lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ODILEFUCNAPKNZ-ZCKFPKQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-type inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.86, ALogP 9.5, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JJBKRWWJHLKUEK-DFHVBEEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.77, ALogP 8.28, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 65.42 nM (pChEMBL 7.179999828338623)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of purified EGFR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Competitive inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using varying (Ac)RHKK(Ac)-AMC substrate by fluorescence assay based Morrison's equation based enzyme kinetic analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Fc1ccc2cnn(N=C3NCCN3)c2c1
InChIKey: IYLGKCYRBQLWIN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor expressed in CHO-K1 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1cccc2cnn(N=C3NCCN3)c12
InChIKey: NGEQXHFDGLOZSS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor expressed in CHO-K1 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: BXVKBNPNUFOKOS-UHFFFAOYSA-N
Target: Bifunctional chorismate mutase/prephenate dehydratase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9J8
Assay: Competitive inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.2, ALogP 1.82, HBA 10, HBD 0, PSA 152.02, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SPJCDWMOZIAYNB-HKBQPEDESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 583.78, ALogP 6.82, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KADKUQSSIRPDHT-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.66, ALogP 5.25, HBA 4, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1971.24
Compound (SMILES): N=C(N)Nc1cccc(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YKCDVZGMEHGJGV-MLCCFXAWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 0.2, HBA 4, HBD 6, PSA 160.11, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: XBBNZGWNCBWFDK-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Binding affinity to recombinant MrgX1 (unknown origin) by chromatography-based technique
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.56, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3cccc(Br)c3)no2)cc1
InChIKey: KQOGWTYAPDDERF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.23, ALogP 4.1, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Cc1cc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)ccc1F
InChIKey: PYBFLADPIRBTBJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.35, ALogP 3.78, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CC(Oc1ccc(CCC(=O)O)cc1)c1nc(-c2ccccc2)no1
InChIKey: GKFZNERTDDLVDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.36, ALogP 3.89, HBA 5, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: NYRBPTWGHWAQCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.37, ALogP 3.39, HBA 6, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2noc(-c3ccccc3)n2)cc1
InChIKey: BCRQKJRLDYPHSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.34, ALogP 3.33, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): COc1cccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)c1
InChIKey: NSMCIEPEYSIJRB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.36, ALogP 3.34, HBA 6, HBD 1, PSA 94.68, QED 0.66
Compound (SMILES): COc1cccc(-c2noc(COc3ccc(CCC(=O)O)cc3Cl)n2)c1
InChIKey: ZNUMOPISFAQBBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.81, ALogP 3.99, HBA 6, HBD 1, PSA 94.68, QED 0.62
Compound (SMILES): CC(Oc1ccc(CCC(=O)O)cc1)c1nc(-c2cccs2)no1
InChIKey: NSDMNSNGHATNCO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.39, ALogP 3.96, HBA 6, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): Cc1cccc(-c2noc(COc3ccc(CCC(=O)O)cc3Cl)n2)c1
InChIKey: DKEZIGHJFVYADO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.81, ALogP 4.29, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: FSTOZSRWYHDMLY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)c(Cl)c1
InChIKey: VLULWUWLJHVBQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 426.78, ALogP 5.01, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccco3)no2)cc1
InChIKey: CRCILRFREZYBAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.3, ALogP 2.93, HBA 6, HBD 1, PSA 98.59, QED 0.72
Compound (SMILES): O=C(O)Cc1ccc(OCc2nc(-c3cccc(Cl)c3)no2)cc1
InChIKey: RQJMSDATLPVGLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 344.75, ALogP 3.6, HBA 5, HBD 1, PSA 85.45, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3
InChIKey: KSQRSKKEHRYRCT-IZCXAEKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.51, ALogP 4.38, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LJWAFIOEQZETMX-SNTIZLKRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.54, ALogP 2.11, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): CN(C)c1ccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1
