lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1
InChIKey: NXSXRIHXEQSYEZ-KNJMJIDISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: inhibition of rat cortex POP
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.55, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1
InChIKey: IQVQCEHRAJVTIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.43, ALogP 4.26, HBA 8, HBD 2, PSA 94.33, QED 0.49
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1
InChIKey: WDODXHIHBXLMFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.22, HBA 8, HBD 2, PSA 94.33, QED 0.51
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1
InChIKey: JHRALBGFEUFYOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO
InChIKey: LOQZMNRVCPCVIX-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human PBMC
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.4, ALogP 1.77, HBA 4, HBD 1, PSA 70.08, QED 0.91
Compound (SMILES): CCC(C)C(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JOIUUNDRSZOUJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: ZVPBSBNCFUFURP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)CC
InChIKey: LOFVHDSPKRGLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WYSWMHFXVFMYFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WOMSXLSQHHFTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LRAQKUJCOXKVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HDHLPKXNAXCWMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCCC4)c13)CNC2=O
InChIKey: BVMNEXLWCLAYGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.64, ALogP 6.28, HBA 5, HBD 1, PSA 61.08, QED 0.36
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CC4CCCCC4)c13)CNC2=O
InChIKey: YOSNZLGNAZKSBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 508.67, ALogP 6.36, HBA 5, HBD 1, PSA 61.08, QED 0.35
Compound (SMILES): C=CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GKJXGTUYSYXWBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.56, ALogP 4.96, HBA 5, HBD 1, PSA 61.08, QED 0.45
Compound (SMILES): CCOCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ASSVMZXJIAJLTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.6, ALogP 4.82, HBA 6, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: DBTSLUJDTRBXDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 5.86, HBA 4, HBD 1, PSA 51.8, QED 0.47
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12
InChIKey: RVJGCFAHXOTBRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.44, ALogP 4.55, HBA 5, HBD 2, PSA 72.03, QED 0.57
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12
InChIKey: UJUQRSNKPCVYNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.54, HBA 5, HBD 2, PSA 89.1, QED 0.55
Compound (SMILES): COC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: QWXVYOSGNIDFQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.63, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12
InChIKey: ZJNYSQMTPKBBCH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 4.75, HBA 6, HBD 2, PSA 81.26, QED 0.56
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: TZIGXNATHZDTPE-ZRNGKTOUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.26, ALogP 4.2, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30440 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: JZCVYBQWYSYJEA-WPCRTTGESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.79, ALogP 3.83, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
InChIKey: WFWYBEKBFWVQBF-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 427.51, ALogP 3.26, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCCN2
InChIKey: UUQBDBYKPIHDLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 362.52, ALogP 4.92, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: OLVQEUVZKPOXJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 270.35, ALogP 1, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIKey: CXCZDVRUMYTFMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.55, ALogP 3.77, HBA 6, HBD 2, PSA 81.31, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O
InChIKey: PMUHQDLLPQQYNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.57, ALogP 4.16, HBA 6, HBD 2, PSA 81.31, QED 0.47
Compound (SMILES): CCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ISFFVEFJUZTAIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.67, ALogP 5.12, HBA 6, HBD 1, PSA 64.32, QED 0.39
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIKey: XDDKJJLWQBEZES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.49, ALogP 4.31, HBA 4, HBD 2, PSA 71.94, QED 0.49
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12
InChIKey: RMEFKNZZHDCHGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.43, ALogP 4.7, HBA 6, HBD 3, PSA 84.06, QED 0.5
Compound (SMILES): COc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: LIRJSHARPOXCLR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.49, ALogP 4.31, HBA 6, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(O)c3)cc12
InChIKey: QCUUDSQQOCLPFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.46, ALogP 4, HBA 6, HBD 3, PSA 98.05, QED 0.51
Compound (SMILES): COc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIKey: WOXPVFLBCQFWPE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.49, ALogP 4.31, HBA 6, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(Cl)c3)cc12
InChIKey: BZRVKEGDBCUXDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.9, ALogP 4.95, HBA 5, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: GOTIIFLZZULEEL-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 449.46, ALogP 3.23, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FJESWXBARXLORJ-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
InChIKey: ZACJKMOEFBPFHF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 416.49, ALogP 3.46, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: BQGSBVIAYOMDCR-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.65, ALogP 5.94, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C)c13)CNC2=O
InChIKey: ULZBQUZLJDZNPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.52, ALogP 4.32, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: BUCPADLKYCJDQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.55, ALogP 4.8, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: UUBXBQZHBPECIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.57, ALogP 5.19, HBA 5, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): CC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: SVRMYHWEROXUTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.57, ALogP 5.36, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: WUUOFVCLZPFLPB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.49, ALogP 4.61, HBA 5, HBD 2, PSA 77.82, QED 0.56
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12
InChIKey: TYMAAYVGPSQCHD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.46, ALogP 4.3, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(CN)cc12
InChIKey: LUCWOKPQXXZYPO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.71, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(C)N)cc12
InChIKey: GZRMTEKIJSSDOK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.39, ALogP 3.27, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: UAVAXHHYPYDOLL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.42, ALogP 3.66, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: POPPTVCPKRFFPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.44, ALogP 4.05, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)cccc12
InChIKey: SWNOXHJBMDOXFE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): C[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expressed in CHO cells after 20 hrs by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: NBZQJLYIHAVGNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: RBIBLTVKXKUJGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCC4)c13)CNC2=O
