lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: KDDRREHYUIWXQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.33, ALogP 4.77, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: LTBWJTYKXRWIJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 351.28, ALogP 3.9, HBA 3, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(SC(F)(F)F)c1
InChIKey: SHKCMOMRFTZMOF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.46, ALogP 4.84, HBA 4, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-NYVOZVTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-VLCRHTCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: OWBVFVPKTLCULA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.53, ALogP 4.03, HBA 7, HBD 1, PSA 118.57, QED 0.29
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: HZQQKPOAORIYIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.55, ALogP 3.7, HBA 6, HBD 2, PSA 101.45, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: UBGQQPPNOYSQQD-REOHCLBHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 234.6, ALogP -2, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)oc3ccccc3c2=O)C2CC2)c1
InChIKey: AIQMZJQTKPUPCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.55, ALogP 4.89, HBA 6, HBD 3, PSA 117.87, QED 0.44
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccccc3n2)cc1OC
InChIKey: XAEBIRLRAIYZMN-JXMROGBWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 4.42, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MFVUNOMUMRZZRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.46, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: UGYNCIUGKJJUTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.55, ALogP 5, HBA 4, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: GAGXHBRIMKMDCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCCCCCCCCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: GYYSGASXMWPXSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 33690 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.52, ALogP 7.51, HBA 3, HBD 1, PSA 34.03, QED 0.3
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: OEBCBEBTDIUMRU-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.98, ALogP 2.13, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIKey: SNQRPZWKEMQXLW-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 214.18, ALogP -2.35, HBA 6, HBD 3, PSA 131.07, QED 0.52
Compound (SMILES): N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O
InChIKey: YUUMCVSQULVXBC-VKHMYHEASA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 200.15, ALogP -2.66, HBA 6, HBD 3, PSA 131.07, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: FRJFUSURQSFWDX-VPTYZSTFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 829.02, ALogP 3.08, HBA 7, HBD 8, PSA 216.41, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cccc(NS(N)(=O)=O)c2C)cc1
InChIKey: XPMYJKFSOLGMKH-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 672.87, ALogP 3.47, HBA 7, HBD 3, PSA 159.34, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)CC2CCCC(NS(N)(=O)=O)C2)cc1
InChIKey: XWAZIGBGWMARQQ-PPUMFKDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 664.89, ALogP 3.05, HBA 7, HBD 3, PSA 159.34, QED 0.25
Compound (SMILES): N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O
InChIKey: IEBVITXSHAFLJR-VKHMYHEASA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.16, ALogP -2.14, HBA 7, HBD 3, PSA 161.32, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: PPGDECVBLABBED-REOHCLBHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 326.05, ALogP -2.05, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): C=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: MRYNXLDJVQYENB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.32, ALogP 4.55, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1ccccc1CN(C)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: WNXUNRFTZZKNRI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.51, ALogP 2.64, HBA 7, HBD 1, PSA 80.4, QED 0.66
Compound (SMILES): CN(Cc1ccc2ccccc2c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: RFJXFAUMQWMQFB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 450.55, ALogP 3.48, HBA 7, HBD 1, PSA 80.4, QED 0.48
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccc(Cl)c1
InChIKey: QMXUGTZIEHBWFZ-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.98, ALogP 2.13, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: JSVOUHNVRPMUNH-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.48, ALogP 1.93, HBA 6, HBD 5, PSA 170.1, QED 0.22
Compound (SMILES): CC(C)CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ONNFKCYTAUOSTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.51, ALogP 3.7, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(O)cc1)CCC2
InChIKey: KWEZMHIIEJQCJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.48, ALogP 3.73, HBA 4, HBD 2, PSA 54.26, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCNCc1cc(O)c2c(c1)C(=O)c1cc(C(=O)O)cc(O)c1C2=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NOC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PMIHBYVRQPZLRA-GZTIKPOLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Evaluated for gonadotropin-releasing hormone receptor binding by displacing the 50% of the bound tracer [125I][D-Lys6]-GnRH radioligand in rat pituitary receptors
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1565.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CC/N=C1\C(=O)c2ccccc2C(O)=C1Cl)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NOC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: CIHACZPSGFENGZ-ZFDUUYTBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Evaluated for gonadotropin-releasing hormone receptor binding by displacing the 50% of the bound tracer [125I][D-Lys6]-GnRH radioligand in rat pituitary receptors
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1531.1
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: XPLWFISGVIJBBV-UEDXYCIISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.58, ALogP 1.92, HBA 8, HBD 5, PSA 187.17, QED 0.21
Compound (SMILES): O=C(CNc1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: GVZNSDFOMPXOGV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.43, ALogP 3.17, HBA 4, HBD 3, PSA 82.59, QED 0.61
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCCc1ccccc1
InChIKey: WDPFPUDFLXNFFG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.53, ALogP 3.26, HBA 6, HBD 1, PSA 77.16, QED 0.49
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1Cl
