lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: BOBACSCSKBNENH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.34, ALogP 3.33, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccccc3Cl)no2)cc1
InChIKey: NMRPUPZOQUMFEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): OC1(C(F)(F)F)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: VNXUKSFLBZQILZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.95, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): CN1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: ZYBGQXVZZISJNT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.97, ALogP 4.43, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(CCCN4CCCC4)cc3)nc2)cc1
InChIKey: QIRUDCQCSHJWKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.95, ALogP 5.83, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(NCCN4CCCC4)cc3)nc2)cc1
InChIKey: PUUSAFFMWKKHNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.94, ALogP 5.31, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(CCN4CCCC4)cc3)nc2)cc1
InChIKey: RQHJKKSVDCOQQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.93, ALogP 5.44, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nc3)nc2)cc1
InChIKey: RHXDZQVXANGHQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.91, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.58
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cn3)nc2)cc1
InChIKey: OAACBHVCHKSSKY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.91, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.58
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nn3)nc2)cc1
InChIKey: ONORAHZIFZWHKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 404.9, ALogP 4.07, HBA 5, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3Cl)nc2)cc1
InChIKey: SRNLTPAVSSQHFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.37, ALogP 5.93, HBA 3, HBD 0, PSA 25.36, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c(Cl)c3)nc2)cc1
InChIKey: DGYRGGYLBSICLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.37, ALogP 5.93, HBA 3, HBD 0, PSA 25.36, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIKey: HBNZXERBOWDACF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nn2)cc1
InChIKey: IRFKZBKEOYHSAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.91, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.58
Compound (SMILES): Clc1ccc(-c2cnc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIKey: JVQYAGJUTAXWDF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.91, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.58
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1
InChIKey: MABBTFRQYAXJAE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.97, ALogP 6.05, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: GGTZHCUZWHTXIC-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.95, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIKey: ZOKQZJZIENINDP-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.98, ALogP 4.95, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)N(C)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: XWDNUXWNKPXBGG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.56, ALogP 5.36, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[N+](C)(C)CCO
InChIKey: ZZGSCZHFDALRSL-DZGQJTOTSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 285 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 527.79, ALogP 6.59, HBA 3, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIKey: LJUWWSSLMLTXJZ-DZGQJTOTSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 285 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 831.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIKey: CNAFZWWRQFXBFA-WPWIBRCCSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 285 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 760.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[N+](C)(C)CCO
InChIKey: GVUXEWAJOYKCFU-WPWIBRCCSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 285 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): COc1ccc(CCCNc2ccc(CN3CCCCC3)cc2)nn1
InChIKey: WNWAYKVHLHKOTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.47, ALogP 3.52, HBA 5, HBD 1, PSA 50.28, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: HHCFMFBXBGMIMS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.54, ALogP 4.79, HBA 5, HBD 1, PSA 50.28, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN(C)C)cc3)nn2)cc1
InChIKey: MOBSKCBBMWWXRY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.5, ALogP 4.26, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)nn2)cc1
InChIKey: BATJAOQOPVVCFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.54, ALogP 4.03, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC(O)C4)cc3)nn2)cc1
InChIKey: DZSBFILJNZKJGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1
InChIKey: OPZGAKRVINWIHN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1
InChIKey: SAYDHMAEZCXKDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.62, ALogP 4.3, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(OCc4ccccc4)nn3)cc2)CC1
InChIKey: MJYOVAQKEPMTHM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 2, PSA 70.51, QED 0.47
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FXIMXZUTJXQUOO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 2, PSA 70.51, QED 0.51
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FMANFSUOSWWJNA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: KURYMMXNUSXWIX-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: MQOANKATOVPZEV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452, ALogP 5.01, HBA 5, HBD 1, PSA 58.48, QED 0.46
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1
InChIKey: ZAJWCDMUELNBFR-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.53, ALogP 4.24, HBA 6, HBD 1, PSA 67.71, QED 0.52
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: QOJATLFQZGUAPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: DARAALXZQWSOKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.55, ALogP 4.48, HBA 6, HBD 1, PSA 67.71, QED 0.48
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: XFYUYPSWQGVSKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 421.52, ALogP 4.25, HBA 5, HBD 1, PSA 58.48, QED 0.55
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: MZYXOMZPGDOVJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.57, ALogP 4.39, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIKey: LGZBYUKKHXYCMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.61, ALogP 4.18, HBA 5, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: HNLWHEXUEWHTOF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.58, ALogP 4.38, HBA 6, HBD 1, PSA 76.58, QED 0.45
