lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(NCC3CC3)ncnc12
InChIKey: VNRXKVJEJVEFHR-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.62, ALogP 3.89, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNC(C)(C)C2)nc2c(NCC3CC3)ncnc12
InChIKey: VVLUPUQPMLRDDL-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.62, ALogP 3.9, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): CSc1ccccc1Nc1nc(N(C)CC2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: MCTSZZZMNZBLBL-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 464.64, ALogP 4.14, HBA 9, HBD 3, PSA 90.89, QED 0.4
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC[C@@H]3CNC[C@@H]32)nc2c(NCC3CC3)ncnc12
InChIKey: AYFLWWXYKYRICQ-AEFFLSMTSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.63, ALogP 3.9, HBA 9, HBD 3, PSA 90.89, QED 0.45
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC[C@H]3CNC[C@H]32)nc2c(NCC3CC3)ncnc12
InChIKey: AYFLWWXYKYRICQ-FUHWJXTLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.63, ALogP 3.9, HBA 9, HBD 3, PSA 90.89, QED 0.45
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@@H]3C[C@H]2CN3)nc2c(NCC3CC3)ncnc12
InChIKey: SXRUXZDRZZKTST-GJZGRUSLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.57, ALogP 3.26, HBA 9, HBD 3, PSA 90.89, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2C3CCC2CC(N)C3)nc2c(NCC3CC3)ncnc12
InChIKey: XUOOGUVZBHEGBA-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.63, ALogP 4.17, HBA 9, HBD 3, PSA 104.88, QED 0.45
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNc3ccccc3C2)nc2c(NCC3CC3)ncnc12
InChIKey: POXIDAFFTCDSBG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.63, ALogP 5.14, HBA 9, HBD 3, PSA 90.89, QED 0.31
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC3(CCNC3)C2)nc2c(NCC3CC3)ncnc12
InChIKey: QZJMWNBZGMICLJ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.63, ALogP 3.9, HBA 9, HBD 3, PSA 90.89, QED 0.45
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIKey: KJSUZJQNDNOXPX-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.6, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.47
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: ZOYULEQCQQABTO-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.68, ALogP 4.68, HBA 9, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC(N3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: XYMZLLDSUXWTKY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: XPYBPJSRGPOELY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.71, ALogP 4.92, HBA 9, HBD 3, PSA 90.89, QED 0.37
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC(N3CCN(C)CC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QTXNYFVNCGGRHE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human hepatic KHKC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.72, ALogP 3.92, HBA 10, HBD 2, PSA 85.34, QED 0.43
Compound (SMILES): CCCCc1cnc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LKERVYLDWUXQFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 2, PSA 92.51, QED 0.48
Compound (SMILES): CCCCc1c(Cl)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FMEPUAVETBWWSZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CCCCc1c(Br)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XFQKDKGUUTTZOI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.37, ALogP 4.38, HBA 6, HBD 2, PSA 92.51, QED 0.4
Compound (SMILES): CCCCc1c(I)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KXXFXGXLCZLTKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 514.37, ALogP 4.22, HBA 6, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): CCCCc1cnc(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NMJRJERMCYKMED-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.46, ALogP 3.93, HBA 6, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IGHOXCLPGGDPRG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.46, ALogP 3.82, HBA 6, HBD 2, PSA 109.58, QED 0.46
Compound (SMILES): CCCCc1cnc(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UHWUDLJKXAWXJS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 2, PSA 75.35, QED 0.63
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)ccc1O
InChIKey: QQGXBYQNXUONOC-DISAMGIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by AKT1/PKBalpha KinEASE FP fluorescein green assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 530.57, ALogP 5.38, HBA 8, HBD 1, PSA 100.52, QED 0.19
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIKey: RSFFDFLKMYMQOG-JMQWPVDRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by AKT1/PKBalpha KinEASE FP fluorescein green assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 609.47, ALogP 6.15, HBA 8, HBD 1, PSA 100.52, QED 0.15
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=Cc2ccc(OC)c(O)c2)C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: LJZKONYZMIEQTQ-UTLPMFLDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by AKT1/PKBalpha KinEASE FP fluorescein green assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 530.57, ALogP 5.38, HBA 8, HBD 1, PSA 100.52, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: KDNMXQOTQCQYES-GFJFKKAYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1962.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MOXHERJZICPFHJ-OESUGZEZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1862.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SHOXDOORFZYHLU-AFASJTDNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2111.41
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OYJIZQVLVDYHSL-FFUGAMDCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 2043.37
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICRNHJPRTJOKMZ-ZZTNTHOISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2057.4
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: LLRWJXJQZPQPFC-OTJDKZKGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1999.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: QXRVZRDOJPXTMX-PQMOQSLLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2013.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VTWYAHSLTPOFII-JCBPFGPDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1999.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WPLKZLLYKPXLGA-BKPQCTSHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2013.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NLYXTESQVJNSNF-JCBPFGPDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1971.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OZUQHTMRVZXVHF-AXNMYIDPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1943.3
