lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OCC2CC2)s1
InChIKey: OXNYXRUDWDXWOZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.62, ALogP 4.68, HBA 7, HBD 1, PSA 90.29, QED 0.49
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: VOSFWDZWOGANJL-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.42, ALogP 4.51, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: BJKWAQGXAVDGLG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 673.74, ALogP 6.22, HBA 8, HBD 2, PSA 109.83, QED 0.23
Compound (SMILES): CC(C)(c1cc(-c2cnc(N)cc2F)nc(N2CCOCC2)n1)S(C)(=O)=O
InChIKey: HJYKEVNNEZVQAE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.46, ALogP 1.38, HBA 8, HBD 1, PSA 111.3, QED 0.83
Compound (SMILES): NC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: UCZXSTDUJODSMR-CZIWCDLHSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.42, ALogP 4.2, HBA 4, HBD 3, PSA 102.68, QED 0.63
Compound (SMILES): CSc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: NCZZCKGWTNVTNL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.41, ALogP 3.49, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=c1c2cc(F)ccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: NQFRMWXJZDYGBL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 420.42, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1
InChIKey: FTAFQADCGCSJAH-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 474.39, ALogP 2.39, HBA 6, HBD 2, PSA 106.78, QED 0.62
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2CC2CC2)C1
InChIKey: MPXKOIKIRQBXKT-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 334.42, ALogP 3.35, HBA 3, HBD 1, PSA 53.92, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](Cc2cccnc2)N(Cc2ccc(C(=O)O)cc2)C(=O)c2ccc(Cl)cc21
InChIKey: NFVCXYRJOLISDM-OAQYLSRUSA-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 449.89, ALogP 3.66, HBA 4, HBD 1, PSA 90.81, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: CEFLZZPUAZSXKF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 427.55, ALogP 4.13, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: XHAULSCHFWJLIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): CC(C)=CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: YWIJQAKVKLLERX-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.97, ALogP 4.87, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CCC(Cc1cn(CC=C(C)CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUBVZNRGWUCDKV-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): CCCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: CGSXTSJTXZLELU-WKILWMFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.96, ALogP 4.71, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
InChIKey: VDUNEFVYKGXIEE-MOAPDNCFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 4.81, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)C2C1
InChIKey: JFACETXYABVHFD-RKHSXEAASA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MAGL expressed in Escherichia coli using 2-AG as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2cccc(Cl)c2)cs1
InChIKey: XTBUFGPHPYLNSX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 295.75, ALogP 2.18, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCN=C=S
InChIKey: VIPXCTZOJNIPQS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.5, ALogP 6.18, HBA 2, HBD 0, PSA 12.36, QED 0.21
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccc(F)c4)cc3)ccc2n1
InChIKey: SXTABGSSQYSTFD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.49, ALogP 3.52, HBA 6, HBD 4, PSA 118.95, QED 0.36
Compound (SMILES): COc1cc(OC)cc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c1
InChIKey: LUHQRHGHXGUSNK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.48, ALogP 1.75, HBA 8, HBD 4, PSA 152.47, QED 0.43
Compound (SMILES): CCOC(=O)c1c(COc2cc3c(C(=O)OCc4ccc(OCOC)cc4)c(C)oc3cc2OC)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[Na+]
InChIKey: YWJNWJFOWKCJDX-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 700.67, ALogP 5.78, HBA 14, HBD 1, PSA 188.63, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1
InChIKey: LOURBMRICXECGF-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.29, ALogP 3.24, HBA 5, HBD 2, PSA 107.69, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CECPPOZAELTWDI-UHFFFAOYSA-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 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.53, ALogP 2.99, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FYQXRIMLEOPQQP-DDWDLLSFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 457.49, ALogP 2.67, HBA 6, HBD 5, PSA 119.74, QED 0.27
Compound (SMILES): O=C(CCCCCc1cccc(C(F)(F)F)c1)N1CCOC1=O
InChIKey: FCUGMUSKRFVBGM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 329.32, ALogP 3.79, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2cc(Oc3ccccc3)ccc21
InChIKey: RUIDTLFWDJICDV-KRWDZBQOSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.44, ALogP 5.1, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): Clc1cccc(-c2noc3c2CCNCC3)c1
InChIKey: APEUNDQFHINIPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HHRSXPZRDGLRCX-GFAMYJKASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1810.19
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=NN1CCOCC1
InChIKey: XMRMKZJUXWCTSX-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 310.15, ALogP 1.44, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: NGTUSLMZDSMVRH-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(c(-c3c[nH]c4ccccc34)nn2C2CCOCC2)C1
InChIKey: VEGQMQNNMPHWTC-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.45, ALogP 3.29, HBA 4, HBD 1, PSA 63.15, QED 0.76
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1
InChIKey: QLNOFWPLTFNJPW-CMAVNLJPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibition of SERCA1a (unknown origin) ATPase activity
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 604.78, ALogP 4.49, HBA 9, HBD 3, PSA 123.91, QED 0.27
