lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](NC(C)=O)C(=O)O)c1
InChIKey: KEKICUYOVLIQQT-DLNIMUOOSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.69, ALogP 4.12, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): COc1ccc([C@H]2CC(=O)c3cc(OC)cc(OC)c32)cc1
InChIKey: OYJBHGSSAJNKJF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.34, ALogP 3.43, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)o1
InChIKey: GXSNHHLIVJTORF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate measured after 30 mins by spectrofluorometer analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 588.59, ALogP 5.33, HBA 8, HBD 1, PSA 122.47, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2)cc1
InChIKey: PTSRAKHOVONHDU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.62, ALogP 4.47, HBA 8, HBD 1, PSA 103.18, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: ITWCZRRVOFHFQP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 908.46, ALogP 5.08, HBA 14, HBD 6, PSA 219.33, QED 0.05
Compound (SMILES): COc1ccc(/C=N/n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2cc3ccccc3[nH]2)cc1
InChIKey: KVPNBFFORZNLHX-RWPZCVJISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502, ALogP 5.95, HBA 7, HBD 1, PSA 85.16, QED 0.16
Compound (SMILES): Clc1cccc(-n2ccc3ncccc32)n1
InChIKey: YLQLHCZFZHTREA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 229.67, ALogP 3.07, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): O=C(CCCCCCN1CC(c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)N=N1)NO
InChIKey: MOSUULXFKWELRP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.4, ALogP 5.45, HBA 8, HBD 3, PSA 115.1, QED 0.18
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: PAXRIXBTYHKKBD-JIGPFOKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 564.07, ALogP 3.44, HBA 10, HBD 3, PSA 122.39, QED 0.23
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC)C(=O)O)c1
InChIKey: ZBWODYWAYZWZMP-NOZRDPDXSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 574.65, ALogP 3.81, HBA 8, HBD 5, PSA 163.65, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YNHKFPIEMJFENE-PSHLATPDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1501.85
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: ITLFQNRFEKLUBS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 392.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.48, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: TWMUCEFSQRKSOZ-MIXXVGDRSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 815.21, ALogP 9.29, HBA 10, HBD 3, PSA 157.33, QED 0.03
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCCc3ccno3)n2)[nH]c(C)c1C(C)=O
InChIKey: MGZJHFUJKNWRTF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.57, ALogP 2.34, HBA 8, HBD 3, PSA 116.15, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1
InChIKey: IXFBJTFTIOESKB-IWCJZZDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.45, ALogP -1.08, HBA 13, HBD 4, PSA 217.85, QED 0.23
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCCC5)C4)ncnc3s2)cnc1OC
InChIKey: AIWDDTANYCFAGR-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.57, ALogP 3.97, HBA 8, HBD 1, PSA 89.47, QED 0.6
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: HDGVCSPKIMVTIT-XUVXKRRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.47, ALogP 6.57, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCCCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: WELOYNXMAZERAA-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.51, ALogP 6.03, HBA 5, HBD 1, PSA 83.21, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Oc1ccccc1O
InChIKey: WHFREMVVJUWBMW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 260.25, ALogP 2.52, HBA 4, HBD 3, PSA 86.99, QED 0.79
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: IHFYBFIZXJZGEV-NRFANRHFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.5, ALogP 4.3, HBA 6, HBD 5, PSA 155.25, QED 0.23
Compound (SMILES): COCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HWAIKCHQQOQKDK-TWOCBBPNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.72, ALogP 6.52, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): c1ccc(CCn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)cc1
InChIKey: DYOGHWSUXKEXRT-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.54, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4cc[nH]c4n3)c(C(F)(F)F)c2)CC1
InChIKey: AWVIVSXLWDKRRO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 99.75 nM (pChEMBL 7)
Descriptors: MW 522.53, ALogP 5.39, HBA 7, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CN1CC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CCC1=O
InChIKey: ZIDQVHAUJXUJDV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.49, ALogP 2.03, HBA 9, HBD 2, PSA 109.97, QED 0.65
Compound (SMILES): CCN(C)C1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: JLJXGJHSKZFSRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 714.65, ALogP 5.67, HBA 11, HBD 2, PSA 104.32, QED 0.25
