lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTDCDTSLQAMFQK-PDIVMOMKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 5375 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.79, ALogP 5.68, HBA 5, HBD 1, PSA 52.9, QED 0.54
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: XMAZYYDJYBXRBC-LAYXPMECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 486.77, ALogP 5.33, HBA 5, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: USMPQJQUGATUJU-FPIMZWEASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.8, ALogP 5.59, HBA 5, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WYTLMUZAZAXEOI-FDWYMNALSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.87, ALogP 6.89, HBA 5, HBD 1, PSA 69.97, QED 0.41
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YQRCNYYDEFPBOB-RQTKVAEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.88, ALogP 6.98, HBA 6, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOJRPSBNVRDMLF-VRGGLLGESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 576.89, ALogP 7.25, HBA 5, HBD 1, PSA 52.9, QED 0.4
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTTWZPSCBDLSIM-KXMYWBMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.92, ALogP 7.29, HBA 5, HBD 1, PSA 52.9, QED 0.38
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: VIXJWHYOARGMSA-ZCBCEXPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 604.95, ALogP 7.68, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: BSACLFCWNMRHBP-DRFRAUJUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: OCJHMOWUBWLDOJ-GDDBXAOJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 4.87, HBA 5, HBD 1, PSA 62.13, QED 0.58
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: IIOIREJLGHVBEW-PVSMGPIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.72, ALogP 5.05, HBA 5, HBD 1, PSA 62.13, QED 0.59
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(C(F)(F)F)C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: LXDBYLCKHFKKMI-GDDBXAOJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.66, ALogP 6.14, HBA 5, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1C
InChIKey: UMALVRAIVYQJPD-YRGUKJKLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 497.77, ALogP 4.87, HBA 5, HBD 1, PSA 56.14, QED 0.6
Compound (SMILES): CCN1C[C@]2(C)[C@H](CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]32)N=C1C(C)C
InChIKey: GFPVUVWOUXWVMM-FRQZXBGDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.8, ALogP 5.43, HBA 5, HBD 1, PSA 56.14, QED 0.51
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1
InChIKey: ZGEKJOYQLKDFAH-CTWIKKIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 7224 nM (pChEMBL 5.139999866485596)
Descriptors: MW 469.71, ALogP 4.28, HBA 5, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)C=C1
InChIKey: FOVBVZLMLHBULA-DBCGSKAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.74, ALogP 5.54, HBA 4, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CC1
InChIKey: XXJQHNDZKODONX-DBCGSKAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.75, ALogP 5.76, HBA 4, HBD 1, PSA 52.9, QED 0.56
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-TMP as substrate after 15 mins by capillary electrophoresis method
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from human recombinant delta-type opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: HSRFESCGWSJMOZ-QZTJIDSGSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 484.55, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.53
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: DSRSSQVJRLQNGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.43, ALogP 3.6, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: JZYRCEBNOFGLTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.43, ALogP 3.9, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: WVUUYUBPRJLORS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 368.85, ALogP 4.25, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UACRBNZRULBVDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.3, ALogP 4.36, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)c(OC)c4)cnc3c12
InChIKey: APAUJASDVVDRFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: FONUUVGMXJQRAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: KSSPGPSHQNCEJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.88, ALogP 4.27, HBA 6, HBD 0, PSA 51.02, QED 0.49
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: YERZNEGYJUCCPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 378.46, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UBKLKAVCOFMUAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.33, ALogP 4.38, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: QWPXZEAFNZGUKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.88, ALogP 4.64, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: AFKSTFXIAKZKBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.46, ALogP 4.29, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: SCSSZXFNHBOMBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 378.46, ALogP 3.99, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: VSZGTFORDITXDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.33, ALogP 4.75, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: WMYDDNATIVVRLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.45, ALogP 4.13, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SHCJTBXDCMEPIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.47, ALogP 3.75, HBA 8, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: DYIGNEBNVYLHGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.44, ALogP 3.71, HBA 8, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: MAYHTEHJUHRFSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.83, ALogP 3.69, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: CEJVVRHTVXTMIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.42, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 362.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DSNALXIKDKGHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 329.49, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1
InChIKey: HGMKONUWLRPGDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 incubated for 1 hr by kinase binding assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccccn2)C1
InChIKey: WTMKJZWIEBUUNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
InChIKey: PMLYIGFXJXRZKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccn2)C1
InChIKey: OORNIOGZQUYGRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccn2)C1
InChIKey: ZOAGXBRERPVMMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2cccnc2)C1
InChIKey: DICDOOGFHQRKKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cccnc2)CCN(C)C1
