lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: CJVMMTVGMCZTJT-QJSXJWEKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1359.78
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12
InChIKey: IKNUYGJLHHAVHT-VFBNHSMVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 939.88, ALogP 4.17, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): COc1ccc2c(C)c(C(=O)N(CCCN3CCCCC3)c3ccccc3)oc2c1
InChIKey: UGKUXKJKFRZEQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 406.53, ALogP 5.27, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(CCCN2CCCCC2)c2ccccc2)oc2ccccc12
InChIKey: CTMDNCSJPPQMLF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.5, ALogP 5.26, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human recombinant M4 receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: KMNKOVWKCDZKPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.42, ALogP 3.27, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): O=c1c2sc3ncnc(NC4CC4)c3c2ncn1-c1ccc(Cl)cc1
InChIKey: XTABZFCMONWMIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.84, ALogP 3.62, HBA 7, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)c(F)c1
InChIKey: XUSKBQJCEPMVBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 2.6, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: PIQUSCTXSJKVPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.38, ALogP 2.44, HBA 8, HBD 1, PSA 81.93, QED 0.62
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-MJICBCHGSA-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 membranes without cerebellum
Measurement: Ki = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-HIKQYWNASA-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 membranes without cerebellum
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-BAEOQMNZSA-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 membranes without cerebellum
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-JGCVSIOYSA-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 membranes without cerebellum
Measurement: Ki = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-GTUZIGPTSA-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 membranes without cerebellum
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-IXZAQLOYSA-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 membranes without cerebellum
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-IHPGEBONSA-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 membranes without cerebellum
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-BAEOQMNZSA-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 membranes without cerebellum
Measurement: Ki = 0.623 nM (pChEMBL 9.210000038146973)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-GTUZIGPTSA-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 membranes without cerebellum
Measurement: Ki = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-DODVEZHKSA-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 membranes without cerebellum
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc21
InChIKey: MJCBPVVQRZZEGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.47, ALogP 2.68, HBA 8, HBD 3, PSA 116.32, QED 0.54
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4cn[nH]c4)cc3)n2)c(=O)c1=O
InChIKey: FRNPTMFJLAHUDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccn4)cc3)n2)c(=O)c1=O
InChIKey: RKTITQZFTQXTSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4cccnc4)cc3)n2)c(=O)c1=O
InChIKey: KKOLAOXXRFMPDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of recombinant P38delta after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: NFYCWRMARFWDOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.48, ALogP 4.44, HBA 7, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O
InChIKey: DZSCOPNYGJCJSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 4.34, HBA 7, HBD 3, PSA 96.01, QED 0.36
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4csnn4)cc3)n2)c(=O)c1=O
InChIKey: CAJJNCAGEREFPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.49, ALogP 3.29, HBA 10, HBD 3, PSA 121.79, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O
InChIKey: FVABLEGORONDAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 4.4, HBA 7, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O
InChIKey: FWSYSJUGLNYDIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 422.49, ALogP 2.61, HBA 9, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4ncsc4c3)n2)c(=O)c1=O
InChIKey: VDGBGQVBOFMCSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.46, ALogP 3.38, HBA 9, HBD 3, PSA 108.9, QED 0.44
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)CCO4)n2)c(=O)c1=O
InChIKey: YXKNRJOHAQUYHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.42, ALogP 2.71, HBA 8, HBD 3, PSA 105.24, QED 0.58
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4[nH]ncc4c3)n2)c(=O)c1=O
InChIKey: GEWGELYHGXTZQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.41, ALogP 2.65, HBA 8, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: HTPZMQWCUTVMOK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.31, ALogP 2.47, HBA 5, HBD 2, PSA 81.26, QED 0.88
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: WVQWUBPIFLOXTK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.32, ALogP 2.34, HBA 6, HBD 2, PSA 105.05, QED 0.89
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2ccccc2oc1=O.[Cl-]
InChIKey: RMXKMVFLZBZCRR-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.4, ALogP 4.16, HBA 3, HBD 0, PSA 51.16, QED 0.22
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2ccccc2oc1=O.[Cl-]
InChIKey: GGGPZMJKZPUKFC-HCUGZAAXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.4, ALogP 4.16, HBA 3, HBD 0, PSA 51.16, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12.[Br-]
InChIKey: IEVAHYFEXNZOPK-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: MRJHSGDFHMJGSY-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: KVFWJCJGCUWGHP-HCUGZAAXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): CC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21
InChIKey: FICZWEWNSVCQDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 402.95, ALogP 5.02, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2
InChIKey: YAPKXFBMWACFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.55, ALogP 5.22, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)NCC1CC1)C(C)(C)CC2
InChIKey: YLVMXWNZELVYJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 362.54, ALogP 4.49, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2
InChIKey: IFDNPDHNPZKLBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 366.53, ALogP 3.72, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CCCCC3)c21
InChIKey: RGIAIURWTAWFCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.51, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: FGJAUWOERZHXPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.43, ALogP 3.35, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: DRRMNNYZTQPCTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.49, ALogP 4.25, HBA 5, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: BBCHHCOEPRSMOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 472.49, ALogP 4.13, HBA 6, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: VYFNDLCEKZBSJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 474.48, ALogP 4.39, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3OC(F)(F)F)sc3c2CCOC3)C1