Compound (SMILES): CC(=O)N1CC[C@H]2[C@@H]1CCN2[C@H]1CCC[C@@H](NC(=O)c2cc3c(F)ccc(C)c3[nH]2)C1
InChIKey: HYRNTLIUNYBKBX-CTOYSFNJSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.54, ALogP 3.35, HBA 3, HBD 2, PSA 68.44, QED 0.79
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(F)c(S(=O)(=O)NCc4ccccc4)c3)cs2)cc1O
InChIKey: LURGSWUQMLWAPX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 558.64, ALogP 4.64, HBA 7, HBD 5, PSA 140.65, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(C2CCS(=O)(=O)C2)n1
InChIKey: IKJLRMBZHYBJKP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.47, ALogP 2.72, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)CNC(=O)C(c2cccnc2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: GWFILKYVXKHOLI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.66, ALogP 5.22, HBA 6, HBD 1, PSA 109.58, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCOc3ccccc3)cs2)cc1
InChIKey: BDBHCVZUNHZUPZ-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 phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 809.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.48, ALogP 2.77, HBA 8, HBD 2, PSA 120.61, QED 0.43
Compound (SMILES): Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIKey: HJMCKQIXYCUICJ-LMXVXWCUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17A1 incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OC3CCCN(C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: LNICLRMSPLIHIW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.26
Compound (SMILES): O=C1N(C2CCCCC2)CCC12C[C@@H](O)CN2Cc1ccc(Cl)cc1
InChIKey: LJRACTJNWALOQM-QSVWIEALSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.9, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2C)cc1
InChIKey: WMAKXXYICWYYJD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2 expressed in CHO cells assessed as increase in outward current at 50 mV by patch clamp electrophysiology method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 556.35, ALogP 5.81, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: UFGWXRRDUURBNN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 843.13, ALogP 8.93, HBA 10, HBD 3, PSA 133.72, QED 0.06
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12
InChIKey: QEYXQLZTCSOEEU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.56, ALogP 5.1, HBA 7, HBD 3, PSA 135.05, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCN(C(=O)c3ccccc3)CC2)CC1
InChIKey: BHOOKBSINOPLQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.57, ALogP 2.67, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): [11CH3]Oc1ccc(-c2cnc(Cl)n2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: JCDUSBLGGASDIN-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): C#CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: XJQFIMBGJBMGNP-HEHNFIMWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.43, ALogP 1.6, HBA 5, HBD 2, PSA 107.94, QED 0.6
Compound (SMILES): NCCc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: OIDAZSABTBDSQT-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 543.49, ALogP 5.65, HBA 5, HBD 3, PSA 96.02, QED 0.31
Compound (SMILES): Fc1ccc(N2CCN(Cc3cc(C(F)(F)F)cn4c(CC5CC5)nnc34)CC2)c(F)c1
InChIKey: CFYVEUUYEDUNLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells in presence of L-glutamate by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 451.44, ALogP 4.3, HBA 5, HBD 0, PSA 36.67, QED 0.54
Compound (SMILES): CC#CC(=O)NC1CCCN(c2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: FFMVNMJQLGPJKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 1.97, HBA 6, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncn(C)n4)n3)cc2)CC1
InChIKey: BFHVXCYTHLFJBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.04, ALogP 4.94, HBA 9, HBD 2, PSA 87.03, QED 0.37
Compound (SMILES): CCC#CCOc1ccc2cc(C(c3ccc(C#N)cc3)n3cncn3)oc2c1
InChIKey: YPEJCSUYWBPALH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 382.42, ALogP 4.33, HBA 6, HBD 0, PSA 76.87, QED 0.48
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2nnc(O)c2O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YSCICBJIENGPST-JZSVDVDLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 714.76, ALogP 5.22, HBA 12, HBD 4, PSA 194.44, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)OC(OC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: DLUXWMAGQWCCLR-VBIXTJAZSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of human recombinant UGT1A1 using bilirubin as substrate incubated for 40 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 920.12, ALogP 5.88, HBA 14, HBD 5, PSA 238.84, QED 0.04
Compound (SMILES): NC(=O)[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1
InChIKey: OFKVPHJCTQRMDU-YJJYDOSJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 3.47, HBA 4, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cccnc1
InChIKey: YLPLQBNAPZRIGQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 70630 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.81, ALogP 4.41, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCC(O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-FMGIXGHUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc2cc(CNc3ccccc3)n(C3CCCC3)c2n1
InChIKey: SUVCNQRNWQXSDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.73, ALogP 6.44, HBA 8, HBD 2, PSA 70.48, QED 0.25
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: BDYNTWOCTIWVBG-WUFINQPMSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H] PK11195 from TSPO in human U-87 MGcell membrane assessed as inhibition constant
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 610.74, ALogP 5.57, HBA 7, HBD 3, PSA 129.72, QED 0.06
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: COGLLXLBHYGLCB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCC2)c1ccc(C(=O)O)cc1
InChIKey: RQVAVUQBBODXPI-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 451.56, ALogP 5.74, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): Nc1nc2ccc(-c3nc(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5c(c4)OCO5)n3)cc2o1
InChIKey: ALWCGJGYSBCTSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.44, ALogP 4.21, HBA 12, HBD 3, PSA 151.7, QED 0.33
Compound (SMILES): CCCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
InChIKey: PERDLRSXOLOKKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 462.53, ALogP 4.06, HBA 8, HBD 3, PSA 117.87, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc3ccc(Cn4nc(-c5ccccc5)ccc4=O)cc3c2)cn1
InChIKey: HVBPDRAICTWUKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 393.45, ALogP 3.91, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): c1ccc(C2NCCc3occc32)cc1
InChIKey: QLIPDLZNNHFNKM-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 199.25, ALogP 2.51, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NC(=O)CP(=O)([O-])[O-])cc1.[Na+].[Na+]
InChIKey: PODWJBBHPWLDMX-UHFFFAOYSA-L
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum CoLH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.18, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)cn3)nc2n1C1CCCC1
InChIKey: VZRSKDGQLKJJKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.74, ALogP 4.65, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: SMIBTFYAFHPDQN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.64, ALogP 5.92, HBA 6, HBD 1, PSA 90.29, QED 0.27
Compound (SMILES): Cl.Cn1ccnc1C1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: COBGMRJPKPLLSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.32, ALogP 1.84, HBA 4, HBD 3, PSA 65.87, QED 0.63
Compound (SMILES): COc1ccc([C@H](O)[C@H](c2ccccn2)[C@@H](Nc2ccccn2)c2ccccc2)cc1
InChIKey: VKHKZFQEKXKEEG-ZNZIZOMTSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 411.51, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)c3ccnn3C)n[nH]2)C1
InChIKey: ZVJCKKRUKYOZQC-NEPJUHHUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 2.17, HBA 6, HBD 3, PSA 113.93, QED 0.76
Compound (SMILES): Cn1ccc2ccc(C(=O)N3CCC4(CC3)CCN(Cc3cc(F)ccc3F)C4=O)cc21
InChIKey: YATBYSZORSKSPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.49, ALogP 4.11, HBA 3, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CC[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2C)CCN1
InChIKey: OGXQGOFLAXSAJQ-CVJWPJSTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.63, ALogP 4.92, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cc[nH]n2)CC1
InChIKey: SSCGLELEWKFDJQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.5, ALogP 1.5, HBA 6, HBD 2, PSA 82.72, QED 0.57
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: IACCLAOJWWIFJD-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 method
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
InChIKey: JYNPCEUBSGNIIR-WWPVKYPJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 MPro
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.7, ALogP 2.57, HBA 8, HBD 4, PSA 164.7, QED 0.29
Compound (SMILES): CCn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2c1
InChIKey: AVQMUUGLCCUIJW-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.54, ALogP 4.89, HBA 6, HBD 1, PSA 71.86, QED 0.43
Compound (SMILES): Cn1ccc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)n1
InChIKey: WJQHJKPUGIVTCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.19, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): CN(C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccccc1
InChIKey: UENLHCYSNQJOBT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.35, ALogP 3.44, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)NC(=O)CC2CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GFIAEVSQQPXMCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.59
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: JKDKAMXSFCIYIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.49, ALogP 2.87, HBA 6, HBD 1, PSA 103.39, QED 0.84
