lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: BPBGIOCKNVNDRU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at alpha-2A adrenergic receptor (unknown origin) expressed in CHOK1 cells after 15 mins by calcium flux/FLIPR assay in presence of UK14304
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: BPBGIOCKNVNDRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1A receptor (unknown origin) expressed in CHOK1 cells after 5 mins by HTRF cAMP immunoassay in presence of cAMP/SKF38393
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells assessed as suppression of 100 nM CP55,940-induced reduction in forskolin-stimulated cAMP production pre-incubated for 25 mins before forskolin and CP55,940 addition and measured after 22 mins by BRET CAMYEL cAMP assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at muscarinic acetylcholine receptor M2 (unknown origin) expressed in CHOK1 cells after 15 mins by calcium flux/FLIPR assay in presence of acetylcholine
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at thromboxane A2 receptor (unknown origin) expressed in HEK293-EBNA cells after 15 mins by calcium flux/FLIPR assay in presence of U-46619
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP8
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000729a TMEM97
Measurement: Ki = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at N-terminal 3HA-tagged human CB1 receptor expressed in HEK293 cells assessed as reduction in CP55940-stimulated inhibition of forskolin-induced cAMP accumulation measured for 20 mins by BRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a ADAM17
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: MMP inhibition assay (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: MMP inhibition assay (MMP2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: MMP inhibition assay (MMP3)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: MMP inhibition assay (MMP7)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: MMP inhibition assay (MMP8)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: MMP inhibition assay (MMP9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: MMP inhibition assay (MMP10)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: MMP inhibition assay (MMP14)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: MMP inhibition assay (ADAM17)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1cc(F)ccc1F
InChIKey: NGYJGOKTIPSUCV-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Inhibition of recombinant mouse RANKL-induced TRAP activity in mouse RAW264.7 cells using 4-nitrophenyl phosphate as TRAP substrate preincubated for 4 days followed by substrate addition measured after 15 mins by ELISA reader analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.29, ALogP 4.17, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: LLIYRBRVILUOTI-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Inhibition of recombinant mouse RANKL-induced TRAP activity in mouse RAW264.7 cells using 4-nitrophenyl phosphate as TRAP substrate preincubated for 4 days followed by substrate addition measured after 15 mins by ELISA reader analysis
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.31, ALogP 4.91, HBA 4, HBD 0, PSA 52.21, QED 0.43
Compound (SMILES): C#Cc1cccc(-n2c(=O)oc3ccc(-c4ccc(F)cc4F)cc3c2=O)c1
InChIKey: JZBQAIKIQXMQCY-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Inhibition of recombinant mouse RANKL-induced TRAP activity in mouse RAW264.7 cells using 4-nitrophenyl phosphate as TRAP substrate preincubated for 4 days followed by substrate addition measured after 15 mins by ELISA reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.33, ALogP 3.87, HBA 4, HBD 0, PSA 52.21, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1
InChIKey: VIHQGHFBJQEGJJ-IGYGKHONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 474.6, ALogP 7.31, HBA 4, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1
InChIKey: VJWVYCGBFCLUBC-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 6516.28 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.58, ALogP 6.92, HBA 4, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N(c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIKey: NXHUUWUYXXHDSP-XDFJSJKPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 5727.96 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.63, ALogP 7.54, HBA 4, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N(c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIKey: NBVXLYNBQKTYAQ-CQTOTRCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 5584.7 nM (pChEMBL 5.25)
Descriptors: MW 502.66, ALogP 7.93, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1
InChIKey: XEXQUOKGOOZPEB-UZNNEEJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 6776.42 nM (pChEMBL 5.170000076293945)
Descriptors: MW 516.69, ALogP 8.15, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1
InChIKey: BKQAIFRKWCWTHE-XDFJSJKPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2477.42 nM (pChEMBL 5.610000133514404)
Descriptors: MW 646.42, ALogP 9.06, HBA 4, HBD 1, PSA 41.57, QED 0.21
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1
InChIKey: QRDCGTOOMUGVPA-XDFJSJKPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2147.83 nM (pChEMBL 5.670000076293945)
Descriptors: MW 557.52, ALogP 8.84, HBA 4, HBD 1, PSA 41.57, QED 0.24
Compound (SMILES): COC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1
InChIKey: UNNOJENDCNIITC-UZNNEEJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 5834.45 nM (pChEMBL 5.230000019073486)
Descriptors: MW 548.68, ALogP 7.55, HBA 6, HBD 1, PSA 60.03, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1
InChIKey: OGFMGNOQSFFHKP-QWOOXDRHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 4977.37 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.71, ALogP 7.94, HBA 6, HBD 1, PSA 60.03, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: JKNRDZFBYLLNGC-CQTOTRCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2249.05 nM (pChEMBL 5.650000095367432)
Descriptors: MW 534.66, ALogP 7.33, HBA 6, HBD 1, PSA 60.03, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIKey: YYTSRURMYPFAIZ-IGYGKHONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 4602.57 nM (pChEMBL 5.340000152587891)
Descriptors: MW 543.49, ALogP 8.62, HBA 4, HBD 1, PSA 41.57, QED 0.24
Compound (SMILES): CN1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1
InChIKey: UOQSDEILBQECQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.9, ALogP 5.1, HBA 3, HBD 1, PSA 48.99, QED 0.49
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1
InChIKey: CSZDODQDQINNHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.91, ALogP 5.02, HBA 3, HBD 1, PSA 66.06, QED 0.46
Compound (SMILES): CCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O
InChIKey: NDESJLVJOXCZGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.06, ALogP 5.2, HBA 8, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): CC(C)Cc1cc(O)c(-c2ccccc2)c(=O)[nH]1
InChIKey: UOWQGZGDOQIXHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.31, ALogP 2.95, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1
