lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: GCLHWMMVABGRHR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.43, ALogP 4.12, HBA 7, HBD 1, PSA 113.07, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: CGCQYSKWKUAJTP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.29, ALogP 2.77, HBA 3, HBD 2, PSA 66.37, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: KYSZMTKRAGNSIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 2.47, HBA 4, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1nccc21
InChIKey: BKCIYHURJAYXPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: YIASLOJXQZWFKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP 2.16, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: WHXDMJZCMZLHDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 1.86, HBA 5, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1n1nccc21
InChIKey: PMXIKEQFDKDKSV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.25, ALogP 1.56, HBA 5, HBD 3, PSA 99.49, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]ncc1c1[nH]c3ccccc3c21
InChIKey: XBPSBLTUCDXDKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c4cn[nH]c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: QXOHCEQDELXFKB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.28, ALogP 2.39, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HHBOFAIEPRHUSR-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor (unknown origin)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.34, ALogP 2.01, HBA 3, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KPYFHKXGOZSVEX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 by caliper method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-AFNCTOJWSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 by caliper method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
InChIKey: HFQZOXVLNQONST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 602.69, ALogP 2.71, HBA 10, HBD 4, PSA 157.12, QED 0.18
Compound (SMILES): COC(=O)/C(C#N)=C/c1cccc(OC)c1O
InChIKey: MUFYUHRQYLPKRH-RMKNXTFCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 233.22, ALogP 1.48, HBA 5, HBD 1, PSA 79.55, QED 0.49
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 by caliper method
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by caliper method
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): COCC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2cc3ccccc3n2C)n2nc(C(F)(F)F)cc2N1
InChIKey: MHQFMMJRYPCUAC-UQBPGWFLSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of KV4.3 ion channel
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.55, ALogP 4.97, HBA 8, HBD 1, PSA 90.35, QED 0.38
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HORZMXGVSURXCK-IBGZPJMESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 452.23, ALogP 2.51, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change pretreated for 20 mins measured after 1 hr by flow cytometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: PEWSRKLYJFUTRV-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 326.29, ALogP -1.7, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UQERKZWKUCVXID-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.47, ALogP -0.18, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: JGZBBSGVGDLNCI-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 442.48, ALogP -0.6, HBA 11, HBD 6, PSA 186.46, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IGMOGRIYXGJZIA-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2082 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.36, ALogP 0.58, HBA 10, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TXMBOCGCZJDFNZ-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 658.8, ALogP 3.67, HBA 11, HBD 6, PSA 189.54, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TYSDUJZYVHSLHX-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 674.8, ALogP 3.37, HBA 12, HBD 7, PSA 209.77, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQCZJYTXAWXOND-RKMGSRDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 630.8, ALogP 2.47, HBA 13, HBD 6, PSA 189.54, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: QIMAEJZEQKSMHZ-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.54, ALogP 1.96, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LPUCXUCWIQBLNE-KCIBBDPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 607.72, ALogP 3.48, HBA 10, HBD 5, PSA 146.45, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SXDHYNBQGIKNJB-KCIBBDPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 622.73, ALogP 3.06, HBA 11, HBD 6, PSA 172.47, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XINQUHWFRVILKN-KCIBBDPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 686.61, ALogP 4.24, HBA 10, HBD 5, PSA 146.45, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AGLLTBWZMRXXOV-FWBSXESASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 839.05, ALogP 7.33, HBA 11, HBD 6, PSA 175.55, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZICUBSLOCNALOA-FWBSXESASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 855.05, ALogP 7.03, HBA 12, HBD 7, PSA 195.78, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KGGRLFLXKXSBIC-MPBXGEDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 3914 nM (pChEMBL 5.409999847412109)
Descriptors: MW 811.05, ALogP 6.13, HBA 13, HBD 6, PSA 175.55, QED 0.04
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: UXWYTBDXANDLMB-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.51, ALogP 1.57, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OPDLTDYIRKUEAX-YHEPOBCMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 841.03, ALogP 6.64, HBA 12, HBD 7, PSA 195.78, QED 0.07
Compound (SMILES): COc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1CN1CCOCC1
