6, HBD 2, PSA 81.59, QED 0.81
Compound (SMILES): CCCn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: PAKOXCFOWUQLNK-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 280.37, ALogP 4.05, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC(F)F)c1
InChIKey: XRGYVRUFNLDEOA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.46, ALogP 4.77, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): COc1cc(F)ccc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: MSXQZRDPWGXTHR-BGXQRSTCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.48, ALogP 3.69, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ncc3c(n2)CCN(C[C@H](O)c2ccc4c(c2)COC4=O)C3)cc1F
InChIKey: IMAWIKYXBYXSGW-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.44, ALogP 2.92, HBA 7, HBD 1, PSA 99.34, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccc(F)cn4)nc3N)cc2)CC1
InChIKey: XIYZNYKXIBINGW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.47, ALogP 2.28, HBA 8, HBD 1, PSA 93.17, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc3ccc(=O)n(-c4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: VIBXCDAHAZBYOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 481.48, ALogP 4.54, HBA 7, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(Cl)cc3)cc3ccccc3c2-c2c(c(-c3ccc(Cl)cc3)cc3ccccc23)O1
InChIKey: WHRXFMNUFLRKPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 569.38, ALogP 10.17, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: IKJWZNYZIYQQMZ-PLNGDYQASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: APTHLSASJXHTAY-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1c[nH]c2cc(F)ccc12
InChIKey: JBZLTSSTXLLGRY-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.49, ALogP 6.23, HBA 2, HBD 1, PSA 19.03, QED 0.44
Compound (SMILES): NC(=O)c1cncc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c1
InChIKey: MWTBZAOMUBHIAG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 157.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.41, ALogP 3.88, HBA 4, HBD 1, PSA 85.52, QED 0.65
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCCCC3)cc1C2=O
InChIKey: AAHMVLFREHGEDA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.46, ALogP 2.43, HBA 7, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): c1ccc(Oc2ccc(-c3ccn[nH]3)cc2)nc1
InChIKey: ZCJLVLDBUSXCHE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 3.26, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NOC(=O)OCc1ccccc1
InChIKey: DWBTYANYURRMSQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.42, ALogP 4.59, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1)NC1CC1
InChIKey: UMNQDFZYJWXMMB-MOSHPQCFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 384.44, ALogP 4.46, HBA 2, HBD 4, PSA 86.02, QED 0.5
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Sc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: XQGHYFPZNRPPOG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.53, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O
InChIKey: FMCIXPLSMRUUJC-IYBFNMOPSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1298.43
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: BDBHPZBSPHELRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 6.66, HBA 6, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cc(Sc3cc(C(F)(F)F)ccn3)ccc2O)CC1
InChIKey: LJRJXXNXILDUTB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.53, ALogP 5.76, HBA 5, HBD 2, PSA 73.66, QED 0.48
Compound (SMILES): Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)o1
InChIKey: FDYURKPWOPRSMM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 255.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 0, PSA 59.98, QED 0.53
Compound (SMILES): O=C(CCCCCCCCCCn1cc(CNc2ccc([N+](=O)[O-])c3nonc23)nn1)NCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCCHKJQKLMKTSV-LYEYGOFSSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2234.05
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-n4ccnn4)c3)nc12
InChIKey: VRLDGUQGHIEJIF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.38, ALogP 2.5, HBA 9, HBD 2, PSA 108.75, QED 0.56
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: JZMZNOFEMDPCKX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): Nc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIKey: UXKUVVLYCJIDAK-DZQJYWQESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.38, ALogP 2.2, HBA 11, HBD 4, PSA 139.54, QED 0.38
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccncn1)c1ccc(-c2ccc(OC(C)C)nc2)cc1
InChIKey: XELIXGHDBMJDQI-RKNIQEAPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.59, ALogP 3.82, HBA 7, HBD 1, PSA 103.46, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIKey: HFXYLGFAPGBQBC-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein labeled polyGAT peptide substrate incubated for 30 mins in presence of ATP by time-resolved fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 352.4, ALogP 1.69, HBA 7, HBD 0, PSA 77.55, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIKey: YXEYBSRMEMOFNS-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.49, ALogP 3.64, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c2c2c1OCCO2
InChIKey: RYZPDFHBMIKLBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 565.53, ALogP 4.42, HBA 9, HBD 3, PSA 132.93, QED 0.19
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: LNIOTFQBQGLNBX-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc1C2=O
InChIKey: LYEVWUPXOAZIIR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.49, ALogP 2.82, HBA 8, HBD 1, PSA 95.75, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): c1ccc(Oc2ccc(-c3c[nH]cn3)cc2)cc1
InChIKey: XTRKXONZZLYWMT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 236.27, ALogP 3.87, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: RINXVLSBDIKZAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 168.24 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.91, ALogP 5.28, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UACFTYZIGPHKKN-MXTJQQBJSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1947.25
Compound (SMILES): CN(C)CCn1cnc(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)c1
InChIKey: CBBDEUXERUBTLD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.5, ALogP 2.43, HBA 12, HBD 2, PSA 129.81, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GMSABXWDTDDUPQ-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.35, ALogP 3.4, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H]3CCCCN3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJPNRKIYURKPFU-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.25, HBA 7, HBD 3, PSA 112.89, QED 0.46
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccncc2)CC1
InChIKey: LQAIVBNVYATZJA-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.43, ALogP 2.32, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): Cc1ncccc1-n1c(=O)c2nn(C)cc2c2ccc(C(F)(F)F)nc21
InChIKey: XJWITCGECFEBLD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.31, ALogP 2.99, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BRSAFVDQMOMDOC-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1684.93
Compound (SMILES): CCOc1cc([C@@H]2Oc3c(OCC)cc(CCCO)cc3[C@H]2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-GCJKJVERSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63