InChIKey: WKDRRKVUJLNFSR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 4.51, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccccc2)N(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIKey: KOYOWUYGCUEITP-CQTOTRCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 5176.07 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.66, ALogP 7.93, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccc(F)cc2)C[C@@H](c2ccccc2)N(c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIKey: AHRBLFBAYDOJQR-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.56, ALogP 7.2, HBA 4, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: VNIABXFLSKCNND-IGYGKHONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 579.47, ALogP 8.89, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(F)cc2)N(c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIKey: WLDRMSCXKLUZKZ-IGYGKHONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 510.58, ALogP 7.59, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccc(F)cc2)C[C@@H](c2ccc(F)cc2)N(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIKey: OYYNUOXEKAUSGR-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 532.54, ALogP 7.47, HBA 4, HBD 1, PSA 41.57, QED 0.21
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccc(F)cc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1
InChIKey: NKNFICSDYLYWRK-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 709.58 nM (pChEMBL 6.150000095367432)
Descriptors: MW 565.45, ALogP 8.5, HBA 4, HBD 1, PSA 41.57, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1
InChIKey: NYVFGIAVIORZTJ-XDFJSJKPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2792.54 nM (pChEMBL 5.550000190734863)
Descriptors: MW 502.66, ALogP 8.09, HBA 4, HBD 1, PSA 41.57, QED 0.27
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: NANGDLPJMIPVNK-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 879.02 nM (pChEMBL 6.059999942779541)
Descriptors: MW 529.47, ALogP 8.23, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: YGFNKCHRZYXYFR-CQTOTRCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 5395.11 nM (pChEMBL 5.269999980926514)
Descriptors: MW 571.55, ALogP 9.23, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: BKWIEBMTFUKWGR-MFMCTBQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 879.02 nM (pChEMBL 6.059999942779541)
Descriptors: MW 687.26, ALogP 9.75, HBA 4, HBD 1, PSA 41.57, QED 0.21
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1
InChIKey: OLHQFUFHPLFADP-XDFJSJKPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 2157.74 nM (pChEMBL 5.670000076293945)
Descriptors: MW 678.42, ALogP 8.46, HBA 6, HBD 1, PSA 60.03, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccc(OC)cc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIKey: UXNRTEBKIODWKU-CQTOTRCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 603.55, ALogP 8.63, HBA 6, HBD 1, PSA 60.03, QED 0.19
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)N(c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2
InChIKey: WHCYDQYHFUAGFI-XYFQYJLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using ATCI/DTNB as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by Ellman method
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 548.6, ALogP 6.38, HBA 8, HBD 1, PSA 78.49, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YFAGHAKNGADZHQ-JHORPRTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1785.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ZWUMOUUJWDZGBJ-VLCJKWTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1811.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: VPCCXCZBVZCUMN-OCMMLLIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1868.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: IVSSYPKEPXJYJO-JOWWEFQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1882.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QZMDMWUFBOFGMT-MDXJQSCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1908.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AJDLJFJVFRRIGJ-ASWDCKRBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1828.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AGZIMMOFVHXDJW-MMCCDKILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1827.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ZPIDSYNQAQCFOP-MSUJJKROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1813.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BLKOVOSJZMCWEC-UQVDAUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1799.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QPNIGEAUTUXKEK-QSHJTPHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1814.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: GGEJBADFXYJFQJ-UXEJWTESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1784.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(N)=O
InChIKey: ZZMLDIIIAOTFLN-POTQIHQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1010.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RCBIUPIEZLMOGF-HJQRSUJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1940.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: HQTPTHGXKRXFCM-GISVDWGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1900.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: LZDHXQRGMOTDLR-BWQCSLNRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1914.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RCBIUPIEZLMOGF-CAGZKQKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1940.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: SLBDTDWDFNPFLS-SZBLEYPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 884.04, ALogP -2.11, HBA 12, HBD 12, PSA 333.5, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RXMAXDYUZOLCND-VZLLHDBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1046.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: NTQFTEFGEMNHSJ-HMGJRWCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1928.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: ORHZCZDIWNAORJ-PMDSJEGRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2090.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: FIQDKIGCYLDABG-PVCFEUPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1942.29
Compound (SMILES): CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(N)=O
InChIKey: LPNIKGPUPANXLO-GPJHCHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in African green monkey COS1 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 587.77, ALogP 0.7, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): O=c1sc2ccccc2n1CCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIKey: DSGSLLLAYFZADC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.65, ALogP 3.54, HBA 8, HBD 0, PSA 50.48, QED 0.4
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: VDGMVXUNVYTGAA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.62, ALogP 4.16, HBA 8, HBD 0, PSA 76.76, QED 0.28
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: HGMFEAOQSOXRCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 524.76, ALogP 5.1, HBA 8, HBD 0, PSA 50.48, QED 0.24