lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: KPTFXOABKWRVBF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]RAMHA from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.53, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccncc1-c1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIKey: GOBMQLOIUCACAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.52, ALogP 4.07, HBA 7, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: QVKRFRPFNMDNDV-KNVGNIICSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.41, ALogP -0.23, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: KCRNUZMQICHQKW-KNVGNIICSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 389.41, ALogP 0.07, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)C(O)O1
InChIKey: CYHOOSOSVKYWRO-DIMJTDRSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCCC2)C(O)O1
InChIKey: LOJXWZZKZBDWBG-DIMJTDRSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: HMMQETYZLNQVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1
InChIKey: YJOMLCNZKKWNEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 498.66, ALogP 4.78, HBA 5, HBD 3, PSA 76.29, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(Cl)cc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: RQMKNZHMAWCBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.36, ALogP 5.99, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIKey: PMZZWDLQGMUYFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.52, ALogP 4.7, HBA 7, HBD 1, PSA 95.95, QED 0.36
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O
InChIKey: XZHULJGVKUMOSZ-MHOKIMLGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 762.98
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N[C@@H](C)C(=O)O)c1=O
InChIKey: OQXBISVYPQPTJT-ALVCVPQSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 718.98
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: FRXZFZIGKFKFEX-OZKKROLDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N=C(N)N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: IMWUOEGBNSIZDY-MHDHIAOQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 631.9
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: WUOVBRPWEZTIPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): CCOC(=O)CC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC.N
InChIKey: XVHATUZEZROUEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 403.41, ALogP 0.73, HBA 8, HBD 2, PSA 145.3, QED 0.26
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)c1cc(I)ccc1N=[N+]=[N-]
InChIKey: QAAWZVVPVQTCBN-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.06, ALogP 3.02, HBA 3, HBD 0, PSA 75.06, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-QKKBWIMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): Nc1nc(O)c2nc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LMPIPZMUJJNMSV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.46, ALogP 0.8, HBA 10, HBD 6, PSA 213.54, QED 0.22
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1
InChIKey: PJFPFNLJMAFULO-BHGWPJFGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.4, ALogP 4.3, HBA 10, HBD 3, PSA 151.56, QED 0.24
Compound (SMILES): O=C(O)CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-SZNDQCEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)/C=C/C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-FITGOJDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: JGORQZKQHPVGIP-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.12, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): O=C1CCc2cc(Br)c(cc2Br)Oc2cc(cc(Br)c2O)CCN1
InChIKey: FZPRZWMNCDTIIJ-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.01, ALogP 5.08, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C1CCc2ccc(cc2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: ZDPNXGGQOSNLLU-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.22, ALogP 3.55, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1
InChIKey: YSIUWJZMRIHHCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.46, ALogP 2.58, HBA 6, HBD 2, PSA 129.28, QED 0.68
Compound (SMILES): COC(=O)/C=C/C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-JZENEWMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): O=C1CCc2ccc(c(I)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: BSGKEDZPZSXTTA-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 488.12, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: SXUIRPYMJKUCAW-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.3, ALogP 2.97, HBA 6, HBD 3, PSA 130.8, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=Nc3ccc(O)cc3)NC2=O)cc1
InChIKey: JWEILOGFOMOOHH-WJDWOHSUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.42, ALogP 3.35, HBA 5, HBD 2, PSA 64.93, QED 0.84
Compound (SMILES): CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1
InChIKey: CKWRBIRUEPSFAA-PKEPYMRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.53, ALogP 4.78, HBA 5, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2
InChIKey: GGXMZDGJOAHEGN-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.32, ALogP 2.64, HBA 5, HBD 4, PSA 113.68, QED 0.46
Compound (SMILES): [N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2
InChIKey: YQWNAKYARKZIHD-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.32, ALogP 4, HBA 5, HBD 3, PSA 136.42, QED 0.33
Compound (SMILES): C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O
InChIKey: GNMWOXVKJGEQCU-OUYOUGTCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.44, ALogP 3.72, HBA 6, HBD 2, PSA 99.43, QED 0.74
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1
InChIKey: HTOXGXWFSVQOMS-NRFANRHFSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.34, ALogP 7.34, HBA 6, HBD 4, PSA 165.52, QED 0.06
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2cc(Br)c(cc2Br)CCC(=O)N1
InChIKey: OMEJJKYJJHNACL-FQEVSTJZSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 933.23, ALogP 8.1, HBA 6, HBD 4, PSA 165.52, QED 0.06
Compound (SMILES): COC(=O)CCC[C@@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): COC(=O)CCC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COC(=O)CCC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-YJYMSZOUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): O=C1CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: QXKBFCFPQCDZHM-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.22, ALogP 3.46, HBA 5, HBD 2, PSA 101.7, QED 0.56
Compound (SMILES): Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2
InChIKey: FRZBSKDYTIMNOE-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.24, ALogP 3.13, HBA 4, HBD 3, PSA 84.58, QED 0.62
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-DJJJIMSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): COC(=O)CCC[C@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-RPWUZVMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: UXXAEQAYQWEARL-ATXSJROWSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1019.13
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: DCGIGTCUEYOURR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COc1cc(Cl)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC
InChIKey: OQLMEWQXUAYOHO-PAFNDRTPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 432.89, ALogP 4.29, HBA 6, HBD 1, PSA 88.43, QED 0.71
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-QKKBWIMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): O=C(O)CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-SZNDQCEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)/C=C/C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-FITGOJDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): COC(=O)/C=C/C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-JZENEWMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): COC(=O)CCC[C@@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): COC(=O)CCC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COC(=O)CCC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-YJYMSZOUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-DJJJIMSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): COC(=O)CCC[C@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-RPWUZVMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: DCGIGTCUEYOURR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-QKKBWIMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): O=C(O)CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-SZNDQCEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)/C=C/C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-FITGOJDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): COC(=O)/C=C/C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-JZENEWMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): COC(=O)CCC[C@@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44