lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1(C)CCc2c(c3ccccc3n2CC(=O)O)C1)c1cccc(Cl)c1
InChIKey: CJNTWYOIOVTHEW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in HEK293 cells after 90 mins by TopCount analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.9, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): Cc1c(CCN(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc2n1CC(=O)O
InChIKey: FJHIDOHNDHOTAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.46, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.66
Compound (SMILES): CN(c1ccc2c(c1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: NWQNPLXAJPJKQJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.44, ALogP 3.84, HBA 4, HBD 1, PSA 79.61, QED 0.54
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: BSPMBSFCVOLGHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 535.41, ALogP 6.01, HBA 5, HBD 3, PSA 117.72, QED 0.25
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CJMNXSKEVNPQOK-LVEJAMMSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Time dependent inhibition of CYP2C8 in human liver microsomes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.46, ALogP 0.92, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(=O)O)cnc2c1
InChIKey: BQHNXKHTIUBEHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.38, ALogP 5.09, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccccc3F)ccnc2cc1-c1c(C)noc1C
InChIKey: CVBSGMKDMQGNAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.39, ALogP 5.4, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2
InChIKey: DEZCGBNUMKGKRI-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 572.71, ALogP 4.53, HBA 8, HBD 3, PSA 114.83, QED 0.34
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2
InChIKey: GRVRRYKKHIRERQ-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 590.7, ALogP 4.67, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WDKYDCHLWJMLIC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.67, ALogP 3.89, HBA 7, HBD 3, PSA 101.94, QED 0.48
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VNRFICGTYGICPO-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 539.67, ALogP 3.47, HBA 8, HBD 3, PSA 111.17, QED 0.42
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NJCPSTDAZOLOFF-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 537.7, ALogP 4.48, HBA 7, HBD 3, PSA 101.94, QED 0.43
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OMMVFRZSBCRMQD-LJYZBVLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.7, ALogP 3.86, HBA 8, HBD 3, PSA 111.17, QED 0.41
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
InChIKey: GYFMZUJFUIFICF-CLPFNFTISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 565.71, ALogP 4, HBA 8, HBD 3, PSA 111.17, QED 0.42
Compound (SMILES): C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KCMGCUJYXNVZQQ-IBURTVSXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 541.66, ALogP 4.18, HBA 7, HBD 3, PSA 101.94, QED 0.44
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2
InChIKey: NAPFTANQOOCSJB-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 589.71, ALogP 5.28, HBA 7, HBD 3, PSA 101.94, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2
InChIKey: PJSWLSWWNIITCK-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 590.7, ALogP 4.67, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC
InChIKey: UVODFPUSJFFSKE-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 525.69, ALogP 4.13, HBA 7, HBD 3, PSA 101.94, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AGUOMKYLIBUMLE-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 238.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 597.65, ALogP 5.32, HBA 7, HBD 3, PSA 101.94, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KHOYMTLYNVQONU-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 509.65, ALogP 3.84, HBA 7, HBD 3, PSA 101.94, QED 0.5
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccncc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JSYZFOJZNAGVKR-OIFRRMEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccccn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KSQJUIXMCGQLTA-OIFRRMEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZSKDOJWDZUSTHX-GMQQYTKMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.71, ALogP 4.4, HBA 8, HBD 3, PSA 118.74, QED 0.31
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccn2C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OWSUWCSVFOZIGR-HZFUHODCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.75, ALogP 4.14, HBA 8, HBD 3, PSA 110.53, QED 0.32
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JVNKLECJDZSZDR-GMQQYTKMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: QQEJGTCLITVFBA-GMQQYTKMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cscn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PRYJXFKQLNPQBU-UNCTUWKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1nccc2ccccc12
InChIKey: DFZYWGSBQZQYCQ-LEWJYISDSA-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 = 2027 nM (pChEMBL 5.690000057220459)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIKey: HTBCXNBZJPZOBH-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)o1
InChIKey: DXMALUSHFXOICC-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.41, ALogP 2.42, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(Cl)co1
InChIKey: KMFOMXCMGNYUSU-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.83, ALogP 2.76, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1occc1Br
InChIKey: OMWGGOLZZXEWQY-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)o1
InChIKey: FONCJXWMQYTPRQ-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)o1
InChIKey: IFHQXXAUPGPWFU-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)o1
InChIKey: VRIUSFWMULLAHX-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.48, ALogP 3.78, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1
InChIKey: UKKSFWJVMANCNS-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.5, HBA 5, HBD 1, PSA 71.26, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1
InChIKey: JKLCGNDKCNBNMT-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: CVJIJXSIQBMJHS-ITGJNFKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.46, ALogP 2.92, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: DIPCYWZEQFODFH-BLCVROGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.52, ALogP 3.29, HBA 4, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)s1
InChIKey: DBHHVOXBHXZBFC-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.35, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(I)s1
InChIKey: DMBSWJMVDSGAIT-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.35, ALogP 3.18, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)s1
InChIKey: KFVYJNNGAANKPZ-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)cs1
InChIKey: SEEDHMYNYINGPE-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine form alpha7 nAchR in rat hippocampal membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)s1
InChIKey: HMBGJHCWZLRYIN-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2cccs2)s1
InChIKey: UAVBXTCRHQYQIA-LAUBAEHRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.58, ALogP 4.31, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)ccc2o1
InChIKey: YQRNOVVTYJEJEA-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.89, ALogP 3.92, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Br)ccc2o1
