lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
InChIKey: REEPFLFXEYDSCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 3, PSA 65.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccs2)c1
InChIKey: KNKVLWDIKQGTIB-SCAQPMJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.46, ALogP 3.42, HBA 4, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-ALXJQNPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 8306 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@H](c1ccc(Cl)nc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: DMCNIEIKHCMYAH-UEILYKACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CCO)C2=O)CC1
InChIKey: JGXWDNPDGKMFIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 371.48, ALogP 2.34, HBA 5, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: WISQKUCSRCKUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: ONXAINPGJUQBMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.57, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: QSGFUFFBPNBPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: OPCRANFRFIPFAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2C)CC1
InChIKey: CBKNSQNPJUKLHL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Fluorescent Based Assay: IC50 values were determined using a sensitive fluorescent based assay (Anal. Biochem. 2005, 343, 66-75). Cyano(2-methoxynaphthalen-6-yl)methyl trans-(3-phenyl-oxyran-2-yl)methyl carbonate (CMNPC) was used as the fluorescent substrate. Human sEH (1 nM) or murine sEH (1 nM) was incubated with the inhibitor for 5 min in pH 7.0 Bis-Tris/HCl buffer (25 mM) containing 0.1 mg/mL of BSA at 30° C. prior to substrate introduction ([S]=5 μM). Activity was determined by monitoring the appearance of 6-methoxy-2-naphthaldehyde over 10 minutes by fluorescence detection with an excitation wavelength of 330 nm and an emission wavelength of 465 nm.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: YORLNOBDSZJFQQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as substrate after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.38, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.84
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1
InChIKey: DERLAZDOEXCWNL-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1
InChIKey: KRWAQXXOXZHCRT-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 598.52, ALogP 5.72, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1
InChIKey: CZKXEGXIEYHWJE-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.6, ALogP 4.3, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21
InChIKey: DSBJBOOMYLWTSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.47, ALogP 3.71, HBA 7, HBD 1, PSA 102.76, QED 0.48
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c3c2C1
InChIKey: ADXIPZNPTFVGDB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIKey: GXKKFFMAUKOFSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.62, ALogP 4.55, HBA 9, HBD 1, PSA 81.63, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F
InChIKey: NOIQCRFIOYMHLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.51, ALogP 4.08, HBA 7, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: MWSQIHKQICLHCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.5, ALogP 2.4, HBA 8, HBD 3, PSA 90.74, QED 0.56
Compound (SMILES): COCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: HPTKHKFFMSMJTM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.66, ALogP 4.21, HBA 9, HBD 3, PSA 99.97, QED 0.29
Compound (SMILES): CCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: NVFFYNVUDNEFQT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.66, ALogP 4.62, HBA 8, HBD 3, PSA 90.74, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccc(C(F)(F)F)cc4)CC3C2)n1C
InChIKey: JKOYRFXVLZJKAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: XSNMDMSHDAOPPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: ZXZSMMMPXXEGFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.62, ALogP 5.66, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): Cc1ccc(C)c(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: ZRBHAKYJDKFUAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.48, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)o1
InChIKey: RMNBHDPKKIBKOP-HGKCTWBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 22049 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.42, ALogP 3.26, HBA 4, HBD 1, PSA 68.7, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c1
InChIKey: LWMPULARVSIYHV-CEQLMSFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.46, ALogP 3.4, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SJBVKVDGVANGJA-DOACRVLCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 545.5, ALogP 6.09, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12
InChIKey: ZTDFZLVUIVPZDU-ZWSPDTATSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17906.06 nM (pChEMBL 4.75)
Descriptors: MW 378.42, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: DMWJVXKWQWZTQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.57, ALogP 3.26, HBA 9, HBD 2, PSA 128.53, QED 0.53
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)NC2=O)CC1
InChIKey: GUBYCKMGWYDLAE-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 3.02, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: QKQGOJLWKYGOGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: FFGYZWWOVBUEIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.54, ALogP 3.24, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2
InChIKey: CZMNVXMBURYBAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2
InChIKey: SQYPQMRQPRGYNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CLIYCAVTAMNXLB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.47, ALogP 3.87, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1
InChIKey: HEICSRXXBMZPII-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.65, ALogP 5.43, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): COc1cc(C(C)(C)C)cc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: TXALSADLOJSTLV-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.65, ALogP 5.13, HBA 4, HBD 3, PSA 70.59, QED 0.44
Compound (SMILES): C[C@H]1C[C@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-URXFXBBRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse PPARalpha expressed in CV1 cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIKey: GJJMKGXNHORNRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.68, ALogP 2.06, HBA 11, HBD 1, PSA 96.31, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1N
InChIKey: PYWHKNREYNCJNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 3, PSA 143.18, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2
InChIKey: HVAQMHFWXFSGJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 303.3, ALogP 3.65, HBA 4, HBD 2, PSA 76.86, QED 0.56
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1
InChIKey: WCPUZUMGETWWNL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.6, ALogP 4.36, HBA 7, HBD 2, PSA 70.51, QED 0.41
Compound (SMILES): CCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: HNMSNLOAZLYBDB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.66, ALogP 4.62, HBA 8, HBD 3, PSA 90.74, QED 0.31
Compound (SMILES): O=C(O)c1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: NPOJTLRAMYFXPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 520.61, ALogP 3.76, HBA 9, HBD 4, PSA 128.04, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4cccc(C(F)(F)F)c4)CC3C2)n1C
InChIKey: MHPHRNFSAZNRAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)n1C
InChIKey: FOUYNUWEFKTMDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.58, ALogP 5.33, HBA 7, HBD 0, PSA 59.98, QED 0.33
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: SBJOJKQLHNFZTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.07, ALogP 6.17, HBA 3, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1
InChIKey: DRDXZCGSMVSSLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.94, ALogP 4.9, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: GIEKCIRAZIHHMU-VTYHHJSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.49, ALogP 3.79, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1
InChIKey: NBCIMSDAMDKCQO-CEQLMSFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 10914 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: ABEZBUPUYCZAAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 501.59, ALogP 3.7, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: ZFFYRSOJDYAHTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.55, ALogP 3.53, HBA 8, HBD 2, PSA 104.74, QED 0.54
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@H](C)NC2=O)CC1
InChIKey: GUBYCKMGWYDLAE-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 3.02, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CNC2=O)CC1
InChIKey: JGXUYJUQTMMZNX-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): COC(=O)[C@@H]1CCC(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DWBSPRNBPGOZCH-KDBJUTIMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.43, ALogP 3.46, HBA 6, HBD 0, PSA 82.81, QED 0.74
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIKey: FEPNYAFFRMEINW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.51, ALogP 2.59, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIKey: JTHIHYSTZWMMQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIKey: RXMKGIMPRMJJBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 415.54, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIKey: VPAUPKOMHDFAMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3F)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZTMOGXXMLUCQMX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.59, ALogP 3.15, HBA 5, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1
InChIKey: CFKWNWJPVJJOAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: HQWLZUYBBMUNJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.61, ALogP 2.53, HBA 10, HBD 0, PSA 126.08, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1
InChIKey: SPFHLQQJLDPWEY-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.64, ALogP 4.7, HBA 4, HBD 4, PSA 87.38, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1
InChIKey: OVWZHAXEKGLFGE-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.58, ALogP 3.7, HBA 5, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIKey: VERPTCRKINCACJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.71, ALogP 2.72, HBA 10, HBD 1, PSA 87.08, QED 0.5
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1
InChIKey: AGUPFDFSGDERMK-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 321.42, ALogP 2.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: LRLOMPHFTKHYKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 309.76, ALogP 3.87, HBA 4, HBD 3, PSA 79.09, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: SVZUZSDHGKVQNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.8, ALogP 4.25, HBA 4, HBD 3, PSA 82.17, QED 0.5
Compound (SMILES): Oc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: OBNBHAGRBKUSPV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: AXDLDTSPXTUODG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)COc1ccccc1
InChIKey: VPFPAAWUHMKSMF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: JJOCETMXNTXDBF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 494.59, ALogP 4.2, HBA 8, HBD 3, PSA 90.74, QED 0.34
