lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CN1CCCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: MCEBFAPNLMTKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.49, ALogP 2.86, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC1CN(C2=Cc3ccccc3Cn3ccnc32)CC(C)N1CCC(=O)O
InChIKey: ZXFALDNPMLUADA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.47, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): C=C(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: FSQHSKMGRAIYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.42, ALogP 2, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(O)C1CC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)C1
InChIKey: MEWLTRGECZFZDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: MZTTZMXOZUZREU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.56, ALogP 2.81, HBA 6, HBD 0, PSA 63.37, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: HFUSFQGTWBGKDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.64, ALogP 3.93, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3ccccc32)CC1
InChIKey: WGQSWRLDQGXUQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.58, ALogP 2.27, HBA 7, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): CCCCCC(=O)Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)[se]1
InChIKey: PYTGUSYCMBIYKN-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 427.41
Compound (SMILES): CC(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: WKNSNVAXUIHRLD-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.8, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)c(F)c3)c2)n1
InChIKey: ZDKTXUSNJNOZIM-SZNDQCEHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 413.88, ALogP 4.46, HBA 5, HBD 2, PSA 69.4, QED 0.62
Compound (SMILES): Cc1cc(Oc2cccc(O[C@H]3CNC[C@H]3Cc3cccc(N)n3)c2)ccc1F
InChIKey: UMNBPZTVSUHLQZ-ZHRRBRCNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.46, ALogP 4.11, HBA 5, HBD 2, PSA 69.4, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(F)c3)cc2)c1
InChIKey: YFLMTTKOWRHZTR-OFNKIYASSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 391.49, ALogP 4.13, HBA 4, HBD 2, PSA 60.17, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(Cl)c3)cc2)c1
InChIKey: YSZZSUWUGMYMNW-OFNKIYASSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.95, ALogP 4.64, HBA 4, HBD 2, PSA 60.17, QED 0.62
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Cc1nc2n(c1C)Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: SOXIOTAVNTWQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.52, ALogP 3.09, HBA 5, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): Cc1cn2c(n1)C(N1CCN(CC(C)(C)C(=O)O)CC1)=Cc1ccccc1C2
InChIKey: JAWGTZDKZCZPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.49, ALogP 2.78, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(Cl)nc32)CC1)C(=O)O
InChIKey: BBQVIKFUQPNVLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: KXJSNGUMWGPTMJ-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.48, ALogP 3.22, HBA 8, HBD 3, PSA 116.13, QED 0.39
Compound (SMILES): O=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: XXGADWBTSMHVDF-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.46, ALogP 3.58, HBA 7, HBD 2, PSA 104.1, QED 0.47
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ZHXRHBJNZARCMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.61, ALogP 2.92, HBA 7, HBD 0, PSA 72.6, QED 0.52
Compound (SMILES): CCOCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: FYAWQQTZMXAAFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.64, ALogP 3.31, HBA 7, HBD 0, PSA 72.6, QED 0.45
Compound (SMILES): CC(C)OCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: CORLLIXOPXNVDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1Cl
InChIKey: RTNNCDLCPBBRFR-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: VXSQSQGMGPEVGO-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1
InChIKey: MFTLTKLDRPHCAB-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: BZBRGBJCVXIHTK-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.31, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIKey: CGLLVVYVQPRHLQ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.31, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIKey: TUMFAAOTAQZRGI-OFNKIYASSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.5, ALogP 5.01, HBA 4, HBD 2, PSA 60.17, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1
InChIKey: LMRTYEOIBCBKCG-QPPBQGQZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.52, ALogP 4.43, HBA 4, HBD 2, PSA 60.17, QED 0.64
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(Cl)c3)cc2)c1
InChIKey: OGQBSGICCCNZFV-XXBNENTESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 425.94, ALogP 4.78, HBA 4, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): Cc1c(Cl)nc(NC(=O)OC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: VZGOFPDZMMTZLV-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease D168V mutant by FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 720.13, ALogP 5.92, HBA 9, HBD 3, PSA 165.56, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)C(c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)NS(=O)(=O)C1CC1
InChIKey: GDRIGOKZLLTQEC-MGUTVIEOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease D168V mutant by FRET assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 606.1, ALogP 2.81, HBA 9, HBD 3, PSA 165.56, QED 0.37
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3c(Cl)cnc32)CC1)C(=O)O
InChIKey: TVBIHDSWRDFHAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(F)nc32)CC1)C(=O)O
InChIKey: VMTWXOTZXVFSPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 384.46, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): COc1cnc2n1Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: XNVKJWRHFRDBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.49, ALogP 2.48, HBA 6, HBD 1, PSA 70.83, QED 0.84
Compound (SMILES): O=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1
InChIKey: NDHRVVQUROWSOW-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.45, ALogP 3.11, HBA 8, HBD 2, PSA 121.17, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: GXSZHKDAZDOAIT-HZPDHXFCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)nc1)C1=C(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)CCC1
InChIKey: QNHVQEHQTFEODG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.47, ALogP 4.18, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1
InChIKey: QEXOFWNDNHZFRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.68, ALogP 4.35, HBA 7, HBD 0, PSA 72.6, QED 0.33
Compound (SMILES): CCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ICHWSWUZDRHGDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: JEHMSKUGFGBZMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.65, ALogP 2.84, HBA 7, HBD 0, PSA 66.61, QED 0.51
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1Cl
InChIKey: LOHMBEQRBFSYKI-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 315.2, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN1C(=O)[C@H]2C[C@]3([C@]45C[C@@H]6C(=O)N(C)[C@H](CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@H]1CO
InChIKey: VTKYLQGBLDNDHY-CCYLHAPASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): CN1C(=O)[C@]23C[C@@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-NNHHGWBYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: JZJTZCFWEOWEKC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.42, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): O=C(NCc1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1)c1ccc(F)nc1
InChIKey: FQECDJFBKXFTIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.4, ALogP 2.54, HBA 7, HBD 3, PSA 112.89, QED 0.43
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1
InChIKey: XTLNKZYASKPMLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 530.72, ALogP 3.76, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIKey: CULSXUUODLMOSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.69, ALogP 2.61, HBA 8, HBD 0, PSA 75.84, QED 0.47
Compound (SMILES): CN(C)CCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: APPCPYUGJBDNJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 504.68, ALogP 3.23, HBA 7, HBD 0, PSA 66.61, QED 0.47
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Competitive displacement of [11C]GSK1482160 from human recombinant P2X7 receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UPMYXXWLKPRNBD-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of plasma by immunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): O=C(O)CNc1nc(Cl)cn(C(C(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)c1=O
InChIKey: AOCGFBPFIMESSO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease D168V mutant by FRET assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 664.02, ALogP 3.76, HBA 9, HBD 4, PSA 176.56, QED 0.2
Compound (SMILES): O=C(O)CNc1nc(Cl)c(-c2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: WQFWMBDIPLWUJW-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease D168V mutant by FRET assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 664.02, ALogP 3.84, HBA 9, HBD 4, PSA 176.56, QED 0.2
Compound (SMILES): O=C(O)CNc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: RAUINXWYAUBXDE-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease D168V mutant by FRET assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 678.05, ALogP 3.76, HBA 9, HBD 4, PSA 176.56, QED 0.18
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: QTNZNZVMIMWDCV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.45, ALogP 3.65, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: JWIMKSZPZLWASV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.47, ALogP 4.04, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: XNWXFDCVKINATP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.5, ALogP 4.43, HBA 5, HBD 0, PSA 61.19, QED 0.4
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: IVUVZXDTPUJHFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 509.65, ALogP 4.32, HBA 6, HBD 0, PSA 63.37, QED 0.39
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccccc3Cl)c3ccccc32)CC1
InChIKey: XQUSGRXUDTVJOI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1
InChIKey: YOMZERRKMCWALK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)s1
InChIKey: LHMAHIKDKLBEPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 544.9, ALogP 6.96, HBA 8, HBD 0, PSA 74.31, QED 0.24
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1
InChIKey: OMTNSTLCWWWNGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 596.85, ALogP 7.25, HBA 8, HBD 0, PSA 74.31, QED 0.21
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): COc1ccc(OC(C)CNC(C)=O)cc1
InChIKey: XCJZKGNGRLWXRE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccccc1OC(C)CNC(C)=O
InChIKey: GHYPONWHGMHKQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CC(=O)NCC(C)Oc1ccccc1
InChIKey: VZVZEVWCYZKVFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cccc(OC(C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: LEERWRJVJRNYSA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.46, ALogP 4.37, HBA 5, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: JCMLBHBSAUYDRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 544.1, ALogP 4.98, HBA 6, HBD 0, PSA 63.37, QED 0.34