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 PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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 using trans-2-dodecenoyl-CoA as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.43, ALogP 4.51, HBA 2, HBD 2, PSA 53.09, QED 0.88
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: 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 = 4.8 nM (pChEMBL 8.319999694824219)
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: 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 = 8.8 nM (pChEMBL 8.0600004196167)
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: 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 = 3.2 nM (pChEMBL 8.489999771118164)
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: 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 = 5.6 nM (pChEMBL 8.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 430 nM (pChEMBL 6.369999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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](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: 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 587.77, ALogP 0.7, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: IFODPKAUKPXEIQ-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 13.23 nM (pChEMBL 7.880000114440918)
Descriptors: MW 397.49, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: QJPRYTKDTZOHLN-JWQCQUIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.54, ALogP 3.47, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: OTYWHTIHPOQEPR-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.6, ALogP 3.49, HBA 6, HBD 1, PSA 68.23, QED 0.37
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]2O)CC1
InChIKey: ZJFKUDWLHAHZSP-TZIWHRDSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.44, ALogP 2.95, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(O)c3C[C@H]2O)CC1
InChIKey: PKIBYLFLXJDSBD-TZIWHRDSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.44, ALogP 2.95, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1
InChIKey: HPFMDGHQRJOFBK-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1
InChIKey: HPFMDGHQRJOFBK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(OCCF)c3C[C@H]2O)CC1
InChIKey: SUADKCJZCQUARC-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: KJLRPXRHPFOJPS-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki = 191.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.54, ALogP 4.76, HBA 3, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCCCl
InChIKey: VFUSKSIAISUKGN-DUNCQPMOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 466.49, ALogP 5.72, HBA 4, HBD 0, PSA 55.84, QED 0.11
Compound (SMILES): COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCC(Cl)Cl
InChIKey: JBEYLLUXESVNSE-QOZDHKFNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.94, ALogP 6.28, HBA 4, HBD 0, PSA 55.84, QED 0.09
Compound (SMILES): COc1ccc(COc2cccc(OCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIKey: YGTWCTKFYRNRQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 537.61, ALogP 6.36, HBA 6, HBD 1, PSA 79.15, QED 0.18
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1
InChIKey: BJCOHSADJVMCQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.52, ALogP 5.53, HBA 4, HBD 2, PSA 80.78, QED 0.3
Compound (SMILES): O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIKey: PCAGDDUBDAYPIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.06, ALogP 7.4, HBA 5, HBD 1, PSA 69.92, QED 0.15
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)cn(Cc5ccccc5)c4c3)c2)cc1
InChIKey: HKEXDKBHQFGUAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.64, ALogP 7.05, HBA 5, HBD 1, PSA 69.92, QED 0.16
Compound (SMILES): Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
InChIKey: KLFPKTJWNJWTOG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of cytosolic leucine aminopeptidase (unknown origin)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 276.34, ALogP 2.61, HBA 3, HBD 1, PSA 66.88, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc([N+](=O)[O-])c3)c2CC1=O
InChIKey: QJZCJMONPZOZNB-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of cytosolic leucine aminopeptidase (unknown origin)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.33, ALogP 2.65, HBA 4, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIKey: NTBXOFAJPMVAEU-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12
InChIKey: JITXEOCUBFNDSU-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.62, ALogP 6.71, HBA 4, HBD 2, PSA 88.76, QED 0.15
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4cccc(Cl)c4)cc3)cccc12
InChIKey: SVEIXTCDRMVORE-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.06, ALogP 7.36, HBA 4, HBD 2, PSA 88.76, QED 0.13
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)cccc12
InChIKey: UKCJWCGWHOCIIK-JLHYYAGUSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 565.59, ALogP 7.12, HBA 4, HBD 2, PSA 88.76, QED 0.1
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
InChIKey: CTNCLMQKMHDOHK-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.64, ALogP 7.15, HBA 4, HBD 2, PSA 88.76, QED 0.13
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
InChIKey: BRQUMMADGSMAMB-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 560.09, ALogP 7.67, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4ccccc4)cc3)c2n1CC(=O)O
InChIKey: OSDCTRXECXZIED-KNTRCKAVSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 525.65, ALogP 7.01, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): COc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: DVCMDMWEEGUIIT-KNTRCKAVSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.67, ALogP 7.02, HBA 5, HBD 2, PSA 97.99, QED 0.12
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(=O)O
InChIKey: WPUCFIRQLWSXLD-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 579.62, ALogP 7.43, HBA 4, HBD 2, PSA 88.76, QED 0.09
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)c(F)cc(F)c4F)cc3)c2n1CC(=O)O
InChIKey: YIJIMJTXVAUESP-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.07
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(=O)O
InChIKey: PRANAEDSHHQYBK-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)O
InChIKey: ANIDECMVXLMTSQ-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.05