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)o1
InChIKey: RLDHKTIILVTVIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 505.61, ALogP 5.64, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1
InChIKey: HIVHEOCGLZASLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.68, ALogP 6.11, HBA 7, HBD 0, PSA 46.84, QED 0.28
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3cc(C)ccc3C)CC2)c1
InChIKey: YHNXVNWEANWEHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.54, ALogP 4.87, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Cc1cccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: BFTJQHWCWUZADH-CEQLMSFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 11076 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccccc1CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IQNJFMKUOZAASF-CEQLMSFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: JDISKXJUJCCGMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.56, ALogP 3.39, HBA 8, HBD 2, PSA 104.74, QED 0.56
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@@H](C)CNC2=O)CC1
InChIKey: JGXUYJUQTMMZNX-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)N(CC3CC3)C2=O)CC1
InChIKey: MYTSILBAQHYOET-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21
InChIKey: YIIGKFOFBJECPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: QCTMCGZINYAROF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: HNWDHNRLIUTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: LBBDMGBKCDPMSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RUQIIZGSRSUFTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.33, ALogP 4.64, HBA 5, HBD 0, PSA 68.73, QED 0.33
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: YMDWTTKRMUCZQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.43, ALogP 2.23, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DLQXAWIVHRHOQT-MEMLXQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
InChIKey: VGPRQBUXKLBDJH-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1
InChIKey: QGQLMQKKRGXLTO-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)cc1
InChIKey: RPYCUDHNQUMCME-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: ABGHEVXZRVAYSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 541.84, ALogP 5.04, HBA 7, HBD 2, PSA 117.16, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: YMAMZOHSCXVQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.39, ALogP 4.94, HBA 7, HBD 2, PSA 117.16, QED 0.5
Compound (SMILES): COc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SOHSSKABZVMGBU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): COc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: LBELPNBKSBOXOB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4cccs4)c23)CC1)COc1ccccc1
InChIKey: PPXVGKZIQVRGBY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.63, ALogP 4.42, HBA 8, HBD 2, PSA 70.51, QED 0.4
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: CWZMHDVAIXMPTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.63, ALogP 4.12, HBA 9, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1
InChIKey: AYDQEBMCUGUQLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.58, ALogP 4.83, HBA 7, HBD 0, PSA 59.73, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-WMISUKIASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: FMZYTGKVWBHUEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.61, ALogP 5.49, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: YJHBORBWSSPLGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.47, ALogP 4.23, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1
InChIKey: JZADUPQYVWWLBA-IZZQQSIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 24727 nM (pChEMBL 4.60699987411499)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1
InChIKey: NEVDMWBUYBQSHQ-IZZQQSIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 21889 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1OC
InChIKey: JZFIPMXPLAGXPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.62, ALogP 3.4, HBA 10, HBD 2, PSA 123.2, QED 0.45
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CNC4=O)CC1
InChIKey: DNJOROZLUNUHBO-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.35, ALogP 3.96, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CN(CC2CC2)C4=O)CC1
InChIKey: PDDXKTLXEAXUKO-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.44, ALogP 5.08, HBA 4, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: MYHILGOTSGIDBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: VNARQPRRKFLRCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: QHUHMRAZOMFJRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: MGUCYNMYMMBXDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
InChIKey: MCIAOHYVDXDCLF-HLGBLHBBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.59, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: WSTPAMKJZDFYIN-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.66, ALogP 5.32, HBA 4, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1
InChIKey: PTURBKWZTAUMDP-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(CC(C)(C)C)nn2)CC1
InChIKey: ZDWBVXDYSLNIIX-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 435.52, ALogP 2.29, HBA 6, HBD 3, PSA 92.07, QED 0.56
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: SDINLSRHPVITGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.63, ALogP 2.67, HBA 10, HBD 1, PSA 84.87, QED 0.59
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: YWYBNQHTZBGHTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 482.65, ALogP 3.34, HBA 9, HBD 1, PSA 75.64, QED 0.59