lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: DVLZWLMDRYHSJY-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 492.62, ALogP 3.91, HBA 4, HBD 4, PSA 128.74, QED 0.29
Compound (SMILES): CCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: FOBYPVUTMKWMOS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.48, ALogP 1.45, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: MYLCSLDTDYWTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.51, ALogP 1.7, HBA 4, HBD 4, PSA 128.74, QED 0.35
Compound (SMILES): CCCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DCOVCPHGKHWFHJ-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.53, ALogP 2.23, HBA 4, HBD 4, PSA 128.74, QED 0.24
Compound (SMILES): CCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: AIKMGHKNMALYIK-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.51, ALogP 1.84, HBA 4, HBD 4, PSA 128.74, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: FGNFWEVSPBDMTE-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.53, ALogP 2.09, HBA 4, HBD 4, PSA 128.74, QED 0.33
Compound (SMILES): CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: YZOJCRLYJDNFSE-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.56, ALogP 2.48, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: OTCRDVYALLIGLU-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.58, ALogP 2.68, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: UVEYGLMSNYNFPA-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.52, ALogP 2.87, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CCCCN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DWAAMBNIPRFPIV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.46, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
InChIKey: ALAHZPBFSZUJCD-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.46, ALogP 2.09, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccs2)[C@H]1NC(C)=O
InChIKey: BPGZCCJLABIAJA-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.51, ALogP 2.7, HBA 5, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2)[C@H]1NC(C)=O
InChIKey: QRMRMLPSHCIGNI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 374.48, ALogP 2.64, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: QOLCCLLGNLIAMB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
InChIKey: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.48, ALogP 2.34, HBA 5, HBD 4, PSA 107.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: AOAWHQUBHDEJHU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.93, ALogP 3.29, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O
InChIKey: DVNHMULOEBCOQF-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 453.38, ALogP 3.4, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2F)[C@H]1NC(C)=O
InChIKey: GQXORHHJNMOULU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.47, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: OZNFTOQCIJNMRA-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.52, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XSHYAKVACIHYRB-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.54, ALogP 3.07, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
InChIKey: RQNKQPQSJRCKJX-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.45, ALogP 0.79, HBA 5, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O
InChIKey: AQEDHLQMBLGFJJ-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43
Compound (SMILES): C=CCOc1ccccc1CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SQZRQUZEBBCTFU-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2-c2ccccc2)[C@H]1NC(C)=O
InChIKey: PPTKCIFSRDCDKI-DCMFLLSESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 526.68, ALogP 5.97, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 389.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIKey: JOBIQSOOVLBJSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 552.48, ALogP 5.23, HBA 5, HBD 3, PSA 112.94, QED 0.29
Compound (SMILES): COc1ccc(NC(=S)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SARWKQZHFVAKFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 582.51, ALogP 5.24, HBA 6, HBD 3, PSA 122.17, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIKey: OHUDRQHAHCSICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 586.92, ALogP 5.89, HBA 5, HBD 3, PSA 112.94, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QUURTIORVKVBCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 597.48, ALogP 5.14, HBA 7, HBD 3, PSA 156.08, QED 0.16
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIKey: SWOWSOIJYNFICX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 631.38, ALogP 6, HBA 5, HBD 3, PSA 112.94, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(I)cc1
InChIKey: ZSXKEGXRVOAVCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 678.38, ALogP 5.84, HBA 5, HBD 3, PSA 112.94, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OEKODEVBUOYONB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 631.56, ALogP 3.88, HBA 7, HBD 4, PSA 173.1, QED 0.23
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)cc1
InChIKey: DBCGXMHNSUKOFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 566.51, ALogP 5.34, HBA 6, HBD 3, PSA 109.66, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIKey: IKPZVQZEDOLCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 557.45, ALogP 4.23, HBA 6, HBD 2, PSA 135.05, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUQCGUQGTXYBKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 571.48, ALogP 4.54, HBA 6, HBD 2, PSA 135.05, QED 0.35
Compound (SMILES): Nc1nc(=O)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: HHUNJXUYIOPKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.31, ALogP 2.37, HBA 6, HBD 3, PSA 136.86, QED 0.43
Compound (SMILES): Nc1nc(=S)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: TVMSHOVHQZAERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.38, ALogP 3.74, HBA 6, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIKey: QZMJGVJFLNVCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.43, ALogP 4.82, HBA 5, HBD 3, PSA 96.67, QED 0.36
Compound (SMILES): C/C(S)=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZDYJLNOGZWQHNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.39, ALogP 4.41, HBA 5, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): Cc1nc(S)c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: SFEUWZWDJUJKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.39, ALogP 4.09, HBA 6, HBD 2, PSA 90.87, QED 0.35
Compound (SMILES): CC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JPVYQIISMMKRPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 501.36, ALogP 3.34, HBA 6, HBD 2, PSA 135.05, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccc(Br)cc1
InChIKey: QPKBOSLBNMSUAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 600.29, ALogP 5.44, HBA 5, HBD 2, PSA 117.98, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIKey: RMAKRKCLVDKPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 625.5, ALogP 5.62, HBA 7, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1
InChIKey: KASAXVUFAAEBGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 694.39, ALogP 6.93, HBA 7, HBD 1, PSA 117.05, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: OVJFQPIFXZBDKN-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.56, ALogP 2.38, HBA 4, HBD 5, PSA 128.3, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: TVFIUFWZBUOQNV-FQEVSTJZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.52, ALogP 2.82, HBA 3, HBD 5, PSA 128.3, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: WQGSJOUVABNUDY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.51, ALogP 1.24, HBA 4, HBD 6, PSA 140.33, QED 0.18
Compound (SMILES): Cc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RJOLGHACSYBAFP-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.51, ALogP 2.61, HBA 5, HBD 5, PSA 154.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)no1)C(=O)O
InChIKey: WIMNRNLYGLYHJF-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: WGOLVFJPSBVXMS-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nnc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: XVLXSGJIEVEISG-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1oc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIKey: DAFWJIQCPWKKEK-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.58, ALogP 3.97, HBA 5, HBD 5, PSA 154.33, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)[nH]c1-c1ccccc1)C(=O)O
InChIKey: UGZOTXNTWGANNE-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.6, ALogP 3.7, HBA 4, HBD 6, PSA 156.98, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1c[nH]c(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: VQSBEOLLSPCBBL-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.5, ALogP 2.04, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RFBOIZXPIAOMAX-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.53, ALogP 2.34, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)nc(C(c2ccccc2)c2ccccc2)n1C
InChIKey: PEHKXYVHFLFHLR-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in CHO cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in CHO cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: SXZOHBBSSIEDDY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0SYQ0
Assay: Inhibition of mPGES-1 in dog whole blood assessed as inhibition of LPS-induced PGE2 production after overnight incubation
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCSCC3)O2)CC1
InChIKey: AKODHNGEOUFORT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 364.51, ALogP 2.46, HBA 6, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCOCC3)O2)CC1
InChIKey: UNSHPSDZXKDZDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.44, ALogP 1.74, HBA 6, HBD 0, PSA 43.4, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(Cc4ccccc4)CC3)O2)CC1
InChIKey: LRLMUKKGKWCSTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 437.58, ALogP 3.22, HBA 6, HBD 0, PSA 37.41, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCS(=O)(=O)CC3)O2)CC1
InChIKey: BQWXWYVQIVCGBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.51, ALogP 1.14, HBA 7, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCNCC3)O2)CC1
InChIKey: BQGYIRQTWGRQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.46, ALogP 1.31, HBA 6, HBD 1, PSA 46.2, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccc4)CC3)O2)CC1
InChIKey: YMCAXSPZJNPMHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.56, ALogP 3.23, HBA 6, HBD 0, PSA 37.41, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccn4)CC3)O2)CC1
InChIKey: FHQARSACZPJNBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.55, ALogP 2.62, HBA 7, HBD 0, PSA 50.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1
InChIKey: LVRQFEKCQMNAQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.57, ALogP 2.87, HBA 6, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)O2)CC1
InChIKey: AEOKAVWIADBGHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.56, ALogP 3.88, HBA 6, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccco4)CC3)O2)CC1
InChIKey: RMARPDOMKGOSCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.53, ALogP 2.46, HBA 7, HBD 0, PSA 67.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1
InChIKey: OKPOTQGIJMVOCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 457.62, ALogP 3.13, HBA 6, HBD 0, PSA 54.48, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCN4)CC3)O2)CC1
InChIKey: PCMIZIOZMQFVGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.58, ALogP 1.3, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1
InChIKey: ZPEUIKDDMPOHBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.5, ALogP 1.57, HBA 6, HBD 0, PSA 54.48, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C(F)(F)F)CC3)O2)CC1
InChIKey: RPHOENXERNUVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 443.47, ALogP 2.11, HBA 6, HBD 0, PSA 54.48, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccccc4)CC3)O2)CC1
InChIKey: BVRXELLJAMJMOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 487.62, ALogP 2.41, HBA 7, HBD 0, PSA 71.55, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)O2)CC1
InChIKey: VQLNHQYXLDPOCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.65, ALogP 2.72, HBA 7, HBD 0, PSA 71.55, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1
InChIKey: POAIEWIIIXKJRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.07, ALogP 3.07, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1
InChIKey: QCESWGLBLOFLSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 571.62, ALogP 3.31, HBA 8, HBD 0, PSA 80.78, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1
InChIKey: KTBIQCRMHWZGGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1
InChIKey: YGIDWKQNKMDZJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1
InChIKey: BHUCMEWUSAGOPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.65, ALogP 2.48, HBA 8, HBD 0, PSA 71.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(C)(=O)=O)CC3)O2)CC1
InChIKey: BWIJSERURKMDCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 425.55, ALogP 0.98, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIKey: FNKLENUNYYYGFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.58, ALogP 3.26, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIKey: TXHNBTNTYPCQQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1
InChIKey: MUMWILQJBILXOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.77
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
InChIKey: ZZRRYEXYIVBDNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in human MT2 cells assessed as protection against viral infection by MTT assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.36, ALogP 2.81, HBA 7, HBD 1, PSA 101.52, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39