lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCCCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: JWGMFSNCIKILAX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.58, ALogP 5.89, HBA 4, HBD 2, PSA 85.44, QED 0.37
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: GKGBKNOYCODZRS-KKSFZXQISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.48, ALogP 4.95, HBA 5, HBD 1, PSA 65.37, QED 0.66
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1
InChIKey: HVNCCCDHMTYUJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 477.9, ALogP 3.15, HBA 7, HBD 1, PSA 104.8, QED 0.58
Compound (SMILES): COc1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1OC
InChIKey: NHZYKXLISRSSLC-QUCCMNQESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.48, ALogP 3.68, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COC[C@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: BEQCCXANGRRZOT-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 440.38, ALogP 2.84, HBA 6, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): N#Cc1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: GPCGEVOFWHXVPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 240.04, ALogP 2.97, HBA 3, HBD 0, PSA 54, QED 0.66
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)NCc2nccs2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: ZTFFBXDJQDTVQS-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 738.36, ALogP 4.19, HBA 7, HBD 5, PSA 161.63, QED 0.16
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(C)=O)CC1
InChIKey: YWYGBMJYTRPBBV-FQEVSTJZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 444.53, ALogP 1.44, HBA 5, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)c1.Cl
InChIKey: SDMIWUMTQAQTMR-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1
InChIKey: KXUNYNZTSOIXMY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/CyclinD3 by enzymatic radiometric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.64, ALogP 5.49, HBA 7, HBD 3, PSA 121.25, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccc(CO)o2)c2ccccc2)cc1)c1ccc2cc(CCO)ccc2c1
InChIKey: PNEBLGDNKKOBTR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 615.73, ALogP 4.98, HBA 7, HBD 4, PSA 132.11, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(OC(F)(F)F)cc3)nn1)CC2
InChIKey: HMFHTSHKRKYNII-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 597.59, ALogP 5.08, HBA 9, HBD 1, PSA 99.97, QED 0.26
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BDMKXSRCHXJZER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 255.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 357.44, ALogP 1.93, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: XUEJZYKHBJYFNX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins followed by addition of NADPH regenerating system measured for 15 mins by EROD assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.54, ALogP 3.52, HBA 7, HBD 0, PSA 94.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccccc4)cc3c21
InChIKey: GHMZRWNZWHUOID-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 5.39, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc[nH]3)nc3sc(C)c(C)c23)C1=O
InChIKey: KIQCNJFYDOCHKD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 79.33 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.41, ALogP 2.95, HBA 6, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIKey: YGAOAUYIMVCMRQ-HNNXBMFYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.31, ALogP 3.07, HBA 6, HBD 2, PSA 112.7, QED 0.63
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(OC(F)(F)F)cc12
InChIKey: LYSWILUDJIJICI-BUVRLJJBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.3, ALogP 4.84, HBA 5, HBD 1, PSA 67.85, QED 0.4
Compound (SMILES): CC[C@H](C(=O)C[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)C(C)C
InChIKey: GPONKGGQPMFNDI-AMPBYXCMSA-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 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 428.7, ALogP 7.2, HBA 2, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4ccco4)cc3)c12
InChIKey: CDENOGRHYWLPCN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.38, ALogP 3.85, HBA 4, HBD 3, PSA 95.84, QED 0.52
Compound (SMILES): OCC1CN(C(=S)SSC(=S)N2CCOC(CO)C2)CCO1
InChIKey: GHCAKGKHUKNQGP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.57, ALogP 0.32, HBA 8, HBD 2, PSA 65.4, QED 0.51
Compound (SMILES): CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: QLDSKZZPAMCGOO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.63, ALogP 3.78, HBA 6, HBD 0, PSA 59.29, QED 0.63
Compound (SMILES): COc1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: QEBYQAGZRVJPRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(N(C)C)ccc2[nH]1
InChIKey: JWXXOMREZHTFQC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.46, ALogP 3.15, HBA 6, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(N)(=O)=O
InChIKey: KCBDKKDZHHOWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): CCc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: YVHDJHNZRMXXKV-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCCC1
InChIKey: XKVZTXMZBWFWRQ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.7, ALogP 4.85, HBA 10, HBD 2, PSA 124.23, QED 0.4
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cnccn1
InChIKey: ALNDBSOOMRQDCM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Halo-tagged histone H3.3 from N-terminal NanoLuc-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in HCT116 cells after 18 hrs by NanoBRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: CMDVDFOFZHNSAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.46, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(C)cc2NCCCn2cnc(C)c2)cc1OC