InChIKey: ZKAVOICTUKPVNY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2cccnc2)C1
InChIKey: CZCOISNXSIJAAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cn1
InChIKey: ALOWJQCLRWGVOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 323.42, ALogP 3.71, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccncc2)C1
InChIKey: BRMMBDRDSQRBHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIKey: OHKBLWVRXBNICP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1
InChIKey: PRSVXRUERNSVCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cnccn2)CCN(C)C1
InChIKey: DUUHEGAGOHEODE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.41, ALogP 2.97, HBA 4, HBD 0, PSA 33.95, QED 0.75
Compound (SMILES): O=C(C1CCC1)N1CCCC2(CCCCC2)C1
InChIKey: FKNJDTXOOMHZMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of mGluR3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: IITQTCDHHATOGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.41, ALogP 2.21, HBA 9, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: NOGSHZYZDAVDAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.28, ALogP 3.8, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: CSZHNKILGMSWKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.4, ALogP 3.19, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: ZYBBFXGBKSOYGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.86, ALogP 3.72, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: NWFQFZGGFRIRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.44, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: HCWWENOJPGWWSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.31, ALogP 3.83, HBA 6, HBD 0, PSA 51.02, QED 0.47
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: BBGSZCOCMWDNJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: GHYHCRPMRUPLNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.45, ALogP 3.69, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: MTWUOOXRRZRVAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 379.45, ALogP 3.39, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: XUUQEFSRPJIEFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 428.32, ALogP 4.14, HBA 7, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: SXOUOEOFPBGVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.44, ALogP 3.53, HBA 8, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: OUMPJKLCJUSVBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 349.42, ALogP 3.38, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12
InChIKey: JKQZJXLBDNOXFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.41, ALogP 2.77, HBA 8, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: NWAITTARKSRCQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.41, ALogP 3.52, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4cccc(Cl)c4)cnc3c12
InChIKey: VUZLYBRTAQEVIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: RBLVGJFRSMTPTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: YQOGQABYYVWKJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: UJLTZVKIWIVYFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.51, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SOULTXIXJUMFDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.46, ALogP 3.15, HBA 9, HBD 1, PSA 91.16, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: DKKIMUKRHSOGAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.82, ALogP 3.09, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: YLSUDQILVFXJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.4, ALogP 2.74, HBA 7, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: LTOOSUBYNLLHOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.4, ALogP 2.44, HBA 8, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: KKUDURGNHUAQTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.27, ALogP 3.2, HBA 7, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: YYVVEJSNAMCCET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: ZOCDWBGBPWHBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.37, ALogP 2.57, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12
InChIKey: WBUGNEOKPPFOQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: ZWGHMVXHXRTKNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 377.39, ALogP 2.16, HBA 9, HBD 1, PSA 91.16, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: CKBJXWGBCBLAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: GOBYERFJMNPSFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5occc5c4)cnc3c12
InChIKey: PIFCEBFHXHBONI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.4, ALogP 3.18, HBA 8, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: GEABYMBFDXCSFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.47, ALogP 3.65, HBA 8, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SQYRBODOBCAROZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.4, ALogP 4.62, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: JFLSLZLXRTWYJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KWFCJFTZAXQGSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.42, ALogP 4.85, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIKey: UJLALSFRZGXQFZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: MUTOQFPGGSSVLM-QKVFXAPYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 416.38, ALogP 3.6, HBA 5, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: ZEYKOXALDHNSKI-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 396.4, ALogP 2.26, HBA 6, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: UXGTUHTUFCYCPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.44, ALogP 3.83, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1c(Cl)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: FFENCJNTMAOQOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.89, ALogP 4.35, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: XSJJSPRQIAELIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.46, ALogP 3.6, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1nc(CNC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc2)cs1
InChIKey: WNLNIJQBMRFLAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1
InChIKey: FTHCHPDGJBUELK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.42, ALogP 3.07, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: OLVRNGODZLMUKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.45, ALogP 3.19, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.42, ALogP 3.23, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)C)cn1
InChIKey: HWLMFLICZZAURM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.44, ALogP 3.47, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79