lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: HOXVWSGKADSWBV-HPPPPAABSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.97, ALogP 8.93, HBA 6, HBD 2, PSA 105.83, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1OC(C)=O
InChIKey: GIYMTUPBYNLEGD-CXUHLZMHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.54, ALogP 5.31, HBA 6, HBD 1, PSA 98.77, QED 0.25
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2c(F)cc(F)cc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: HXAIKCGBLJLXQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 609.77, ALogP 7.55, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZBJCQISQYNHOME-YCRPNKLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 528.45, ALogP 6.01, HBA 6, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1
InChIKey: QDLNINVBTVBXRE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIKey: RCQCDDJTPVTWNS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.86, ALogP 6.06, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)N[C@@H](CC(C)C)C3=O)cc2)cc1OC
InChIKey: AZHSOKCOKYLAQO-SFHVURJKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of LRS-dependent mTORC1 activation in HEK293 cells assessed as reduction in leucine-induced mTORC1-mediated S6 Kinase phosphorylation pretreated before leucine stimulation measured after 10 mins by immunoblot analysis
Measurement: IC50 = 26430 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.54, ALogP 2.65, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(F)c3cc(-c4cccc(Cl)c4)cnc32)cc1F
InChIKey: YTMIIQGZMMJFTO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.32, ALogP 4.97, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)cc1
InChIKey: IIOLGJUNCPGRSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: VRMWGDJTEVKHID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.79, ALogP 3.66, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCCC2
InChIKey: FHRBISORQRCUON-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.64, ALogP 4.53, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S
InChIKey: VISHSGZPGQKEFX-KHPPLWFESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 368.82, ALogP 2.34, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(F)c3cc(-c4cccc(Cl)c4)ccc32)cc1F
InChIKey: BATWDXLTNIVEQJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.32, ALogP 4.97, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCCCCCCOc1ccccc1)C(=O)O
InChIKey: ZJKAYZMKKGOYAR-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 567.57, ALogP 4.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIKey: MINLAUDEZKJETF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGTA1 in mouse C2C12 cells assessed as inhibition of triglyceride formation after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 468.51, ALogP 5.59, HBA 6, HBD 2, PSA 114.13, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: PMPYAYHMJLLGQN-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 878.75, ALogP 8.9, HBA 10, HBD 2, PSA 192.78, QED 0.07
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: KAMAPKIQUKEGQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 616.69, ALogP 5.41, HBA 7, HBD 3, PSA 99.77, QED 0.24
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCCOC)[nH]c12
InChIKey: OLASUJTYVIMLOQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.47, ALogP 4.57, HBA 3, HBD 2, PSA 63.93, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: TYQSYHRTXBWASF-HPDRQMROSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1286.5
Compound (SMILES): [2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
InChIKey: YGJWJMZUNWDBHI-MGJRLMBMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: BPRHUHLTGPELTP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.41, ALogP 3.35, HBA 3, HBD 3, PSA 87.98, QED 0.49
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cc2n1Cc1ccccc1
InChIKey: HDSUGCOOHHTDBT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.81, ALogP 4.67, HBA 5, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@@H]1CCCNC1
InChIKey: WFZBLOIXZRZEDG-UTONKHPSSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C4CCC4)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: BGNFDAWGVGZWMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.65, ALogP 2.58, HBA 7, HBD 2, PSA 112.07, QED 0.43
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: WLRUTEXWGKJCMI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.06, ALogP 7.76, HBA 5, HBD 0, PSA 36.28, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1Cc1ccccc1)C2
InChIKey: RMSCVXDJUOMICG-SWBXKLIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.63, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN(C)CC2
InChIKey: FLACIAFSQVIHHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Cl)cc2)c1C
InChIKey: YRKZUOGDYMAQIK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.88, ALogP 5.34, HBA 3, HBD 1, PSA 51.46, QED 0.6
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccns2)C(=O)O3)ccc2c1COC2=O
InChIKey: AXGWMCUXLYZWRM-KRWDZBQOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.5, ALogP 2.65, HBA 8, HBD 1, PSA 92.2, QED 0.75
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc(N)ccc2-4)CC1
InChIKey: HMVYKHZUOLZIEL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.41, ALogP 2.27, HBA 7, HBD 2, PSA 101.03, QED 0.49
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@@H](C)NC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: DHFQQSLQLNFUBK-FDXLJYBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 557.82, ALogP 6.7, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnc2sc3c(n2c1=O)CCCC3