InChIKey: FOFRNDQNGOVNPO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.48, ALogP 4.69, HBA 5, HBD 1, PSA 48.31, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)O3)cc1
InChIKey: GBEMVZOHWBVQLB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 444.45, ALogP 4.67, HBA 8, HBD 1, PSA 116.48, QED 0.45
Compound (SMILES): CCCc1nc2cc(-c3cccc(OC)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CUWVJIKZQSPBSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.58, ALogP 7.08, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C(NC[C@H]1OC[C@H](O)[C@@H]1O)c1ccccc1Cl
InChIKey: FZJOUDQCARVBDO-AXFHLTTASA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 271.7, ALogP 0.19, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: KPHQVVGDSUOKRN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 511.55, ALogP 4.7, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CC2CCOCC2)c2ccccc12
InChIKey: OLQHWJLPOCQLQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): CCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: HTEXKUKUMOZCFK-IDSXKDCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Wistar rat plasma DPP4
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 606.64, ALogP 2.38, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: ZDFVUZAATQBYIF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.38, ALogP 3.6, HBA 6, HBD 0, PSA 71.27, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(S(C)(=O)=O)cn4)C5)cn3)n2)s1
InChIKey: PTUCUHMWWFKKCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 582.74, ALogP 3.71, HBA 12, HBD 1, PSA 134.17, QED 0.36
Compound (SMILES): COCCNC(=O)c1cccc(Oc2cc(CN)ccn2)c1.Cl
InChIKey: SGFRMAJUABLCJY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(C)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JQNVYTSRHCHZTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 208.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: GXCOKFLIJBYERD-FPOVZHCZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 595.45, ALogP 4.27, HBA 7, HBD 0, PSA 109.08, QED 0.22
Compound (SMILES): COc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIKey: YKKODSWYEFMFMI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.96, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: HZYBRPZQOQPYFK-JBHLXMFPSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 4140.87
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1
InChIKey: ZQYNHBTULYYGMD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.45, ALogP 3.6, HBA 5, HBD 3, PSA 105.24, QED 0.61
Compound (SMILES): CCCOc1ccc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: VTORGWWPQOLNAW-JICCOMKPSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 893.06, ALogP 1.74, HBA 10, HBD 10, PSA 297.57, QED 0.03
Compound (SMILES): c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: SBBDSUBKMOZMBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.45, ALogP 5.07, HBA 5, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccsc3)nn3cc(Cl)ccc23)n1
InChIKey: AKWLYOAQGIIADE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.83, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZHKFKCKCRKGVNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.64, ALogP 5.36, HBA 5, HBD 3, PSA 91.32, QED 0.24
Compound (SMILES): N=C(NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIKey: XPOINPXFHOWARI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 2 hrs by Hotspot assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 336.78, ALogP 3.17, HBA 4, HBD 4, PSA 95.02, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LMFGSQQNPNWSKV-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.54, ALogP 3.07, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc(NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)n2)c1
InChIKey: YYLNJTPGHQXUNR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 555.51, ALogP 5.7, HBA 7, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)N3CCN(C)CC3)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: BWJXCAXPSWRZNN-SSEXGKCCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 619.76, ALogP 3.9, HBA 9, HBD 3, PSA 131.61, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIKey: CPVFJDIGIVKEBO-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 6355 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.3, ALogP 2.87, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: CBHNSHQAILYPHI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: WPLVZYMARBKPMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 681.75, ALogP 4.98, HBA 10, HBD 3, PSA 149.46, QED 0.19
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)NC)n[nH]c2c1
InChIKey: JEFYVQHLUYYMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 295.34, ALogP 2.86, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNc1nc(N)nc2[nH]cc(C#N)c12
InChIKey: HAPBUHBPFMBCFR-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.19, ALogP 0.45, HBA 5, HBD 3, PSA 103.41, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCC(F)(F)F
InChIKey: OBXVPQXCOGOHER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.48, ALogP 5.68, HBA 2, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(F)cc3o2)cc1)C(=O)NO
InChIKey: HAHHPKHEPAAXEN-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.49, ALogP 2.17, HBA 6, HBD 4, PSA 137.74, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C(C(=O)NO)C2)cc1
InChIKey: MFZRHGKIDNTAFD-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.44, ALogP -0.18, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccsc3)cc12