InChIKey: YZGMKGBHROIZAV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.55, ALogP 4.11, HBA 9, HBD 1, PSA 132.85, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(C(=O)N5CCOCC5)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: MODPZAAGKCTXOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.51, ALogP 3.74, HBA 8, HBD 1, PSA 140.69, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: UELXVNSQOCVNFH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.41, ALogP 3.85, HBA 7, HBD 2, PSA 137.17, QED 0.28
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)O)cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1
InChIKey: KUAFJFYLMCTXAK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.7, ALogP 6.29, HBA 9, HBD 2, PSA 160.56, QED 0.13
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: YJEOSHSLFWMFMN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)c1
InChIKey: TYJNAOJBBUASBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(O)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: GGLSETAIBBMJEC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc(OC)c1OC
InChIKey: VSKQLZAAKXCWLA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.47, ALogP 4.29, HBA 9, HBD 1, PSA 138.84, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: IKSPEUQZRJJPPT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 608.96, ALogP 7.52, HBA 7, HBD 1, PSA 120.38, QED 0.14
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccs4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RXCXMNWWCSHXIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.42, ALogP 4.33, HBA 7, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RTCKJEAKEJPCOE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: FWCLNCFCXODULY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): Nc1cc(C(=O)O)ccc1Cn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: DUVVFBOQWLMGGT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 578.98, ALogP 7.19, HBA 6, HBD 2, PSA 103.26, QED 0.19
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: QRGDMLKERHOVJR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.96, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.21
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: BWMBAFLLRDMYGC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addition by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614, ALogP 6.8, HBA 7, HBD 1, PSA 111.38, QED 0.2
Compound (SMILES): COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: RBBCOIXYLPMIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 34620 nM (pChEMBL 4.460000038146973)
Descriptors: MW 682.82, ALogP 7.12, HBA 4, HBD 0, PSA 36.92, QED 0.3
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: IGIRETJJHMVFCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 26376 nM (pChEMBL 4.579999923706055)
Descriptors: MW 346.8, ALogP 3.39, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
InChIKey: SSGKSCGDZLLLIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 93420 nM (pChEMBL 4.03000020980835)
Descriptors: MW 863.03, ALogP 8.74, HBA 7, HBD 0, PSA 64.61, QED 0.19
Compound (SMILES): COc1cc(OC)c(Cc2cc(OC)c(OC)c(Br)c2Br)c(OC)c1Br
InChIKey: FLLBNCATQDNXFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 57870 nM (pChEMBL 4.239999771118164)
Descriptors: MW 555.06, ALogP 5.61, HBA 5, HBD 0, PSA 46.15, QED 0.45
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
InChIKey: GEOLICWGMIJJFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 61140 nM (pChEMBL 4.210000038146973)
Descriptors: MW 633.95, ALogP 6.37, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: IUAHTDMRRTZBNE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Noncompetitive inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.37, ALogP 4.54, HBA 1, HBD 1, PSA 32.86, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DBRMVZXZTMRASR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Uncompetitive inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.42, ALogP 5.77, HBA 5, HBD 2, PSA 101.7, QED 0.29
Compound (SMILES): COc1cc(Nc2cc3ccccc3cc2C(=O)O)ccc1OCc1ccccc1
InChIKey: SAMZYECIWSSOQJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Uncompetitive inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.45, ALogP 5.87, HBA 4, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: LQRVYGWBPZBLIC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Competitive inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.35, ALogP 4.26, HBA 2, HBD 1, PSA 42.09, QED 0.57
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: LBASFVDZEVLDQP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Competitive inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.34, ALogP 4.17, HBA 4, HBD 1, PSA 85.23, QED 0.34
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-FERBBOLQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-GMUIIQOCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: ZGFXRISUXOJOLE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.99, ALogP 3.82, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIKey: AHLIOYKRAKANRB-BBNYVJOESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.95, ALogP 3.26, HBA 6, HBD 3, PSA 113.24, QED 0.6
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)ccc21
InChIKey: QVDPABSEHBAHOD-DOTOQJQBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 442.95, ALogP 3.63, HBA 6, HBD 3, PSA 113.24, QED 0.65
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UHZSDVNOWGZQIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.63, ALogP 7.99, HBA 5, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
InChIKey: XWMHHMXKNMXGDP-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.95, ALogP 4.64, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32