InChIKey: ODIBENRIUVELIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3c(F)cccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: UQSIKEUEUPAZQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.43, ALogP 3.7, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ITQZCELXAWBWQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.45, ALogP 4.96, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: NRBANTOAHGBMSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 490.45, ALogP 4.84, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: VMBZIPBMLDAPBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.44, ALogP 5.1, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCCC2
InChIKey: JMZOUTOPTOALNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.5, ALogP 3.38, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2
InChIKey: NMKIYOGXGLKPNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.47, ALogP 2.57, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCCC2
InChIKey: YRMSOJNADROVPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.48, ALogP 3.13, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCOC2
InChIKey: NZGMJUKSXBJUBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 352.46, ALogP 2.33, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(Cl)c1
InChIKey: SCTRCTHPTCEKJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1
InChIKey: VYEGAWQNIZFURW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: GUUZUGFVBBTFNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC(C)c1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: LSPWEIAKXAXDEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.53, ALogP 3.67, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: PIGFBJRSJUKOLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.55, HBA 6, HBD 1, PSA 77.1, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)F
InChIKey: ABPNWDCSONFZFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.45, ALogP 3.15, HBA 6, HBD 1, PSA 77.1, QED 0.78
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: ZWFJVFFJDQLYQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(OC(F)(F)F)c1
InChIKey: CBQSIPVLKFOABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: YZRQNIUEWFRVFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: JPKRFPSDOGVPSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 458.43, ALogP 3.7, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1-c1ccccc1
InChIKey: MJPHZXIWWOTKGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7892 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.54, ALogP 4.21, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: VQUBPYAFRYWICQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.45, ALogP 5.32, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: SYCJXYVITJBOGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.44, ALogP 5.2, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCOC2)c1ccccc1Cl
InChIKey: JPFHREXVKXIDTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.78, ALogP 3.42, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: AAKPJTRCQRGFJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.46, ALogP 4.86, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: FOMLKVUZJGVNAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.44, ALogP 4.11, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: WTHIERBILZGNPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.43, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl
InChIKey: ATXDAVMXQDOABZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.92, ALogP 4.01, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1Cl
InChIKey: IETGTBDKZNYNIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(Cl)cccc1Cl
InChIKey: QILQZWUQLFATGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.34, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1Cl
InChIKey: RMLYKVSQDNDWFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9354 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.34, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)NO
InChIKey: UAOQQLAYOBSLMY-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.31, ALogP 1.73, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(I)cc3)[C@@H]1C2.[I-]
InChIKey: SKVCUVUTMKNPBM-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.34, ALogP 4.86, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PIK4Ca
Measurement: IC50 > 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1.F[P-](F)(F)(F)(F)F
InChIKey: VBIQKWKRZUWEPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.77, ALogP 6.37, HBA 4, HBD 0, PSA 26.56, QED 0.23
Compound (SMILES): CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1.F[P-](F)(F)(F)(F)F
InChIKey: NTTZIPWERYVBDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine addition by scintillation counting
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.84, ALogP 6.9, HBA 4, HBD 0, PSA 9.49, QED 0.16
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=O)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: WPKPHIXSZYPMFU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine addition by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 530.78, ALogP 6.51, HBA 4, HBD 0, PSA 26.56, QED 0.22
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: UIHSPVXPYWHUQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine addition by scintillation counting
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.85, ALogP 7.05, HBA 4, HBD 0, PSA 9.49, QED 0.15
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: QAXQRXZBXHBFPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.83, ALogP 2.08, HBA 7, HBD 2, PSA 99.08, QED 0.54
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: IUDRMGNLGRKNHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.86, ALogP 2.47, HBA 7, HBD 2, PSA 99.08, QED 0.53
Compound (SMILES): COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: OXMHCARRTDCOFP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 375.86, ALogP 2.66, HBA 7, HBD 2, PSA 99.08, QED 0.64
Compound (SMILES): O=Cc1ccnc2c1ccc1c(C=O)ccnc12
InChIKey: HCJOBZLFARGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): O=Cc1ccc2ccc3ccc(C=O)nc3c2n1
InChIKey: RHXOPVFYZBGQGA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1cccc(-c2cccc(C)n2)n1
InChIKey: OHJPGUSXUGHOGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccnc(-c2cc(OC)ccn2)c1
InChIKey: IMEVSAIFJKKDAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor
Measurement: Ki = 7815 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 4274 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCc1ccccc1
InChIKey: GOYQRMVWIWPDFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 293.41, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCCc1ccccc1
InChIKey: DHQYUPWRESNGBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.44, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93