lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIKey: PZZAQNIXGLXSPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 343.75, ALogP 3.69, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QNUXFMXHHDMGCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.54, ALogP 4.7, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3C)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: KFMLCIWUTYZMQU-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.78, ALogP 5.45, HBA 8, HBD 1, PSA 86.6, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)N[C@](O)(Cc2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
InChIKey: LTIOSJQYEGEEHY-BLVKFPJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant human SHP1 expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 1.24, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: SNJRVUBJSCKVLN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.57, ALogP 3.82, HBA 8, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: VEVUBFZLKUNGER-ORTFMNFGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: FPVLBAXLMUJERT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.49, ALogP 2.96, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: CKMFOKUQUOYIOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based competition radioligand binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.37, ALogP 3.29, HBA 6, HBD 1, PSA 90.12, QED 0.6
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1
InChIKey: OSVWGYVMFPVSNO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YAMITKPWFJGWEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1F)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: UQFKSUCKQFVMKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccccc1
InChIKey: NVAQHNXPNVUNHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 276.34, ALogP 3.58, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CC(C)(CCO)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: AOCAWQPFJXXOHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.87, ALogP 4.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: WNVWUVSWXIUWQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of His6-tagged recombinant full length human N-terminal PI3Kbeta expressed in baculovirus infected Sf21 cells using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JFGYOUFIVHGSCX-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 432.56, ALogP 4.18, HBA 4, HBD 3, PSA 84.58, QED 0.47
Compound (SMILES): C[n+]1ccccc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[I-]
InChIKey: ZWHCHZFFFCJQHX-MIHJCZTPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.65, ALogP 4.79, HBA 3, HBD 2, PSA 71.31, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIKey: DSZSFXBQJSWJTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 390.33, ALogP -0.07, HBA 8, HBD 2, PSA 175.23, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: QNTZNFWYDQUJIA-GUTACTQSSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.8, ALogP 2.18, HBA 9, HBD 5, PSA 196.67, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1C
InChIKey: ATEBCRPURQEWLL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)C(C)C.Cl
InChIKey: KPHXTURAAXKZCY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CC(CN6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12
InChIKey: CMTDMZJANWDWNO-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.64, ALogP 2.12, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C#N)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: LMOIQLXOGZDGRD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.47, ALogP 2.43, HBA 9, HBD 3, PSA 129.14, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: WWRMGEDPNSSUKN-GLRZTSSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.94, ALogP 5.75, HBA 5, HBD 2, PSA 100.99, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C
InChIKey: YLOHJKDGIPTGKQ-XNFLFYSQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 750.8, ALogP 4.32, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1cccc(C)c1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: NKXDXPNIZYCLCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 402.97
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GWQNUWBDOCICJI-LOSJGSFVSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 4.16, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: JWONIASAOUWOBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: QTSKVQLIRGIGDV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 512.54, ALogP 4.18, HBA 7, HBD 2, PSA 94.97, QED 0.39
Compound (SMILES): COc1cccc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)c1
InChIKey: OFYHDTYBZYOAHQ-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(F)(F)F
InChIKey: XEUNKMPLFQWICO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.52, ALogP 4.77, HBA 6, HBD 0, PSA 71.45, QED 0.4
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4ccccc4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: ZGFZEUQTWZGDLW-GHINOQSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.48, ALogP 2.86, HBA 6, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: FBJGDDQSQUOPNR-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F
InChIKey: UXSXCPOKPQVIQX-DUZWKJOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.62, ALogP 4.83, HBA 5, HBD 3, PSA 108.8, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-LJQANCHMSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC1CCC(c2ccc(O)cc2)CC1
InChIKey: NLMVQZFBRACNBU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): Oc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C)nn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: JKRWCQHQAJZOHK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.48, ALogP 2.43, HBA 8, HBD 3, PSA 125.97, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: LEMLONYYHOVZFQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.51, ALogP 2.44, HBA 8, HBD 2, PSA 116.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5ccccc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: LDXXAJNFRZDMIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 596.11, ALogP 6.96, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: MFZGUIPZCOVDSG-XNMGPUDCSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 689.67, ALogP 4.6, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](OC)C4)cc23)CC1
InChIKey: JPWQBXUIRBWWIL-JOCHJYFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.61, ALogP 5.12, HBA 6, HBD 0, PSA 50.72, QED 0.51
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: NHSYUWVAOIARQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.9, ALogP 1.39, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): CCCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1
InChIKey: RJERVODZSCACGJ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 440.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.64, ALogP 3.63, HBA 8, HBD 3, PSA 119.92, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: ZARKNAMTEWSLBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 1.98, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): CN(C(=O)N1CC(Oc2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: PFTMLHQTEZRXGH-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.36, HBA 4, HBD 0, PSA 59.81, QED 0.79