Compound (SMILES): COc1cccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)c1
InChIKey: LJHSDTNRTCEUNM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): COc1ccc(Cn2c(=O)n(C3CCN(C(=O)C4CCN(Cc5ccncc5)CC4)CC3)c3ccccc32)cc1
InChIKey: RJIDHAYRLDHKFI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 539.68, ALogP 4.33, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): COc1cccc(O[C@H](C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(O[C@@H](C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(SC(C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@H](C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@@H](C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1ccc(OCCNC(C)=O)cc1
InChIKey: DOFVTIKHBGVXSL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 209.25, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1ccccc1OCCNC(C)=O
InChIKey: LYUSMRCJQLYGGS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 209.25, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(=O)NCCOc1ccccc1
InChIKey: FFGFXXCVKFCQHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccn1
InChIKey: UHOGUADOCQXGIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.85, ALogP 3.79, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1
InChIKey: NEDPAGZVHKGXPA-ULNCZQIZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 567.68, ALogP 3.77, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: JGHWUUDYURZMLH-GLSOUHKVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.67, ALogP 2.91, HBA 8, HBD 4, PSA 177.2, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: OJPBEMKSHHKLFW-RRRNYTRKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 659.74, ALogP 3.74, HBA 8, HBD 4, PSA 177.2, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: PBLPNMKALNLULH-DYMXRVJRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 673.76, ALogP 3.62, HBA 8, HBD 4, PSA 177.2, QED 0.15
Compound (SMILES): COC(=O)C[C@H]1CCC[C@H]2CC(=O)N(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)[C@@H]12
InChIKey: RIZFXYYZCMSEJX-UDDBKKFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 660.72, ALogP 1.48, HBA 10, HBD 4, PSA 206.74, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CON1C(=O)Cc2ccccc21
InChIKey: OLYLSOAGERLSAX-JCWFFFCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 582.61, ALogP 1.49, HBA 8, HBD 4, PSA 180.44, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CON1C(=O)C[C@@H]2CCCC[C@@H]21
InChIKey: ZKLXJAFUWINICU-BPKYXHNXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.66, ALogP 1.69, HBA 8, HBD 4, PSA 180.44, QED 0.25
Compound (SMILES): COc1cccc(SCCNC(C)=O)c1
InChIKey: FBRQSCJSCUGNAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CC(=O)NCCSc1ccccc1
InChIKey: RSOVUTMFSIKQHH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 195.29, ALogP 1.91, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): COc1ccc(SCCNC(C)=O)cc1
InChIKey: YWCIUAZHSNNFTC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccccc1SCCNC(C)=O
InChIKey: LTMVFCYEJYJJBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1cccc(OC(C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(O[C@H](C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-SNVBAGLBSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(O[C@@H](C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-JTQLQIEISA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(SC(C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: JJDRNYKHCUPAGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.6, ALogP 2.73, HBA 7, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: BQJFEWXRGPPWBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.64, ALogP 2.77, HBA 8, HBD 0, PSA 84.22, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1
InChIKey: KOIKIOIHIGLQAU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.72, ALogP 3.12, HBA 8, HBD 0, PSA 56.56, QED 0.46
Compound (SMILES): FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Cl)cc1
InChIKey: MRASNHIATKPYOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 609.99, ALogP 7.35, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): COc1cccc(S[C@H](C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-SNVBAGLBSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@@H](C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-JTQLQIEISA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCC(=O)NCC(C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NC[C@@H](C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NC[C@H](C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-NSHDSACASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NCC(C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(=O)NC[C@@H](C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(=O)NC[C@H](C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-NSHDSACASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: YOUJPULCUSULFA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 3.29, HBA 6, HBD 2, PSA 74.56, QED 0.54
Compound (SMILES): CC(CN(C)C)NC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDPJIGRDFSBMRA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.51, ALogP 2.9, HBA 6, HBD 2, PSA 74.56, QED 0.62
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: BBXDZDQHRJCMJF-IOPUJYQWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-AKXWXSMUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-NJUNGNAGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: PFQRIFACFSEBLD-IJROBSLXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1031.22