lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1
InChIKey: PFCSPMLKJFWOCM-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.44, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccc(Cl)c1
InChIKey: VZBIHFDPWCGOCN-QLPKVWCKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.89, ALogP 2.53, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: OOJGLCRHZYMYKE-JUUNKEJTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 359.54, ALogP 5.29, HBA 1, HBD 0, PSA 23.79, QED 0.67
Compound (SMILES): CCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: HVCYVZFXLJNFAQ-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 373.56, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.6
Compound (SMILES): C[N+]1(CC2CC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XKRKFRNMCTYSTF-NYDKNSFHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 385.58, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: PTQXFWGMBXUWMO-JUUNKEJTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 375.54, ALogP 4.27, HBA 2, HBD 1, PSA 44.02, QED 0.77
Compound (SMILES): C=CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: SHVPEYKLIJETEN-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 371.55, ALogP 5.46, HBA 1, HBD 0, PSA 23.79, QED 0.49
Compound (SMILES): COCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XGXIQQSOZRTCPQ-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.56, ALogP 4.92, HBA 2, HBD 0, PSA 33.02, QED 0.63
Compound (SMILES): C[N+]1(CCCC#N)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: QGTUWNJUVNJZJF-HPQGXRIXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 398.57, ALogP 5.58, HBA 2, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): COCCOCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: POAPXOLGFOVXQS-NLUMPWKBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 433.62, ALogP 4.94, HBA 3, HBD 0, PSA 42.25, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIKey: CUVZAJHHFOUFRH-FICVDOATSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 537.57, ALogP 3.98, HBA 10, HBD 1, PSA 153.86, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2
InChIKey: MWXSWPJHOYXOHF-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 519.58, ALogP 3.84, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: BMQGIPHCTZAMMW-CSSKISATSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 532.73, ALogP 6.78, HBA 4, HBD 0, PSA 41.37, QED 0.27
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: UTSZTPIAGJECRH-BRLLKYFNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: LEBXHMQTGORPIS-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.44, ALogP 4.32, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): O[C@@]1(c2ccc3ccccc3c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: YJKBKDOYRHHENB-QXSURTEESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.51, ALogP 5.34, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): COc1ccccc1[C@]1(O)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: JPSSDJSKUUWHMS-CYGODWOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.47, ALogP 4.19, HBA 3, HBD 2, PSA 48.49, QED 0.73
Compound (SMILES): CSc1ccc([C@]2(O)C[C@H]3CC[C@@H](C2)N3Cc2c[nH]c3ccccc23)cc1
InChIKey: VZZGBKXBBHQYML-MOJGAOKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.54, ALogP 4.9, HBA 3, HBD 2, PSA 39.26, QED 0.63
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1n[nH]c2ccccc12
InChIKey: IHAPBZBYXJKWJA-LFUKPOHLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.88, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1
InChIKey: HFZAKKDYDONOQJ-MOJGAOKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.92, ALogP 4.84, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(SC)cc3)C4)c2c1
InChIKey: KNKGKWINGHKSAD-HROJSSOGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.57, ALogP 4.91, HBA 4, HBD 2, PSA 48.49, QED 0.59
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: VFPMJQLPEIDGKV-YPGOJHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 418.39, ALogP 6.22, HBA 3, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: MTASNPVDMSIQLV-BRLLKYFNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.39, ALogP 6.22, HBA 3, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): O[C@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: YQJSOEKFOQHZGK-FAQVEIGNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 402.32, ALogP 5.75, HBA 3, HBD 1, PSA 36.61, QED 0.61
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: GMEKBIQFYDAEOK-BRLLKYFNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 402.32, ALogP 5.75, HBA 3, HBD 1, PSA 36.61, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: FSRGBFIJCFDRBB-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.42, ALogP 4.59, HBA 3, HBD 1, PSA 36.61, QED 0.75
Compound (SMILES): O[C@@]1(c2ccc(Br)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: QLWQFJPPXAYVOM-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 412.33, ALogP 5.21, HBA 3, HBD 1, PSA 36.61, QED 0.64
Compound (SMILES): COc1ccc2occ(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1
InChIKey: WKTBGKZXPNQGKA-MOJGAOKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 397.9, ALogP 5.11, HBA 4, HBD 1, PSA 45.84, QED 0.66
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIKey: YHMDCFXONGIJED-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 385.87, ALogP 5.24, HBA 3, HBD 1, PSA 36.61, QED 0.67
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIKey: OBLDKFKTBGJWKJ-PHTYHVAFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 417.94, ALogP 6.25, HBA 3, HBD 1, PSA 36.61, QED 0.43
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2c1ccc1ccccc12
InChIKey: UNGWGGUPRUDQFM-PHTYHVAFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.94, ALogP 6.25, HBA 3, HBD 1, PSA 36.61, QED 0.43