InChIKey: UBNFSKFPIRIYRH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.34, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): COc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: BYPKCJYWMOWYEI-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): COc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: SLALSTOEQACNCW-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): CCOc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: CKCVKNRGWHNZIC-SIKLNZKXSA-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 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.5, ALogP 3.66, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C#N)nc1N2
InChIKey: UAVBKLSQGLKZKO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.58, ALogP 5.32, HBA 5, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)nc1N2
InChIKey: HQVUXPDOETZBLX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.01, ALogP 6.1, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(Cl)cnc1N2
InChIKey: IWDMCOMDIOYVIR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.01, ALogP 6.1, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(F)c(Cl)nc1N2
InChIKey: ZKROOAYEQKFVCJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474, ALogP 6.24, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: QAMJARGHRSHGEQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.54, ALogP 6.16, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(Cl)c32)cc1
InChIKey: CBQIYLKRMLUSFL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 495.95, ALogP 6.5, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: WXHRBPPOAKQEDU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.54, ALogP 6.16, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: PDFNEHIIEMPNSC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.51, ALogP 5.85, HBA 4, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(C(C)(C)O)c(F)c32)cc1
InChIKey: KPKMIOYZORPDNH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.58, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(O)c32)cc1
InChIKey: NIVRBNQIAVPWKX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.51, ALogP 5.56, HBA 5, HBD 2, PSA 82.53, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: YBWCQZMBZFDPJG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.52, ALogP 5.55, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1
InChIKey: SMQOEXFVZFKSHV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 512.56, ALogP 6.4, HBA 5, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Cc2ccccc2)C1=O
InChIKey: RRXFQOUHQNJQEP-PPPUBMIESA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.86, HBA 2, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O
InChIKey: DMNLFRCMZMUIPA-VOMIJIAVSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-PPHPATTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIKey: DGGMLBMTMITBEG-AKXYIILFSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.42, ALogP 3.5, HBA 3, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-NBLXOJGSSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-KPVRICSOSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCc2ccccc2)C1=O
InChIKey: RGGSCSHXHABPHO-URBRKQAFSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 3.25, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-PLNGDYQASA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): COc1cn(-c2ccccc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: JBXPBSYUHPMEHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.36, ALogP 3.23, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): COc1cn(-c2ccc(N3CC(F)(F)C3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: NHGUCDQJCLZXHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Selectivity Assay: Human PDE1A, 3A, 4D2, 5A1, 7B, 8A1, 9A2, and 11A4 enzymes were purchased from BPS Bioscience. Human PDE6AB enzyme was purchased from Scottish Biomedical. Human PDE2A3 was generated from Sf9 transfected with the full-length gene in house. PDE activities were measured using a SPA (Scintillation Proximity Assay) (PerkinElmer). To evaluate the inhibitory activity, 10 μL of serial diluted compounds were incubated with 20 μL of PDE enzyme in assay buffer (50 mM HEPES-NaOH, 8.3 mM MgCl2, 1.7 mM EGTA, 0.1% BSA (pH 7.4)) for 30 min. at room temperature. Final concentration of DMSO in the assay was 1% as compounds were tested in duplicate in 96-well half-area plates (Corning). To start the reaction, 10 μL of substrate [3H] cGMP (PerkinElmer) for PDE1A, 2A3, 5A1, 6AB, 9A2, and 11A4 or [3H] cAMP (PerkinElmer) for PDE3A, 4D2, 7B, and 8A1 was added for a final assay volume of 40 μL. After 60 min incubation at room temperature, yttrium SPA beads containing zinc sulphate were added (20 μL at 6 mg/mL) to terminate the PDE reaction. After being settled for 60 min., assay plates were counted in a scintillation counter (PerkinElmer) to allow calculation of inhibition rate. IC50 values were calculated on the basis of 0% control wells with DMSO and 100% control wells without enzyme.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 453.42, ALogP 3.69, HBA 7, HBD 0, PSA 65.18, QED 0.46
Compound (SMILES): CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIKey: AHRMUGFBTQOUNO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.42, ALogP 3.22, HBA 5, HBD 2, PSA 83.86, QED 0.84
Compound (SMILES): CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIKey: FXVJITQJGQEANW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.42, ALogP 3.22, HBA 5, HBD 2, PSA 83.86, QED 0.84
Compound (SMILES): CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: ZDXVBHMGBXHWOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 292.39, ALogP 3.39, HBA 4, HBD 1, PSA 63.63, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1
InChIKey: BEYGOLPVUQKUTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.97, QED 0.94
Compound (SMILES): CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: GGFQOAKBKNUHNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 264.33, ALogP 2.75, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: JBCUFKPVMAMCAR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 355.45, ALogP 3.81, HBA 5, HBD 1, PSA 76.52, QED 0.77
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1
InChIKey: SFBOKXSMKXLXQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.47, ALogP 3.82, HBA 6, HBD 1, PSA 85.75, QED 0.72
Compound (SMILES): CC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: TVFLMALGICYVSV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.4, ALogP 3.78, HBA 4, HBD 1, PSA 63.63, QED 0.8
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(C)C(N)=N3)c2)c1
InChIKey: JGYNJPZQUBJSBG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.43, ALogP 3.79, HBA 5, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: PXUUVOWXCHBBOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.39, ALogP 3.92, HBA 4, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: UMLMJLPXSRDUHS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.42, ALogP 3.19, HBA 6, HBD 1, PSA 85.75, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: PHOHQSLNKFJNQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.43, ALogP 3.79, HBA 5, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: GWWAWENWSRQRAM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.44, ALogP 3.49, HBA 6, HBD 1, PSA 85.75, QED 0.76
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1
InChIKey: KQOKXSWNRISXBF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.53, ALogP 4.78, HBA 5, HBD 1, PSA 72.86, QED 0.62
Compound (SMILES): CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: JZSBGJKGAXFRFW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.42, ALogP 3.37, HBA 5, HBD 1, PSA 76.52, QED 0.79