InChIKey: FGSNZDJAIBTUQP-MBIQTGHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.98, ALogP 2.13, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(C)Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: DNZVAPMJTVJNQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 23370 nM (pChEMBL 4.630000114440918)
Descriptors: MW 393.36, ALogP 5.02, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1c[nH]c3ccccc13)CCC2
InChIKey: JCHORQAJWHWKAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 349.48, ALogP 3.95, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): CC(C)N(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XBGCSAANSNGXGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIKey: JYZWVEXZUHVDBR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 271.39, ALogP 3.75, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: QHSMEGADRFZVNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.26%) are incubated with human liver microsomes (0.1 mg/mL) and NADPH (1 mM) in the presence of the probe substrate midazolam (2.5 μM) for 5 min at 37° C. The selective CYP3A4 inhibitor, ketoconazole, is screened alongside the test compounds as a positive control.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.77, ALogP 3.51, HBA 4, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: PIFUHBCTWDDLGY-WEVVVXLNSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.3, ALogP 4.31, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: HEXQQYAWGOWNGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.5, ALogP 3.18, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): NC1(Cc2ccccc2)CCCc2nc(O)ccc21
InChIKey: GVPVCSJUJQHDFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 2.52, HBA 3, HBD 2, PSA 59.14, QED 0.87
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCCC2
InChIKey: VBHZVGMOPSACQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.25, ALogP 4.75, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: WXHYEGIBJUBXKC-UOIQZMMFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 623.79, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)[C@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: KQHBUVQAEHYALW-JNNBLTPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 595.74, ALogP 3.89, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): COc1ccc(CCNC2CCCc3c2ccc(=O)n3C)cc1
InChIKey: SBRBJWYQOXCHCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.41, ALogP 2.6, HBA 4, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(N)CCC2
InChIKey: OHJKDRWPJOVOAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.33, ALogP 2.15, HBA 3, HBD 1, PSA 48.02, QED 0.79
Compound (SMILES): CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBOMGZSDZMQJJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.42, ALogP 2.67, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): COc1cccc(CCNC2CCCc3c2ccc(=O)n3CC=C(C)C)c1
InChIKey: MQVSWHLTWWHNRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.51, ALogP 4.03, HBA 4, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(F)c(F)c1)CCC2
InChIKey: WCDPVWJJZDTROK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.46, ALogP 4.3, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)cc1Cl)CCC2
InChIKey: ZKQVLGQGABNQSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NCC5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: GNABAVXBUDZPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.53, ALogP 2.34, HBA 6, HBD 2, PSA 101.45, QED 0.53
Compound (SMILES): CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
InChIKey: FFZXXMKWEGRDRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UKJAARKQBNAPHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CN(C)CCc1c[nH]c2cc3c(cc12)OCCC3
InChIKey: JLWIAKOXJGKMDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: BVVKCMFWNRJMQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 451.81, ALogP 6.08, HBA 4, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ncc(C)c(NCC5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: NMYAIEGIYTUKQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.85, ALogP 7.76, HBA 7, HBD 3, PSA 101.31, QED 0.15
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(N5CCOCC5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UXLPSQVGLDDXQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 607.8, ALogP 6.7, HBA 7, HBD 2, PSA 92.52, QED 0.22
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CNc4ccnc(NC[C@H]5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: GKXQDVVMFQLVAT-YCVRVPNXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): COc1cc(OC)nc(NCC2CCC(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)CC2)n1
InChIKey: YPJRFHPSIRYAEL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.79, ALogP 6.98, HBA 7, HBD 2, PSA 98.51, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: GPSUKPDJVAFHNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.51, ALogP 3.2, HBA 6, HBD 1, PSA 93.94, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(=O)N(N)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: LQJFXPXFJXBVQH-PNENPXGJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 909.15, ALogP 1.99, HBA 9, HBD 9, PSA 262.74, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4cc(Cl)nc(N)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: ICPBJVSPUPQSIT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 572.15, ALogP 7.1, HBA 6, HBD 3, PSA 106.07, QED 0.19
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1cccc(-c2ccccc2)c1
InChIKey: WWUOKEDQEURPAW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.53, ALogP 3.98, HBA 6, HBD 1, PSA 100.1, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(C)=O
InChIKey: HHNYCQXWIOPTNW-HEARAVIVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2347.72
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
InChIKey: JXRCQDARHHCZDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.49, ALogP 3.36, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](N)CCC(=O)N[C@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: RXQAIZHCQWCFPI-AGVFRZCWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1590.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)N[C@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: VBTUXOMDWJFMCN-HCGXBGOBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2390.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@]1(C)NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: BEKFUXZUYPEWOZ-PFSTWLEPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2326.7