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIKey: CYOBJTAQBGDFGU-YPGOJHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 420.31, ALogP 5.89, HBA 3, HBD 1, PSA 36.61, QED 0.57
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)c2ccccc12
InChIKey: ATKWLNSCJYLXPF-FICVDOATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 278.36, ALogP 3.2, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SPEHUFZCQVFXFF-BXQZUURRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.44, ALogP 6.56, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCYVMPGKVNMSEA-HVUMLAPRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): NC(=O)[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZTLZIHPWYYJUJF-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): NC(=O)[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MBMOHZHCIADYJD-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.86, ALogP 6.18, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IPZXKSGWFMKWBD-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): Cc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: DUVZMQWDCJPBLG-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.44, ALogP 5.84, HBA 3, HBD 1, PSA 59.22, QED 0.5
Compound (SMILES): COc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: HFFONOLSXMZIJR-SCDHDWPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.44, ALogP 5.54, HBA 4, HBD 1, PSA 68.45, QED 0.49
Compound (SMILES): NC(=O)[C@]1(c2ccc(N)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: NLUZZTINAKYYTI-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 481.43, ALogP 5.11, HBA 4, HBD 2, PSA 85.24, QED 0.53
Compound (SMILES): N#Cc1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: AZUMDPMNGBWFOH-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 491.42, ALogP 5.4, HBA 4, HBD 1, PSA 83.01, QED 0.52
Compound (SMILES): NC(=O)c1ccc([C@@]2(C(N)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: ICMCDZNDWXJNGE-SCDHDWPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.44, ALogP 4.63, HBA 4, HBD 2, PSA 102.31, QED 0.51
Compound (SMILES): NC(=O)[C@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QKYSXTKKVMLTGR-KQESFQHQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): NC(=O)[C@]1(c2cc(F)cc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DDPAKFQDERXQHD-KQESFQHQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2cc(F)c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQHSKQPDXFAYKU-YBCKSGLRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.39, ALogP 5.81, HBA 3, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): NC(=O)[C@]1(c2cc(CF)c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: WPKSRBNQSLEJKY-SCDHDWPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.42, ALogP 6.14, HBA 3, HBD 1, PSA 59.22, QED 0.43
Compound (SMILES): N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XLSZJRCCIPFELW-LWDWJGHZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.4, ALogP 5.96, HBA 3, HBD 1, PSA 42.15, QED 0.55
Compound (SMILES): N[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SEDRSKDQVLTPLY-LWDWJGHZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.39, ALogP 6.1, HBA 3, HBD 1, PSA 42.15, QED 0.52
Compound (SMILES): CC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQBNHSQWESCIPZ-VXECKQGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.44, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): CC(=O)N[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SKSISAHGNHFWID-VXECKQGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 498.43, ALogP 6.28, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): COC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DARVYVPYKGICLE-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 496.44, ALogP 6.36, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): COC(=O)N[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XFUJUIWWNICISD-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.88, ALogP 7.01, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CN(C)[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KNCBSNHJLTZIPK-VXECKQGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.46, ALogP 6.56, HBA 3, HBD 0, PSA 19.37, QED 0.42
Compound (SMILES): NC(=O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MNIJWJCCHXLKST-XKSFVOKXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 513.9, ALogP 7.08, HBA 2, HBD 1, PSA 46.33, QED 0.38
Compound (SMILES): NC(=O)C[C@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UTHLEDHUMJNQMN-ISRMLTCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.47, ALogP 6.95, HBA 2, HBD 1, PSA 46.33, QED 0.37
Compound (SMILES): N[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GMLXFHAZVSYSMP-AGPMEKIXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.89, ALogP 7.3, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): COC(=O)N[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QUIALWNBYZWUGD-ISRMLTCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 543.92, ALogP 7.7, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): NC(=O)[C@]1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VVCRMEISGQLUSE-XTIHSXFESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccncc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SAQMXRNEWMHLTD-XTIHSXFESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.41, ALogP 5.53, HBA 3, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)nc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FYVJVUUDRBJPQT-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1cccnc1
InChIKey: CYKQNCMKOMGRMR-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.57, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1nccs1
InChIKey: CCQZIJFCSQARFM-JOZNFPNDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.6, ALogP 6.03, HBA 4, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCCC1