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ABTWAWOMIJTOGW-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 352.43, ALogP 4.04, HBA 4, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccco3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WCLJXYXTZVAGOQ-MGPQQGTHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.39, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccoc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: PVZPLGQDXPRLRL-RBSFLKMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.39, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cc4ccccc4o3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: MLBJYLPPYAMMMF-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.45, ALogP 4.79, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3coc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IGDLLEIQVYQAGP-QGPMSJSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.45, ALogP 4.79, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SLXAGBNQHNNLFG-MGPQQGTHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.46, ALogP 4.1, HBA 5, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccsc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SADNNJWOIPPNEL-RBSFLKMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 358.46, ALogP 4.1, HBA 5, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cc4ccccc4s3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HWIZFJLXODSRNN-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.52, ALogP 5.25, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3csc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GHDQOIYGEGPTHR-QGPMSJSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.52, ALogP 5.25, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cscn3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: UHBWTJMNRPXUDI-JHJVBQTASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.5, HBA 6, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cncs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WJVGWGHKTCOKRF-JHJVBQTASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.5, HBA 6, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccccn3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SZKPGUCEQASYML-RBSFLKMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccnc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XSAXIVRKDVHLPH-BZUAXINKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccncc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GVNUDQIBBDTGFP-BZUAXINKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccncc3F)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FBEXVAVNGADXIX-BPLDGKMQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.41, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccc(F)c3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VMSQZJPIYNEWGD-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.42, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccc(C(F)(F)F)c3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IWXCHAUXLPPNNB-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.43, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: QWTJCXGRGYREOA-QGPMSJSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 391.47, ALogP 4.52, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): Cn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21
InChIKey: UGRFMKJROSINFZ-SZVBFZGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain CB1 receptor
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.49, ALogP 4.53, HBA 5, HBD 2, PSA 71.69, QED 0.61
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccccc3)c3ccccc23)OC[C@H]1O
InChIKey: HMOYCJJKDQYDQA-WCIQWLHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 4153 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.39, ALogP 1.84, HBA 5, HBD 3, PSA 74.85, QED 0.68
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(F)cc3)c3ccccc23)OC[C@H]1O
InChIKey: CHVPOZBFCWVLPV-WCIQWLHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 25505 nM (pChEMBL 4.590000152587891)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: DUYDTKXPRPDODV-MHTWAQMVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.42, ALogP 1.85, HBA 6, HBD 3, PSA 84.08, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: XCFLMGSSVRIPKJ-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 3632 nM (pChEMBL 5.440000057220459)
Descriptors: MW 395.5, ALogP 3.14, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc4ccccc4c3)c3ccccc23)OC[C@H]1O
InChIKey: NLFQFWBEDCBEBR-QPXUXIHVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.45, ALogP 3, HBA 5, HBD 3, PSA 74.85, QED 0.5
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3c(F)cccc32)cc1
InChIKey: LCXPEPAEMKBEOC-PMXSJFBMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.41, ALogP 1.99, HBA 6, HBD 3, PSA 84.08, QED 0.64
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c32)cc1
InChIKey: PZZGKXJPYOGYAL-PMXSJFBMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.41, ALogP 1.99, HBA 6, HBD 3, PSA 84.08, QED 0.64
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3ccccc23)OC[C@H]1O
InChIKey: KWHMRNGXOWLPAR-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.46, ALogP 2.72, HBA 5, HBD 3, PSA 74.85, QED 0.65
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3c(F)cccc23)OC[C@H]1O
InChIKey: CKZTXDAVNGXTHM-PNJWGLBASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 397.45, ALogP 2.86, HBA 5, HBD 3, PSA 74.85, QED 0.63
Compound (SMILES): Cc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12
InChIKey: WNUKUQQCJQGENF-ONTLXTELSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.48, ALogP 3.03, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): CCCc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: CWTQWNARRLXXPF-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.47, ALogP 2.8, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): Cc1ccccc1C1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: VQFSMIZJZKBHKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 419.57, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(N2CCCCC2)CC1
InChIKey: LFXIQAWHKOWQKZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: MKVOOZFINNRZBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.58, ALogP 2.64, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: UPZYHZOAFGHENY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 406.53, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(c2cnccn2)CC1
InChIKey: OFZGHURYMRAVDK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.51, ALogP 1.03, HBA 6, HBD 0, PSA 72.88, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: YFJRHVMEDJHMGJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 434.58, ALogP 2.8, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCC2)CC1
InChIKey: QDOIYHZOXAUNKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCC(CC)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: QKJYFMUAABTWKZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 400.57, ALogP 2.23, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CCCC(C)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: FJJPXOYZZFODOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 400.57, ALogP 2.23, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2)CC1
InChIKey: PWILLHBMQVNGKL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.54, ALogP 3.3, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2F)CC1
InChIKey: ZSOWZXCZXZRBOP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.53, ALogP 3.44, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: IAJVLEUGAMKKGM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 473.54, ALogP 4.32, HBA 3, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccn2)CC1
InChIKey: KLWZSHNXMREPKV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 406.53, ALogP 2.7, HBA 4, HBD 0, PSA 56.75, QED 0.77
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(C2CCCCC2)CC1
InChIKey: QCWXDDYYECBDTI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.59, ALogP 3.71, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCCC(c2ccccc2)CC1
InChIKey: IFKJVOINCUWUAV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 419.57, ALogP 3.69, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: NEUIUBALDWWPHC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 420.56, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(CCC(=O)N3c4ccccc4CC3C(=O)N(C)C)CC2)c1
InChIKey: TZDFFONSGFEBSP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 420.56, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)N3c4ccccc4CC3C(=O)N(C)C)CC2)c(C)c1
InChIKey: SXOCYRUBUXCPRX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 434.58, ALogP 2.86, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(Cc2ccccc2)CC1
InChIKey: VKUBGIAJWSIUDT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 420.56, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCC2)CC1
InChIKey: SOGKSLLEGMNOCS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 398.55, ALogP 1.98, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCCC2)CC1
InChIKey: YVVNIQVPRJNGBM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 426.61, ALogP 2.76, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCCCC2)CC1
InChIKey: DXAIDZQYIDEULO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 440.63, ALogP 3.15, HBA 4, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1Cc2ccccc2C1
InChIKey: ZDKWTBFFKBWADD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 363.46, ALogP 2.44, HBA 3, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCc2ccccc2C1
InChIKey: FPLAAEYIEZOPQC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 377.49, ALogP 2.48, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CC[C@@H]2c3ccccc3CC[C@@H]2C1
InChIKey: CQGJHTXIGRREAM-CVZPSZOESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.58, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1Cc2cccc3cccc(c23)C1.O=CO
InChIKey: KQMIUUDDBMAVKE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 413.52, ALogP 3.59, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): Cc1ccccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: VQFSMIZJZKBHKC-DEOSSOPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.57, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2)CC1
InChIKey: PWILLHBMQVNGKL-QHCPKHFHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 405.54, ALogP 3.3, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccc(F)cc2)CC1
InChIKey: IIAXFKCBZXVXLS-QHCPKHFHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 423.53, ALogP 3.44, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: YIGZXFZQVJODJZ-DEOSSOPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.56, ALogP 3.75, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cccc(C)c1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: WNGSOOVIBSTHHG-DEOSSOPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 433.6, ALogP 3.92, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CC2CCC(C1)C2c1ccccc1
InChIKey: IYSMJBGHLSXASL-QOQGVKGKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.58, ALogP 3.55, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\c1c(C)cc(CCCOC)nc1C
InChIKey: NVVNWMUZZOSCFN-QINSGFPZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 6.04, HBA 2, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\c1c(C)cc(C)nc1CCCOC
InChIKey: CXGGHNPAIGMMTH-OWBHPGMISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 6.04, HBA 2, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\c1c(C)cc(C)nc1C
InChIKey: BQXJCXDOLDLMQE-SEYXRHQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.44, ALogP 5.77, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): O=C(N[C@@H]1COC1=O)OCc1ccccc1
InChIKey: CWFZPRQDHIUBDO-SECBINFHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 221.21, ALogP 0.84, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C(NC1CCC1)OCc1ccccc1
InChIKey: GFOJYKFOVFNOFL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 2.47, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(NC1CCC1=O)OCc1ccccc1
InChIKey: JQPGQKRCEQTGHP-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 1.64, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1COC1=O
InChIKey: HRJDEHQWXAPGBG-YFKPBYRVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 187.19, ALogP 0.44, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1COC1=O
InChIKey: HRJDEHQWXAPGBG-RXMQYKEDSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 187.19, ALogP 0.44, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)N[C@H]1COC1=O
InChIKey: GDHGDHVKWNQBBY-VIFPVBQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 220.23, ALogP 0.41, HBA 3, HBD 2, PSA 67.43, QED 0.72