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N=C3SC(=S)NN32)cc1
InChIKey: DETCELMWFBJBSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.4, ALogP 1.64, HBA 7, HBD 2, PSA 86.67, QED 0.8
Compound (SMILES): Nc1nc(CCCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1
InChIKey: LTBPDTOBRXMEAA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.07, ALogP 2.21, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4CCCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: HIXGFOCSHKKYLP-PMACEKPBSA-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430, ALogP 2.79, HBA 6, HBD 2, PSA 77.31, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-HNNXBMFYSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: KRPHFYXXDKDNKY-UHFFFAOYSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 299.4, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: KQVLEMUPXUEBST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.07, ALogP 6.64, HBA 5, HBD 4, PSA 102.93, QED 0.17
Compound (SMILES): NCCCNC(=O)c1csc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)c1
InChIKey: PKDVRTCANDIDOQ-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 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 515.52, ALogP 4.46, HBA 7, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: FZPWJZCQBCBZKE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 659.72, ALogP 5.83, HBA 8, HBD 2, PSA 109.83, QED 0.26
Compound (SMILES): O=C(CNCc1cc(F)cc(F)c1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: NLUCFDWSIZAJOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.39, ALogP 2.35, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(CO[C@H]2OCCN[C@@H]2c2ccc(F)cc2)cc1F
InChIKey: RXTKDBFVUHSEEI-QZTJIDSGSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.5, ALogP 2.96, HBA 8, HBD 2, PSA 102.44, QED 0.53
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(\c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: JAMRKZYBOQXZGA-QZQOTICOSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.43, ALogP 2.88, HBA 6, HBD 0, PSA 63.6, QED 0.75
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(C#N)c(F)c3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: UBIUQCJGWPZWLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.51, ALogP 1.45, HBA 12, HBD 1, PSA 139.44, QED 0.38
Compound (SMILES): Oc1cc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1
InChIKey: UKHBOPINLGGRCU-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 335.36, ALogP 4.13, HBA 5, HBD 3, PSA 82.28, QED 0.61
Compound (SMILES): CC(=O)N1c2ccc(-c3ccoc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: LHFQBNJRTJCMRA-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-HFMPRLQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 43.03 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
InChIKey: WXYGIDYHRYBZIF-XYOKQWHBSA-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 614.67, ALogP 4.48, HBA 11, HBD 2, PSA 152.07, QED 0.16
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2Cl)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: MULAMVHSOJFSOK-BBRMVZONSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.89, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIKey: IRHJKWVMKNYGNX-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 506.01, ALogP 4.22, HBA 6, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: VCZRDJSSQOHKKB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.38, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ncc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)n1C
InChIKey: LNIQOWITSGEWPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.84, ALogP 7.19, HBA 4, HBD 1, PSA 50.94, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)CS2)c1
InChIKey: FSBPYABJZSGATG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 741.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 271.32, ALogP 0.18, HBA 5, HBD 2, PSA 101.62, QED 0.8
Compound (SMILES): CN1CCN(c2ccnc(CN(C)C3CCCc4cccnc43)n2)CC1
InChIKey: BLXXOLFCZSFQJY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.49, ALogP 2.13, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3CC3CCCCC3)CC2)cc1
InChIKey: UTLCDZDNKUCXOX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.64, ALogP 5.74, HBA 5, HBD 1, PSA 42.32, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccc(F)c(O)c1)Cc1ccc(F)c(O)c1)NO
InChIKey: KCPLIJIZCJZBAC-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.31, ALogP 1.88, HBA 5, HBD 4, PSA 93.03, QED 0.48
Compound (SMILES): CCN(CC)C(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12
InChIKey: XSCBMZWRIJRWHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.44, ALogP 5.83, HBA 2, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LDTAVMCTXBDUEN-UHFFFAOYSA-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.53, ALogP 3.03, HBA 4, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): CSc1cc(-c2ccccc2)nc2[nH]nc(N)c12
InChIKey: SLVHQEUCOYZTSH-UHFFFAOYSA-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 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 256.33, ALogP 2.93, HBA 4, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RQRZPMXVSVHBGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.41, ALogP 4.44, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(CC4CCOCC4)CC3)o2)n2ccccc12
InChIKey: AAJSRQUZUOYDDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 409.53, ALogP 4.11, HBA 7, HBD 0, PSA 68.69, QED 0.63
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3(CO)CCCC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: RMGPQXNQAAUOOB-FOVJLYNBSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.68, ALogP 4.56, HBA 7, HBD 6, PSA 131.43, QED 0.23
Compound (SMILES): Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: MIQDJLKXHZPMHH-CPISFEQASA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.62, ALogP 6.28, HBA 4, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: NIZKZMLJMFCQSW-WZBBYCBSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 720.86, ALogP 4.89, HBA 10, HBD 3, PSA 139.32, QED 0.23