InChIKey: HJZADWAESABHBK-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 327.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.55, ALogP 5.81, HBA 5, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RVUPEWVGGKZLBK-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 484.81, ALogP 6.6, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: IQACUXWJFWEUSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.48, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3c(C)cccc32)cc1
InChIKey: OAILZIXLSBGBEW-HSZRJFAPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(C(C)C)cc3)c2)cc1
InChIKey: NWKLMQHEBHTLTP-MBALSZOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 719.88, ALogP 7.89, HBA 9, HBD 1, PSA 134.3, QED 0.11
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C)cc12
InChIKey: KCWQOCLBLVNNLJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(C)cc1=O
InChIKey: ZAUITWXGIQXSFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.25 nM (pChEMBL 7.989999771118164)
Descriptors: MW 469.48, ALogP 4.91, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): CC(c1cc2cc(-c3ccc(F)cc3)cnc2cc1F)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: WEJSRYUVOCSBPV-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.47, ALogP 5.39, HBA 7, HBD 0, PSA 82.27, QED 0.35
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: PPTVIDVWUVAUFR-XFDRURPXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1503.77
Compound (SMILES): COc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(N)n4)c(F)c3)CC2)cc1
InChIKey: RTWXYIWWBWNBOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.43, ALogP 3.36, HBA 7, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H]4CC[C@H](C(F)(F)F)CC4)ccc2C)C3)ccc1C
InChIKey: JFMJLRYIEDWIQE-AQYVVDRMSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 621.66, ALogP 6.85, HBA 6, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2n1
InChIKey: CXKTZIIMLVMOEE-HYUPAJEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 529.56, ALogP 4.84, HBA 6, HBD 2, PSA 95.78, QED 0.43
Compound (SMILES): OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
InChIKey: HTUPKLSVPPCVMY-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.78
Compound (SMILES): Cc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CC[C@@H](N)C1
InChIKey: UTZIYQNSLAYKSK-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.0549 nM (pChEMBL 10.260000228881836)
Descriptors: MW 371.45, ALogP 2.93, HBA 6, HBD 2, PSA 96.61, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O
InChIKey: NCBXXHDQUFMSRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.63, ALogP 5.36, HBA 5, HBD 3, PSA 100.43, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c(C=O)c3cc(O)cc(C)c3c12
InChIKey: JHPMLTHUAXOULM-OICBGKIFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 488.45, ALogP 3.07, HBA 9, HBD 3, PSA 147.43, QED 0.37
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: XSYJUVKQRPLTAU-BKMGADMVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.62, ALogP 0.57, HBA 8, HBD 5, PSA 154.42, QED 0.23
Compound (SMILES): C[C@H]1CC[C@@H]2C(C)(C)C=CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: GDXGIUFKROLYHP-PHGDNRJPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.56, ALogP 7.56, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): Clc1ccccc1OC[C@H]1CCCN1c1ncnc2[nH]cnc12
InChIKey: YJVSNGVKQCPVFF-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.79, ALogP 3.05, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccc(F)cc2)CO1
InChIKey: ZWUDTBNXYUAERB-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccncc1F
InChIKey: JCIHRPYRKCGZPW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.31, ALogP 2.62, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(Cc3ccccc3)n2)C1
InChIKey: AMNQIKVPQLYCPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 407.31, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(-c3cccc(CCC(=O)O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: MGFALDRJNSGSKD-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.51, ALogP 4.57, HBA 5, HBD 3, PSA 125.02, QED 0.49
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N4CCCCC4)n3)ccc2=O)cc1OC
InChIKey: JDXPTRAYQSWQFM-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 608.64, ALogP 3.96, HBA 9, HBD 0, PSA 120.69, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](/C(C)=N/O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YJOCZVZYORIYKP-XINVUCMASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 16710 nM (pChEMBL 4.78000020980835)
Descriptors: MW 515.74, ALogP 6.93, HBA 5, HBD 2, PSA 96.19, QED 0.18
Compound (SMILES): CN1C(=O)C[C@@H]2CN([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@@H]21
InChIKey: MLNKSPKBBXWPSG-XCJLJZCSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.6, ALogP 3.13, HBA 6, HBD 2, PSA 86.38, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc(Cl)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DWEKBBUTNHNGKM-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1209.82
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccc(Cl)c1
InChIKey: KOKPHIZJGRODND-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.77, ALogP 3.73, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1
InChIKey: ISSPMVFGTDUVRU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.25, ALogP 2.1, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: NSCHWFIMCCOLSK-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.53, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: FRGRAJGEPOUXNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.88, ALogP 3.62, HBA 6, HBD 1, PSA 96.83, QED 0.6
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)[se]2)cc1
InChIKey: NMKMBYNNYYQURQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 288.21