InChIKey: AVTABSHKAQXPLX-PUZMVAROSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.59, ALogP 2.47, HBA 11, HBD 5, PSA 139.55, QED 0.26
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O
InChIKey: QTVUFYVTUBEGRR-IXZQUYOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.5, ALogP 1.2, HBA 12, HBD 5, PSA 162.09, QED 0.29
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cccnc3)ncc2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O
InChIKey: YMNBIIPBGMIQSI-DGWLBADLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.51, ALogP 1.8, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: HDAGTGHKORQASF-IHHCABKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.54, ALogP 1.81, HBA 12, HBD 5, PSA 158.43, QED 0.26
Compound (SMILES): CN(C)c1cccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1
InChIKey: DDMNJTFOPWEYEK-PUZMVAROSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.59, ALogP 2.47, HBA 11, HBD 5, PSA 139.55, QED 0.26
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NC3CC3)ncc2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O
InChIKey: VTUXPSKPKSKQTO-NRXFTUCASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.49, ALogP 1.24, HBA 10, HBD 5, PSA 136.31, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccncc3s2)[C@H](O)[C@@H]1O
InChIKey: BGUZYXYKAWUZCF-AIPUMIGSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.5, ALogP 1.2, HBA 12, HBD 5, PSA 162.09, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: SJOGURVJQVGSTO-OWCDTVLYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.54, ALogP 1.81, HBA 12, HBD 5, PSA 158.43, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: KDAMRHXKXPPGQB-WTMJQUOKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.54, ALogP 2.11, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cccnc3)ncc2-c2nc3ccncc3s2)[C@H](O)[C@@H]1O
InChIKey: IAQALNICVITHMH-PTFKWJCZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.51, ALogP 1.8, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccncc3)ncc2-c2nccs2)[C@H](O)[C@@H]1O
InChIKey: KJJQPXFQMUMBIH-QZKOUSHUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.46, ALogP 1.25, HBA 10, HBD 5, PSA 136.31, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(-c3cscn3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: WABRYJOBURJTEM-QVDUIBETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.52, ALogP 1.87, HBA 10, HBD 5, PSA 136.31, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3cncs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: MVARZLLIKDETLM-QVDUIBETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.52, ALogP 1.87, HBA 10, HBD 5, PSA 136.31, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-n3cccn3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: RGNKXANHJKNZRL-UWIFEVILSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.47, ALogP 0.93, HBA 10, HBD 5, PSA 141.24, QED 0.4
Compound (SMILES): COc1cc(Nc2ncc(-n3cccn3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: CMRYWUGALSEVBU-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 6008 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.44, ALogP 0.32, HBA 11, HBD 5, PSA 150.47, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@H]4Cc4ccccc4)c3)cc2)cc1
InChIKey: XVJCPFOBKZATEY-JGCGQSQUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.71, ALogP 6.73, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: TYIAGOIUAXCVPG-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.6, ALogP 6.45, HBA 4, HBD 2, PSA 87.74, QED 0.24
Compound (SMILES): CCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: MZEDRPVZWIJFGP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 499.61, ALogP 5.42, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: KUYBUYXZVCDEPQ-UUWRZZSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.8, ALogP 8.15, HBA 4, HBD 2, PSA 87.74, QED 0.14
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CC2)cc1)c1cccc(CN2C(=O)OC[C@H]2Cc2ccccc2)c1
InChIKey: QUSSDNYXUHZONQ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.54, ALogP 4.39, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: ZUPZVOKXJYNBAD-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 5.81, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@@H]4Cc4ccccc4)c3)cc2)cc1
InChIKey: XVJCPFOBKZATEY-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.71, ALogP 6.73, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@@H]3Cc3ccccc3)c2)cc1
InChIKey: TYIAGOIUAXCVPG-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.6, ALogP 6.45, HBA 4, HBD 2, PSA 87.74, QED 0.24
Compound (SMILES): CCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@@H]3Cc3ccccc3)c2)cc1