Compound (SMILES): O=C(O)C1CC(Nc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: CKRWYSDUSZQBFQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.87, ALogP 4.62, HBA 5, HBD 3, PSA 103.79, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1
InChIKey: OWDDNHIUYZNNIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.48, ALogP 5.67, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@@H](C[C@H]1O)C2
InChIKey: IYLHBITVRJLWLH-MKPLZMMCSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFDCQQIKBDKMPF-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 3675.25
Compound (SMILES): Cc1ccc(C(=O)Nc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CFERTAMKCSJRNQ-UHFFFAOYSA-F
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Competitive inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 90 mins in presence of Triton-X100 by pNPP phosphatase assay
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1457.43
Compound (SMILES): COC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: RLXUVFFUDNUUNP-QFBILLFUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.92, ALogP 1.37, HBA 6, HBD 2, PSA 135.87, QED 0.62
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCc2nc3ccccc3[nH]2)o1
InChIKey: LQZZWBRMBZQXRE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1
InChIKey: MPAZWMVMQVIHKE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 315.38, ALogP 3.39, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4)cnc23)CC1
InChIKey: VHXCQODYJMKKPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.01, ALogP 5.42, HBA 7, HBD 3, PSA 86.17, QED 0.3
Compound (SMILES): Clc1cccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)c1
InChIKey: BLANMJBSRXSIRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate by LANCE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.17, ALogP 3.99, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: OJAWAOZKEDMHFJ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.48, ALogP 5.1, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: RJSPNRDBWHHFMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human Gi/Go-coupled CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 30 to 60 mins by Hit-hunter assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.45, ALogP 5.61, HBA 3, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SJSJWQRNGIEJLC-IYBDPMFKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.58, ALogP 2.65, HBA 8, HBD 1, PSA 99.22, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: JDDRVVYNQIPVOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 2.11, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HMVMQTFMJJGCPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: SYKBZXMKAPICSO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human partial length PIK3CG (S144 to A1102 residues) expressed in mammalian expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](C(C)(C)O)C4)ccc23)C1
InChIKey: XWVNNGZGEXVXFB-BFIDETRKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.02, ALogP 4.16, HBA 5, HBD 3, PSA 85.69, QED 0.62
Compound (SMILES): Cc1sc(CCNCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: AMFKQKOIIDCICE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: POXKJMGFWCYODD-LBRBHEAZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 4018.54
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NCC(F)F)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: WCHJUNPRKBSVFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.48, ALogP 4.26, HBA 6, HBD 2, PSA 89.01, QED 0.44
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccccc1Cl)C2
InChIKey: CXRNRUUEOSCYMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.75, ALogP 2.22, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(C)CC5)c4)c3C2)cc1C
InChIKey: MGGGINLIPISYAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 3.32, HBA 8, HBD 1, PSA 79.3, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc2ccccc2c1
InChIKey: FWSPKFVAVMENOR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.41, ALogP 4.25, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1
InChIKey: SKGIFHCXRRJZOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.47, ALogP 1.89, HBA 6, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1
InChIKey: GIMXJSDDNVXDHG-SNSRZVPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.64, ALogP 5.55, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: XFZDOSQYWUGODS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 377.44, ALogP 1.43, HBA 4, HBD 1, PSA 83.71, QED 0.87
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIKey: PYQGFKNDEHIFLC-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: PWKDVHKBILWNMD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.24, ALogP 3.53, HBA 6, HBD 4, PSA 108.47, QED 0.52
Compound (SMILES): CNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GNKWYKHEEWCEKY-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.39, ALogP 1.56, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC
InChIKey: GZJUTIBRGWTYKA-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.26, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1
InChIKey: QWJGFXHJEQDQOM-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in Xenopus laevis oocytes at -90 mV holding potential in presence of serotonin by two-electrode voltage clamp method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.41, ALogP 2.92, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: VWSQKCWABXTTJT-NJVJYBDUSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.44, ALogP -0.24, HBA 6, HBD 4, PSA 116.09, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCO)C3)cc2oc1=O
InChIKey: JORAAUMJWAFSIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): O=C(Nc1cc2cccnc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: PSBLEKZDHVNIQM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.46, ALogP 2.74, HBA 7, HBD 2, PSA 95.65, QED 0.54
Compound (SMILES): C#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: FLGLOQCIUMFVPN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 5.02, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: OVGAOZHAOVZSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.67, ALogP 1.42, HBA 11, HBD 1, PSA 130.67, QED 0.51
Compound (SMILES): COc1ccc(CCN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIKey: IUAVZEYOWYFRAS-RPWUZVMVSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Inhibition of mouse HCN1 expressed in HEK293 cells assessed as reduction in hyperpolarization activated current at holding potential of -80 mV by patch clamp assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 496.65, ALogP 4.13, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@H](O)CC1
InChIKey: OSBCYEMTQYPIMH-OCCSQVGLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: FMGNJAITGHWTNK-OLMNPRSZSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.43, ALogP 2.06, HBA 4, HBD 3, PSA 124.01, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: BQKOWNFTPBQPCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 631.87, ALogP 8.51, HBA 6, HBD 2, PSA 81.07, QED 0.11
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)OC)c1=O
InChIKey: DJNPQORDQNUTFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: RXTSCMFMLZMDPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.23, ALogP 4.01, HBA 7, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
InChIKey: ZDKPDAPDQHUTOH-NTISSMGPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 499.42, ALogP 5.38, HBA 5, HBD 2, PSA 101.26, QED 0.28