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)N)ccc2c1
InChIKey: BMHOISSVWGJZFC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.44, ALogP 2.11, HBA 5, HBD 6, PSA 149.56, QED 0.18
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C6CC6)cc5)c(F)c4)c23)CC1
InChIKey: LTVUDBGKTXFCIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 533.61, ALogP 5.21, HBA 4, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QCXXYYAQEUNASC-MNUZRXMESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2790.16
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1F
InChIKey: LRKRVOIJEZNXMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.43, ALogP 5.25, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccncc1
InChIKey: UKKLKEVLVRRORA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.46, ALogP 2.22, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: YSZZVAGVGORHTO-VAZLSXMYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 609.63, ALogP 2.22, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
InChIKey: KNLMZFKJTDDDQH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 506.7, ALogP 4.52, HBA 8, HBD 2, PSA 74.78, QED 0.33
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: YLTQYNWFZDDEKQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.45, ALogP 4.57, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): CCN(C(=O)NC1(C(F)(F)F)CCC1)[C@@H](c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F
InChIKey: GOHAKGBEAUBDLP-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 546.47, ALogP 4.93, HBA 7, HBD 1, PSA 93.88, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(=S)SCc2cccnc2)CC1
InChIKey: MOZDTDKCLZHWOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Leu353, Tyr390, Phe26, Glu397, Lys311, Asp354 residues
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 562.74, ALogP 5.54, HBA 7, HBD 1, PSA 92.26, QED 0.3
Compound (SMILES): Fc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChIKey: FYSQTOMDEHOONI-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.45, ALogP 7.67, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(F)c(F)c(F)c3)nc3ccccc23)n[nH]1
InChIKey: XKRULLSLEIPRJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.37, ALogP 4.43, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BIDQPXHYYLZKGN-QKUYTOGTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 998.21, ALogP -4.47, HBA 12, HBD 21, PSA 501.17, QED 0.03
Compound (SMILES): O=S1(=O)CC=Cc2cccc(Br)c2O1
InChIKey: BSOJBJHPEHOWCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.12, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)cc(C)n1
InChIKey: ZDLOPPAIKYGOGS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COc1cc(C2CCC3(CC2)CCN(C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: PVDMLWGETVVQNO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 568.1, ALogP 7.24, HBA 7, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): O=C(C1CCCC1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: SQTPSBHCFPDSGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.56, ALogP 5.05, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)ccc21
InChIKey: NXLBDSPGXKSXSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505, ALogP 5.43, HBA 5, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc2oc(-c3ccc(CC)cc3)nc2c1
InChIKey: GSTPIFZMGCWPML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 4.18, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(N4CCOCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: HUJACHIZYYDZQX-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.57, ALogP 3.5, HBA 8, HBD 3, PSA 105.4, QED 0.46
Compound (SMILES): COc1ccc(Cn2cc(C(=O)c3nccs3)c3ccccc32)cc1
InChIKey: UKCXVSBMMYPENO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin) transfected in human AZ-AHR reporter cells derived from human HepG2 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.43, ALogP 4.39, HBA 5, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cc2ncco2)cc1
InChIKey: ZFDUUKDPMYPLMD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.61, ALogP 4.8, HBA 8, HBD 1, PSA 111.39, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VYGYJNMISLXVOC-DOUCWQNDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 515.78, ALogP 6.29, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): COC(=O)C1=COC(OC(=O)Nc2ccccc2Br)[C@@H]2C(COC(=O)Nc3ccccc3Br)=CC[C@H]12
InChIKey: YAQQNSDQWKHIEQ-FLSDUMPPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 23860 nM (pChEMBL 4.619999885559082)
Descriptors: MW 622.27, ALogP 5.98, HBA 7, HBD 2, PSA 112.19, QED 0.23
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RNPFZSNLWOSMIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 613.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 607.04, ALogP 7.6, HBA 6, HBD 4, PSA 104.1, QED 0.13
Compound (SMILES): CC(C)CC(N)c1nc2ccc(-c3ccncc3)cc2cc1C#N
InChIKey: ONHNEDBUTPGTDH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78