InChIKey: ANCXGRSQBYGKRS-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.63, ALogP 5.53, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccccc2C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: IABLUIXTFBYBAQ-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.65, ALogP 4.29, HBA 4, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: ADTVNUYDDICOCW-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.6, ALogP 4.38, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cccnc1C(=O)N1CCCCC1
InChIKey: ZEQMOAYYXNSJIC-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccncc1C(=O)N1CCCCC1
InChIKey: VMQJKUPIPIPSNI-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cnccc1C(=O)N1CCCCC1
InChIKey: QVTRULHJJDTVLZ-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccn1
InChIKey: LMLBRLQIZFZLOQ-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.57, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1OC1CCCCC1
InChIKey: JOIZQAMGXOUKNX-OJXFFNQFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 486.63, ALogP 6.62, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)C1CCCCC1
InChIKey: UFXNOQYBARMPKV-WFPVAPATSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 527.68, ALogP 6.31, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCC1
InChIKey: GGNQLULMKHERGH-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 485.6, ALogP 5.14, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1C(=O)N1CCCCCC1
InChIKey: GIPFZYIDTGSYHG-CXAYTTCISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.66, ALogP 5.92, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ncccc1C(=O)N1CCCCC1
InChIKey: ROQSRBMFNOPNJL-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 500.62, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(=O)n(C(=O)N[C@@H]3C[C@H]4CC[C@@H](C3)N4C)c2c1
InChIKey: OBSQXMOZMFTQSH-CNDDSTCGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity at 5HT4 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.39, ALogP 1.52, HBA 5, HBD 2, PSA 79.36, QED 0.87
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc(-n4cccc4)c3)CC1)CC2.Cl
InChIKey: GHZSMFQVDZLPEQ-DWAHYBIUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.71, ALogP 4.6, HBA 6, HBD 1, PSA 80.64, QED 0.43
Compound (SMILES): Cc1ncc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: VWRZWZIQLVGRJW-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)cccc2n1.Cl
InChIKey: HLDJUISFYQWCRS-PCHOJKRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)cccc2n1.Cl
InChIKey: RTKPRXQMVNTNJA-PCHOJKRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 519.71, ALogP 4.73, HBA 5, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc(-c4ncccn4)c3)CC1)CC2.Cl
InChIKey: JBMNHDAWGJRPEB-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 548.71, ALogP 4.26, HBA 7, HBD 1, PSA 101.49, QED 0.42
Compound (SMILES): Cc1ncc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: VQYGOUVBNSPNNR-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cl.Cn1nccc1-c1cccc(C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(S(C)(=O)=O)cc4CC3)CC2)c1
InChIKey: FIKZHKYYUYLHFL-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.73, ALogP 4.27, HBA 6, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: NIARJHDAUYKSFS-IIUCYCAZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 494.51, ALogP 8.64, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: KLCDNZYECIWEAQ-ZMZITVJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCc1cccc(N2[C@H]3CC[C@]2(C)C[C@@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: DDCIKLRFLMCFJB-HHNLQDFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Cc1coc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)n1.Cl
InChIKey: SLNCKSXMTIFQJI-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIKey: MHCMGTNDJIOVQL-GJAKSKTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.7, ALogP 4.16, HBA 8, HBD 1, PSA 114.63, QED 0.41
Compound (SMILES): Cc1cc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIKey: HDHLDZNFFWJUGY-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIKey: JFWQUGRVPYIFIN-GJAKSKTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2.Cl
InChIKey: CHRAWRBSKXRZMD-WYCGAILPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 504.7, ALogP 5.02, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: SHPCZAYIAUSLHG-LTQYQJIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.03, ALogP 7.6, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: MPROLIUBQVXBEQ-ACBQXQKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 480.48, ALogP 8.25, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2.Cl
InChIKey: KUABYXKEZBERDL-WYCGAILPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 520.7, ALogP 4.96, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2.Cl
InChIKey: KTZNAWFFFYZJDF-XDMBHIPYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.68, ALogP 4.35, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): Cc1cc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIKey: UHVYPNIJCAOFIC-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Cc1cnc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OS(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: QSTPCIKGMWQEMK-XRYPOXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 551.71, ALogP 4.77, HBA 7, HBD 1, PSA 101.74, QED 0.4
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): Cc1ccnc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)c1
InChIKey: SDIJRCLRWUUJRW-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): COc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: ORTSEGKOUGBFOV-REPLKXPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.41, ALogP 6.9, HBA 3, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1cccnc1)C2
InChIKey: RNSCIRIAXYVNLI-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45