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: XTQFNJSMJJDQSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.49, ALogP 3.27, HBA 6, HBD 1, PSA 93.94, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: LGZRWXMJVFXJEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.51, ALogP 3.37, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C)c(C(=O)C(N)=O)c12
InChIKey: DJGVPRFMZPMHEI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.5, ALogP 3.73, HBA 6, HBD 1, PSA 100.1, QED 0.25
Compound (SMILES): CC(C)C[C@H]1NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(=O)N(N)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC1=O
InChIKey: BFAIIESOZODDOO-URTZDCTRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 923.13, ALogP 1.52, HBA 9, HBD 9, PSA 279.81, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(C(F)(F)F)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: TYZQNLSBMJCSLZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 590.69, ALogP 7.88, HBA 5, HBD 2, PSA 80.05, QED 0.22
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ncc(C#N)c(N)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: UMHGZLQKJCBVJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 568.77, ALogP 6.42, HBA 7, HBD 3, PSA 129.86, QED 0.29
Compound (SMILES): CCCCCCCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIKey: QNVZXMPQRYPJPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.6, ALogP 6.74, HBA 5, HBD 1, PSA 79.98, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@]1(C)NC(=O)CC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: UTHXFGJCCVQERK-FFIDFHKDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 3396.83
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(CC2CCCC2)n2cccc(OCC(=O)O)c12
InChIKey: LGKALSZFNRTWKP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.43, ALogP 2.68, HBA 5, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: BWMYYDHMMKJDLI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 392.41, ALogP 2.54, HBA 5, HBD 2, PSA 111.1, QED 0.45
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1[N+](=O)[O-]
InChIKey: LYQUGAHOKASXJK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.4, ALogP 2.13, HBA 7, HBD 2, PSA 154.24, QED 0.23
Compound (SMILES): CCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCINBQFWBQNSMD-ABLWVSNPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.49, ALogP 0.72, HBA 7, HBD 5, PSA 187.17, QED 0.2
Compound (SMILES): COc1cccc2c1cc1n2C(=O)CN(C)C1=O
InChIKey: AWWNHAJYDMLWLA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.38, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CCNCC
InChIKey: HPNMFZURTQLUMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 73.14, ALogP 0.62, HBA 1, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIKey: DNYDDVFIPGUVGV-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.75, ALogP 4.29, HBA 5, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: SDDHOIXAVCHBEL-CVADBUPISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.68, ALogP 4.38, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: VGJQYLJNZLUDFM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.62, ALogP 3.9, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: YPNGEFMUSFEBOX-KIYNQFGBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.46, ALogP 0.33, HBA 7, HBD 5, PSA 187.17, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(Cc2ccccc2)C(=O)O[C@H]2CCOC2)cc1
InChIKey: NYPSSXBUFAYFML-AHWVRZQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.69, ALogP 3.66, HBA 7, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(Cl)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: AUMBLKQANNOJJN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.19, ALogP 7.62, HBA 5, HBD 2, PSA 80.05, QED 0.28
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(I)cc1)CCCC2
InChIKey: MNJVLMYVCJMLJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.25, ALogP 4.04, HBA 3, HBD 1, PSA 43.09, QED 0.63
Compound (SMILES): CNC(=O)N(CCc1ccccc1)C[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZTDULYCPOINYCL-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.67, ALogP 3.12, HBA 5, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)NC(C)C)cc1
InChIKey: RNJPRISSQBFKLF-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.72, ALogP 3.9, HBA 5, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): N#CN(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: ONXDDFUPQNEFFS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast alcohol dehydrogenase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.26, ALogP 2.38, HBA 4, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccccc1C
InChIKey: SXSUDGOMXIPDMU-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibitory activity against Swine kidney diamine oxidase (SKDAO)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: CVAWWNJSRKZHDM-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 458.51, ALogP 4.6, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1
InChIKey: HERGPUROLVFERR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.85, ALogP 2.88, HBA 5, HBD 2, PSA 111.1, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc(-c2ccccc2)cc1
InChIKey: LVHMFWCIUXCJTA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: UPHMEATXQMWLLU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.37, ALogP 1.97, HBA 5, HBD 2, PSA 111.1, QED 0.49
Compound (SMILES): CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)CO
InChIKey: RBIUAEKBDXUHDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.34, ALogP 3.37, HBA 4, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2CCCSC2)cc1
InChIKey: FNAOYCAQGJSKSQ-QODXOHEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 590.81, ALogP 4.81, HBA 7, HBD 1, PSA 96.38, QED 0.36
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(OC)c1
InChIKey: LRMAAEAHRIFVBQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.43, ALogP 2.23, HBA 6, HBD 2, PSA 120.33, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]1(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ANYAVUDKSCRXKN-CJVXONMJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2399.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: IRLXEZIEHOYDEE-FXDHAGSHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2427.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: PCJHOKZPXFZXAL-UFLRESRLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2441.79
Compound (SMILES): CCOCc1cc(=O)c(O)co1
InChIKey: GCMPGTUGHASJNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 170.16, ALogP 0.88, HBA 4, HBD 1, PSA 59.67, QED 0.73