InChIKey: OKHKOIOYNXBXIS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 339.42, ALogP 3.2, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WYBKKEVAPGOHJU-RYWLMXRFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.7, ALogP 7.01, HBA 2, HBD 1, PSA 32.76, QED 0.38
Compound (SMILES): CCCCCCOc1cc2c(cc1OC)CC1COC(=O)N1C2
InChIKey: RPXVLCQFLVQXOQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.4, ALogP 3.53, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): Cc1c(SCCCC(=O)O)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: JLTDSKIOWGFSOS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.87, ALogP 4.28, HBA 5, HBD 1, PSA 60.05, QED 0.52
Compound (SMILES): COc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: ULGMFNQVPOXZSJ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.66, ALogP 1.73, HBA 5, HBD 1, PSA 81.67, QED 0.92
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: XHAKZGSSIHVURR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.61, ALogP 5.85, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: XXLBLJWZQMNCEK-OWJWWREXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 515.46, ALogP 5.12, HBA 6, HBD 1, PSA 74.61, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: QWCISVWXSDZQTF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCNCC2)cc1)c1ccccc1
InChIKey: HFCRKJUWKMGWSK-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 96.22 nM (pChEMBL 7.019999980926514)
Descriptors: MW 533.63, ALogP 4.6, HBA 7, HBD 3, PSA 87.63, QED 0.24
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](OC(=O)Cn6c(CCC(=O)O)nc7ccccc76)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YLKMRNDQXDXSKO-OVTANQILSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 698.95, ALogP 8.86, HBA 7, HBD 1, PSA 107.72, QED 0.29
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-JXUBOQSCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: KQLIWODMUQHOBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.52, ALogP 4.11, HBA 5, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: QNFHQUCOSHXZJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 427.58, ALogP 5.98, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): COc1cc(C(C)(C)C#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: AXLAIMYZOBLZAF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.05, ALogP 5.92, HBA 8, HBD 2, PSA 117, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: RMLDJSUZYDIROM-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.62, HBA 5, HBD 1, PSA 96.27, QED 0.43
Compound (SMILES): CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: ONSMCOQYXXRVFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.48, ALogP 3.84, HBA 9, HBD 0, PSA 100.09, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
InChIKey: SCMCOEBTJBQKBS-KAERUQQXSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1280.54
Compound (SMILES): CC1(C)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIKey: LBNCYBAXRNMAKW-SAIUNTKASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 522.78, ALogP 6.73, HBA 4, HBD 2, PSA 40.19, QED 0.34
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: AXVWVFHQMYQWLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 684.92, ALogP 7.29, HBA 8, HBD 2, PSA 128.9, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(NCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: DNOZVIXUFLQDOA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.38, ALogP 5.59, HBA 7, HBD 3, PSA 97.4, QED 0.34
Compound (SMILES): COc1cccc(C2CC2C[N+](C)(C)C)c1.O=C[O-]
InChIKey: FRZKFPXFFVPKQI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 220.34, ALogP 2.5, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Cc1nc2c(C)cccc2cc1C(=O)C1C(=O)CC(C)CC1=O
InChIKey: WIYOMXWKRQOVIX-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.37, ALogP 3.22, HBA 4, HBD 0, PSA 64.1, QED 0.63
Compound (SMILES): CC(C)COc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: WHFSZJZMQJKPHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 286.29, ALogP 1.87, HBA 6, HBD 1, PSA 101.03, QED 0.9
Compound (SMILES): C[N+]1(C)CCC(OCc2nccs2)C1.O=C[O-]
InChIKey: GYESQUHRXNZZSJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 213.33, ALogP 1.51, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: DOUFOYKHURLJMT-MEBUQTMISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 813.96, ALogP 2.6, HBA 7, HBD 8, PSA 225.84, QED 0.06
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1
InChIKey: OSVUXZDRPXMCOG-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.42, ALogP 3.02, HBA 8, HBD 3, PSA 116.97, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: MFPVEFGZBKSPPF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.34, ALogP 1.48, HBA 6, HBD 2, PSA 125.52, QED 0.74
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21)C(=O)O
InChIKey: WNRSMVUOMOKYNE-HUVRVWIJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1394.62
Compound (SMILES): CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1
InChIKey: UIWFJYUIVVXILS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.53, ALogP 4.02, HBA 6, HBD 0, PSA 81.2, QED 0.6
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)c4ccon4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: RPAFYSAXQMMBRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.33, ALogP 3.61, HBA 5, HBD 2, PSA 99.43, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIKey: WFVAIXPNICATFZ-NSHDSACASA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 1.14, HBA 5, HBD 1, PSA 84.67, QED 0.9
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3cccc(Cl)c3)nn12
InChIKey: MZVVDPHDZVWIQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.25, ALogP 4.56, HBA 5, HBD 1, PSA 72.42, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2ccccc2c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KNHCLZPYSANCLM-ZJEQHWICSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of recombinant myostatin (unknown origin) expressed in HEK293 cells after 4 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 2998.58
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3c(O)c(CC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: WGNIVAMNAWBYRO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(Cl)nc2)cc1
InChIKey: XNWXDODHICUJJU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.92, ALogP 4.06, HBA 4, HBD 4, PSA 92.07, QED 0.29
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OC(C)(C)C
InChIKey: HXXUOZGTXRDYCN-HOCLYGCPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.79, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIKey: GDELUTDICYGXSV-AADKRJSRSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 324.25, ALogP 0.72, HBA 7, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): CCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O
InChIKey: KOXVWQRRBWFDME-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 605.67, ALogP 4.2, HBA 7, HBD 4, PSA 138.1, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ccnc(Nc3cccc(C)c3)c2)c1
InChIKey: DPVGEDSZVSSAMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.46, ALogP 3.79, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1cc(Cl)c2cnccc2c1
InChIKey: SRTZIVFIGNGSTA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.79, ALogP 2.63, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GPGUEIOUIMRPCS-NSKLDACWSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1863.16
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: QBLCQCQLHHRREX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.46, ALogP 4.39, HBA 2, HBD 1, PSA 27.35, QED 0.7
Compound (SMILES): CC(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FLERYAOZRQOFMX-LGHNAOJLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 517.45, ALogP 4.18, HBA 4, HBD 4, PSA 99.26, QED 0.3
Compound (SMILES): COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: VBVACLJOGCQGTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 420.48, ALogP 4.77, HBA 7, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): COC(=O)CCCCCCC(=O)NNc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WPAOOQSLASGUJW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.56, ALogP 3.2, HBA 8, HBD 2, PSA 118.45, QED 0.3
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3Cl)c2)nnc1-c1ccncc1
InChIKey: YOIYNIHWWQRUEK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.92, ALogP 4.07, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CCOC(=O)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2nsc3ccccc23)CC1)C(C)C
InChIKey: GWYFZHMTHCSPTE-RELWKKBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 1981.53 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.67, ALogP 4.21, HBA 7, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)[nH]c2c1F
InChIKey: RWVDYXCOBZNVGG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.23, ALogP 3.13, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CCCCC4)CC3)nc12
InChIKey: RDGBTLITXWRFQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.47, ALogP 2.19, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SILWFMAWBGZHDR-XHSCVGEWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1048.3
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIKey: WHPQEOJGGBKHCT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human Jurkat T cells assessed as reduction in NAD levels
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 439.56, ALogP 5.39, HBA 5, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): COc1cccc(C(=O)N2CCc3oc(-c4ccc(F)cn4)nc3C2)c1
InChIKey: KOBXUVVTLBQOHS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.35, ALogP 3.08, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): Cn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21
InChIKey: YWJGVHDHQUUQEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.98, ALogP 2.58, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cc1cncc(-c2cn3c(-c4cccc(N5CCCNCC5)n4)ncc3cn2)n1
InChIKey: NIRPQZMBABINPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.46, ALogP 2.36, HBA 8, HBD 1, PSA 84.13, QED 0.58
Compound (SMILES): Cc1ncccc1OCc1cccc2nc(N)nc(N)c12
InChIKey: DQAAUHWZLOHBJA-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 281.32, ALogP 2.08, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC2CC2)C1
InChIKey: LZMKLHYIPIJTRL-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.48, ALogP 1.94, HBA 6, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCCN(C(=O)C3CCCC3)C2)CC1
InChIKey: QQGXSPRGOJREHA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 0, PSA 44.09, QED 0.75
Compound (SMILES): Cn1c2c(c3nc(SCC(=O)NC4CCCCC4)n(-c4ccccc4)c(=O)c31)CCCC2
InChIKey: STIAWRFHPZDOQX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.61, ALogP 4.14, HBA 6, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccccc2)c(-c2nn(C)c(=O)cc2OC)c1
InChIKey: XTNBOQGDYNPWIC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.42, ALogP 3.82, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZGERREVYHVAWKQ-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.62, ALogP 6.29, HBA 5, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C(=O)O)CC(C)(C)OC2
InChIKey: LCPIQKLJYLGDJZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.51, ALogP 3.43, HBA 6, HBD 3, PSA 96.89, QED 0.65