InChIKey: MZEDRPVZWIJFGP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 5.42, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIKey: HVYFWWFTKGRBIY-UVMFRMCBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 631.77, ALogP 7.19, HBA 5, HBD 2, PSA 104.81, QED 0.19
Compound (SMILES): CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: MXGAPSURGHJIRP-MUAVYFROSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 555.68, ALogP 6.23, HBA 5, HBD 2, PSA 104.81, QED 0.26
Compound (SMILES): C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O
InChIKey: QLYKQZVYUDGFFR-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.59, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1
InChIKey: QGBDJBQHHKZURZ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.49, ALogP 4.72, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: FPYNLSXWEQQCNP-WFBSTBSTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 707.86, ALogP 1.45, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CC(C)CN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: WLVPPXUZMMTGPG-QEHZJEOTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 721.89, ALogP 1.7, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CC(C)CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: SJWFLLALPAEONU-IZSHNOSSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 735.91, ALogP 2.09, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): CC(C)(C)CN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: RGIONFXYMGVGKN-LTYLLROCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 735.91, ALogP 2.09, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CC(C)(C)CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: CGGZYDLXCRQLER-DHEQBGBRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 749.94, ALogP 2.48, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CCC(C)N1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: NCKMWQPTLMBZCQ-AFJSEMIKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 721.89, ALogP 1.84, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(F)F)c3)ncc2Cl)c1
InChIKey: INKLRHQSPZLHEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.82, ALogP 4.2, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1
InChIKey: DNWJLCUZQUTDQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 433.85, ALogP 4.07, HBA 7, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1
InChIKey: WAPWUDGWSZWAAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.93, ALogP 4.16, HBA 8, HBD 3, PSA 105.99, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1
InChIKey: LBLPXIPXGNPOFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 494.99, ALogP 3.99, HBA 8, HBD 3, PSA 117.07, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)NC)c3)ncc2Cl)c1
InChIKey: LGZQGMCNBJXRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 440.9, ALogP 2.55, HBA 8, HBD 4, PSA 125.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)NCC(F)(F)F)c3)ncc2Cl)c1
InChIKey: BXFFOZIRZLZQTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.89, ALogP 3.49, HBA 8, HBD 4, PSA 125.86, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N(C)C)c3)ncc2Cl)c1
InChIKey: CPOCSQBNBLULFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.92, ALogP 2.89, HBA 8, HBD 3, PSA 117.07, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1
InChIKey: KMSWAYOFCZFKSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.96, ALogP 2.67, HBA 9, HBD 3, PSA 126.3, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN(C)C)c3)ncc2Cl)c1
InChIKey: JBPHJFDIOAJJIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 440.94, ALogP 3.37, HBA 8, HBD 3, PSA 100, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN4CCOCC4)c3)ncc2Cl)c1
InChIKey: UBIWLPMJIRSFMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 482.98, ALogP 3.14, HBA 9, HBD 3, PSA 109.23, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCC)c3)ncc2Cl)c1
InChIKey: KWKDNNIHHPRNPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 441.92, ALogP 3.84, HBA 8, HBD 3, PSA 105.99, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(C)C)c3)ncc2Cl)c1
InChIKey: XJNNYIYLIOIBTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 455.95, ALogP 4.23, HBA 8, HBD 3, PSA 105.99, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(F)F)c3)ncc2Cl)c1
InChIKey: IKGAWMMRFJVOML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.88, ALogP 4.05, HBA 8, HBD 3, PSA 105.99, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1
InChIKey: PTZVTRITXCCUOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.95, ALogP 4.19, HBA 8, HBD 3, PSA 105.99, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIKey: ALSJOMXUZWBKMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 413.87, ALogP 2.8, HBA 8, HBD 4, PSA 116.99, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1
InChIKey: UBIMSTASXLNUJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 441.92, ALogP 3.58, HBA 8, HBD 4, PSA 116.99, QED 0.37