lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: SEENYTTYGNXKDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.47, ALogP 4.36, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSWFKDXTAVUMIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.97, ALogP 4.2, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: CYUDJKVYDLBZRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.44, ALogP 3.65, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): CCN(CC)CCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: YNVHASMYUWJPJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.52, ALogP 4.47, HBA 4, HBD 1, PSA 46.55, QED 0.48
Compound (SMILES): CNCCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: PVBANWMNAHOLJS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.44, ALogP 3.35, HBA 4, HBD 2, PSA 55.34, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: UFRTWRKBDQMEBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.67, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1C(F)(F)F.Cl.Cl.Cl.Cl
InChIKey: NWHNWKCRNKQQEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.44, ALogP 5.76, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): CN(C)CCCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: YVWCOQJIJBBJRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.5, ALogP 4.08, HBA 4, HBD 1, PSA 46.55, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: YWBSZSNPFVWWRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: OHVIMHICPLSQCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 463.6, ALogP 4.19, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: RSRGRXSHFMZQPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: DMAYWVDWAYQQNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 595.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.62, ALogP 2.69, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: RCOCMICOYJEDIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.67, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: WBZPIHFUNDZQSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.62, ALogP 3.71, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1Cl.Cl.Cl.Cl
InChIKey: DODAKNRHJOZSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 508.11, ALogP 5.35, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: BZRTXOROILQDJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 524.07, ALogP 4.16, HBA 7, HBD 1, PSA 71.86, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: PJIFNDKPRTUYSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.08, ALogP 4.01, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: NHYJAEYQQPWYLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 544.1, ALogP 4.72, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by competition binding assay
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): COC(=O)[C@@H](N)CSc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl.Cl
InChIKey: DCGKBYQRCWDKJS-SLAHTUFOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.5, ALogP 2.44, HBA 7, HBD 3, PSA 96.02, QED 0.41
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCN2CCOCC2)c1)c1cccs1
InChIKey: FTGSHBPGYUPWSN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.51, ALogP 3.86, HBA 5, HBD 2, PSA 53.28, QED 0.51
Compound (SMILES): CN1CCCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: IVIMVJTXENIRCO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.53, ALogP 5.01, HBA 4, HBD 2, PSA 44.05, QED 0.49
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl.Cl
InChIKey: OKCXWJYVJDMPCV-XSFYTGLUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 5.2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 304.43, ALogP -0.52, HBA 6, HBD 6, PSA 118.97, QED 0.32
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-ZWAFISQMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: RWMOTCMOVKJSKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 641.73, ALogP 11.22, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: FZPYIXUCKJQBQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 655.76, ALogP 11.61, HBA 4, HBD 2, PSA 49.84, QED 0.11
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCC2CCCN2C)cc1.Cl.Cl
InChIKey: QHIWQRQMKAGEQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.67, ALogP 6.01, HBA 6, HBD 2, PSA 66.17, QED 0.22
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCNCCO)c1cccs1
InChIKey: KZHUISBHAYFZCJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.51, ALogP 2.91, HBA 5, HBD 4, PSA 71.38, QED 0.33
Compound (SMILES): Cl.Cl.c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@H]([C@@H]4CCCN[C@@H]42)N1CC3
InChIKey: AJFJKGLXKPEJMU-WJSUCZTPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 307.44, ALogP 3.23, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): CN1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: UJMGPBQWDFAHED-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1.Cl.Cl
InChIKey: MYHDHWIFHSRACM-LYHVUQJVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 527.67, ALogP 0.82, HBA 7, HBD 3, PSA 112.24, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: JOFISTNNSLTNIK-ILVOLHLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.67, ALogP 1.19, HBA 7, HBD 4, PSA 123.24, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1.Cl.Cl
InChIKey: UTASVIXTKUNXGV-ZHMDOOKASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 519.65, ALogP 1.77, HBA 6, HBD 3, PSA 103.01, QED 0.52
Compound (SMILES): Cl.Cl.O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: CUTWWQXZKYKZEW-XWBIGBEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): CN1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: NURJGGIZBHBJJF-XWBIGBEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): Brc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: NTRWACVOHRBGSG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.29, ALogP 4.44, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: KMELVWFYMZCNER-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.N#Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: PNKWWEGPNJVDEY-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: WSXPCFIUSVKOQL-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cccc(Cl)c1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: FMTXRIIBEIIPPU-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.c1ccc(CCn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: IIAYAAPDVNINMQ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.42, ALogP 3.87, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.c1ccc2cc(Cn3c(CN4CCCC4)nc4ccccc43)ccc2c1
InChIKey: HUXOLMQNLDQWTJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.46, ALogP 4.83, HBA 3, HBD 0, PSA 21.06, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: CKHVRRGUXAPUSO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Cl.N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: XCOWNFKJUOKQDV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): Cc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1.Cl.Cl
InChIKey: RMSZAURNXRPMQG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.37, ALogP 3.19, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: SRZUREDMMQZJSR-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 676.6, ALogP 5.42, HBA 7, HBD 2, PSA 113.1, QED 0.22
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5cccn5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: GFALMCSFOIFEPF-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 657.56, ALogP 5.77, HBA 7, HBD 2, PSA 118.45, QED 0.18
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: NADJWHDMTJQFRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: DQLNBOWPEITASP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 527.71, ALogP 6.09, HBA 6, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-HYEHIYQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: OEBWBMLYPIPUKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.67, ALogP 6.91, HBA 5, HBD 3, PSA 70.07, QED 0.19