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: HZLZVLJJVHCLCC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.43, ALogP 2.05, HBA 3, HBD 3, PSA 64.6, QED 0.74
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: OWNMUXCNXXWVMJ-QGZVFWFLSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.03, ALogP 4.23, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3Cl)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: HKNMBMFBPRASIW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 531.03, ALogP 4.77, HBA 6, HBD 1, PSA 58.28, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc3ncn(CCCN4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HDEQULMOKHUMPN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 571.61, ALogP 3.27, HBA 9, HBD 1, PSA 115.65, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: HWZWGMJIGYZASA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 435.56, ALogP 5.75, HBA 5, HBD 0, PSA 51.91, QED 0.4
Compound (SMILES): Cl.NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MNJDXYKTFCPFLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 265.28, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): O=C(Cc1ccc2[nH]ccc2c1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: SHDZUWIULZBHDM-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.37, ALogP 3.87, HBA 3, HBD 2, PSA 62.71, QED 0.56
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3)ccc12
InChIKey: CXLWOFZMLJKQAA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.5, ALogP 3.9, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C
InChIKey: UMRCTLFOWLGNGP-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.63, ALogP 3.02, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3cccc(O)c3)c2)c1
InChIKey: PJBYDQBSDFTWFK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 519.64, ALogP 5.36, HBA 6, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CC1C2Cc3ccc(Nc4cccnc4)cc3C1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-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 after 60 mins by scintillation counting method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=CN(O)C/C=C/P(=O)([O-])O.[Na+]
InChIKey: UOKQJFRZYRRWPZ-KSMVGCCESA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 181.08, ALogP -0.47, HBA 3, HBD 3, PSA 98.07, QED 0.24
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: TYFVPYGHPBFMGF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.99, ALogP 4.69, HBA 6, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: NRPLGRPADSPCHE-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 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.42, ALogP 2.45, HBA 8, HBD 2, PSA 96.78, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2ccccc2)cc1
InChIKey: ANAYFCFDXZUBQW-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): COC1=Cc2ccc3c(c2C(=O)C1=O)CC(C)(C)CC3
InChIKey: CBQIJEWVOSPYRV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 270.33, ALogP 2.95, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CC2CCCC2)CC1
InChIKey: ZYKLVZAGTIVWNB-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 706.88, ALogP 6.73, HBA 9, HBD 1, PSA 93.32, QED 0.2
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12
InChIKey: SAZAZXUEFRDARB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.43, ALogP 5.05, HBA 6, HBD 0, PSA 62.99, QED 0.24
Compound (SMILES): Cn1cc(-c2cc(CS(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIKey: OOJMLALSYYURIH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.49, ALogP 2.9, HBA 5, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): NC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1
InChIKey: OZGIQYWVCOUXNR-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 = 371000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1
InChIKey: DOVKZSHJPXDFRJ-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.51, ALogP 3.94, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): CC1CCN(C(=O)[C@@H]2CCCN2Cc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: JTUZQIFHAAKUCS-FXMQYSIJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.35, ALogP 5.5, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCCN3S(C)(=O)=O
InChIKey: JCAVFAXJSKCARJ-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.47, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/[C@@H]1CCC(=O)N(C)CCCC[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: USQFZCYXSBSNPJ-CWLOZIPZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 599.66, ALogP 1.97, HBA 8, HBD 3, PSA 159.94, QED 0.32
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)OCc2ccc(F)cc2)[C@H]2CCC[C@H]21
InChIKey: MOFGBECTORZARV-JJTGBXKASA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.54, ALogP 5.05, HBA 4, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): CC1(C)COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2ccc(Cl)cc2)N1
InChIKey: DWWULLXBFFPDJN-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 516.98, ALogP 4.12, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): O=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc2ccccc12
InChIKey: JDDBVGPOCCSOTE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.43, ALogP 3.96, HBA 3, HBD 3, PSA 66.05, QED 0.67
Compound (SMILES): Nc1nc2c(s1)CC(n1nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc31)CC2
InChIKey: XQMOTDMBBHSHSS-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 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.48, ALogP 2.72, HBA 9, HBD 3, PSA 137.21, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: BMODMMKSMGTSLG-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 457.31, ALogP 6.22, HBA 5, HBD 1, PSA 73.59, QED 0.37
Compound (SMILES): Cc1cc(F)c(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: ARQAEBRAXJPXEP-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 419.46, ALogP 3.37, HBA 7, HBD 4, PSA 114.09, QED 0.5