InChIKey: OKAGZQCHRAGISN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.61, ALogP 5.89, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIKey: ZTHVCILSXGIVMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurements
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.55, ALogP 3.77, HBA 6, HBD 2, PSA 81.31, QED 0.49
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)C(C)C)cc12
InChIKey: WVSYILHGODYJNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.44, ALogP 3.9, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)CC(C)C)cc12
InChIKey: NBFZFFNTBDLMKY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human GTM3 cells by impedance assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.47, ALogP 4.29, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=c1c2ccccc2oc2ccc(Cn3ccnc3)cc12
InChIKey: FWPREHSGJHCERR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 1140.4 nM (pChEMBL 5.940000057220459)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2cccc(Cn3ccnc3)c12
InChIKey: FJYGKMHQKKRCON-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)c(Oc2ccccc2)c1
InChIKey: JIPGEBKJKOMJSL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.3, ALogP 3.63, HBA 5, HBD 0, PSA 70.19, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: MQPBTVIMKAUQQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.29, ALogP 1.8, HBA 5, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): CCn1cnc2c(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)nc([C@H]3CC[C@H](N)CC3)nc21
InChIKey: FGMSUCIOAMNCKF-HDJSIYSDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.43, ALogP 2.61, HBA 8, HBD 5, PSA 176.48, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1
InChIKey: NJARPUHZDSAXPL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 4.82, HBA 6, HBD 3, PSA 109.75, QED 0.39
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WJRPDVXQPKIFPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alpha-Me-serotonin-induced intracellular calcium mobilization by spectrophotometry
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: IKAWOPIOHHKTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alpha-Me-serotonin-induced intracellular calcium mobilization by spectrophotometry
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.4, ALogP 2.09, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIKey: PYVCLVFHOSRDCW-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21575
Assay: Inhibition of dynamin 1-mediated synaptic vesicle endocytosis in Sprague-Dawley rat synaptosomes assessed as uptake of FM 4-64 dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.81, ALogP 4, HBA 6, HBD 2, PSA 146.92, QED 0.33
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: FQFLQQWHOCNXQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: BMMDNFSOYOPLJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: MJNRKJNEVQCSGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: KEQYWVWFPKVEHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: KTSROZJJBCCRGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: LTIGBEPXXOGOFS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.64, ALogP 5.02, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: YTZANMHQMXVVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alpha-Me-serotonin-induced intracellular calcium mobilization by spectrophotometry
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.42, ALogP 2.48, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: ZIJHQJYYMUFTLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alpha-Me-serotonin-induced intracellular calcium mobilization by spectrophotometry
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: LQZDBOQHVFTGOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 313.4, ALogP 3.36, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FBWRCRYYBACCOH-KCCKNQBXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 849, ALogP 0, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O
InChIKey: WIPHQXXPMAFGBP-KAYIZFEWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 799.88, ALogP -2.86, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
InChIKey: XQEGTLKERLJHMK-DORITFQFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 827.94, ALogP -2.22, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)C1CCCCC1
InChIKey: VWDPXMPUFFUQLR-OMOXUGFUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 813.91, ALogP -2.6, HBA 10, HBD 10, PSA 313.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PBNMBULNRARQKS-ACHRGXQGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 772.9, ALogP -1.22, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QVHZENRAAKRNMB-IRWXFJROSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 786.93, ALogP -0.83, HBA 9, HBD 9, PSA 284.09, QED 0.06
Compound (SMILES): CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OSSSLCJZHGUPON-DVFSMRMGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibition of bovine spleen cathepsin L
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 829.95, ALogP -2.1, HBA 10, HBD 10, PSA 313.19, QED 0.05
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NCCO)cc1-c1ccccc1Cl
InChIKey: NFUWMFTULXHEKZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 559.94, ALogP 6.78, HBA 4, HBD 2, PSA 65.46, QED 0.31
Compound (SMILES): COCCNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: KPSHRAGASWDIHK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 93.25 nM (pChEMBL 7.03000020980835)
Descriptors: MW 573.97, ALogP 7.44, HBA 4, HBD 1, PSA 54.46, QED 0.22
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XNVACWCCVJPZOD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.6, ALogP 4.32, HBA 5, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: OTPXFDNEIWKIRR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: DJEZLMWPADVNJX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 486.61, ALogP 4.71, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1
InChIKey: JNXQJQFGJQPMOR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6R (unknown origin) transfected in NG108-15 cells co-transfected with CAMYEL assessed as reduction in cAMP levels after 5 mins by Coelanterazine H-based BRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VOOFUNKBLIGEBY-AQRCPPRCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 760.93, ALogP -0.27, HBA 9, HBD 9, PSA 295, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BJRWVKNIQAXOEM-ZZADNGCVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 2051.5
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC
InChIKey: VOVAGVBKWJSPCY-RYEPHOAJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 2032.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAXMJUZHEWAVMJ-INUPOUJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2775.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FKTXCMVVZXVLFV-XLYUUJAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3471.24
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: MYXKMTKFUPOTOZ-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at NK2 receptor in human urinary bladder assessed as inhibition of [beta-Ala8]NKA(4-10)-induced tissue contractions
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 630.9, ALogP 5.8, HBA 6, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): CN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: HGZMZNGGJOZVFE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 573.97, ALogP 6.81, HBA 4, HBD 1, PSA 56.67, QED 0.32
Compound (SMILES): CCN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: VVRKQCXRSANSIV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 12.22 nM (pChEMBL 7.909999847412109)
Descriptors: MW 587.99, ALogP 7.2, HBA 4, HBD 1, PSA 56.67, QED 0.28
Compound (SMILES): CCCN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: VPPFVSVLCATXPY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 602.02, ALogP 7.59, HBA 4, HBD 1, PSA 56.67, QED 0.26
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C(C)(C)C)c1
InChIKey: CXWOTFGJCKJHPO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530.67, ALogP 4.89, HBA 6, HBD 1, PSA 79.31, QED 0.42