Compound (SMILES): Cl.Cl.O=C(O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-LZRGLGAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: GWRKOEVYPVTJGN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 4.11, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: UCRMXHCEMCXHFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 443.55, ALogP 3.56, HBA 7, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: RNZHKOYTRIJRIX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CN1CCCC(n2ccc3ccc(NC(=N)c4cccs4)cc32)CC1.Cl.Cl
InChIKey: CTTXWCKQOAQOBJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 352.51, ALogP 4.4, HBA 4, HBD 1, PSA 46.55, QED 0.56
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: XNWJMMGPMVYPNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 524.11, ALogP 4.32, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: SMGIYSPPPRPALV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 540.06, ALogP 3.14, HBA 8, HBD 2, PSA 92.09, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-ASMAMLKCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: BOMBSIJXZSOHOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 546.09, ALogP 5.89, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-DOTPTTDOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1.Cl.Cl.Cl
InChIKey: SMSHVHSHMWGMMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.05, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: BUCOXHAADOMEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: BOIGIQAENFPLJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: CBFQTQWBFHZIAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 558.13, ALogP 5.76, HBA 6, HBD 1, PSA 62.63, QED 0.27
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: NNZLXFACAXESEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 512.05, ALogP 3.37, HBA 7, HBD 2, PSA 82.86, QED 0.48
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: ROUOSCZSMFKJAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 540.11, ALogP 4.02, HBA 7, HBD 2, PSA 82.86, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: WNWCRDAUDPBIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 519.69, ALogP 3.67, HBA 7, HBD 2, PSA 82.86, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: TXPWXTFSLYAPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl
InChIKey: RJQHKLIXZKCDHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 552.12, ALogP 4.81, HBA 7, HBD 1, PSA 71.86, QED 0.38
Compound (SMILES): CN1CCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: GLBBWCQGWHPNIO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.48, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCN3CCCCC3)c2c1)c1cccs1
InChIKey: FYMRFZYJYOUUSD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCn1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: FLLFVAKBHLEHPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.43, ALogP 4.16, HBA 5, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): CN1CCc2cc(SC[C@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FZMMWMHASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: PUKZZAMNYRPICC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 348.48, ALogP 4.73, HBA 3, HBD 3, PSA 54.91, QED 0.47
Compound (SMILES): Cl.Cl.N[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QNLBUAOHFZRCKU-WMVHNKDRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 7
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 178.19, ALogP -3.9, HBA 6, HBD 6, PSA 132.96, QED 0.22
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: XYPVGYCYOBGRRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCCC1CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GLTYEGWWGPSILR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CNCCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YCCHIFURGKPFSX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: NMXHCRDZUHHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIKey: JMUPYDMGBZGWBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.61, ALogP 5.09, HBA 6, HBD 2, PSA 66.17, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2nc3ccc(NC(=N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: VKTJRMMBXRNWQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1
InChIKey: DWBUYGIIRPXMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 344.48, ALogP 2.52, HBA 5, HBD 4, PSA 71.38, QED 0.35
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCN)CN2.Cl.Cl
InChIKey: HXCNBQIDVPCYMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.34, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: NZQYLUWUDLRUBT-PVLXQXQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 561.67, ALogP 2.22, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-VGTQSYHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): Cl.Cl.O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AUNISBXKXZKPDX-KSABRONXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): CN1[C@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: OZORIWXCEQGHED-KSABRONXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3oc2c1.Cl.Cl
InChIKey: MQERJIWGUFTZIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 8836 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.51, ALogP 4.27, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: YXPSGVKAZMFYBW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl
InChIKey: BEANIHVRWITQPT-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cc(Cl)cc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: BTLSQABVHZIQJW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): CCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: VMZGEVKTRJHXRF-ZYQPZWKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.71
Compound (SMILES): CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(N)sc12.Cl.Cl
InChIKey: AXAODZNGMHIHCU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 315.4, ALogP 3.14, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): Cl.Cl.NCCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: XHMRCWCLKCSHQQ-XRIGFGBMSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 210.17, ALogP -0.98, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: YEEXHSNZBXYDNX-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 679.61, ALogP 7.44, HBA 7, HBD 1, PSA 94.28, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1OC.Cl.Cl.Cl.Cl
InChIKey: ZIPBGWFZQIZHSX-KJSXAQCBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 664.59, ALogP 5.66, HBA 7, HBD 2, PSA 113.1, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCNC1CCNCC1.Cl.Cl
InChIKey: CSAOYVCWOYRRTO-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 282.52, ALogP 4.64, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): CCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GWNFRONRTTYAMJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5cncn5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: NGCCSIMAWJNUSW-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 658.55, ALogP 5.16, HBA 8, HBD 2, PSA 131.34, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCN(N)CC1.Cl.Cl
InChIKey: VFHARAURUIBBAJ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 325.54, ALogP 4.1, HBA 3, HBD 1, PSA 49.57, QED 0.41
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: XLDFCNBCIQGJEE-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 671.59, ALogP 6.11, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCc1nc(O)c(CNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: GPDVNRULAZKNBV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.66, ALogP 1.51, HBA 9, HBD 7, PSA 196.71, QED 0.2