lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: VVHUWYGKZMJRGQ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.55, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: DBTAFVWECVTPIH-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.55, ALogP 3.9, HBA 4, HBD 2, PSA 90.87, QED 0.57
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: PPAVFGFEUHBOOI-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.53, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: BLJCHCQOTFBOAT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.58, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.65
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: YVQGJQPDTQFQQT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCCC1
InChIKey: ADNVRQBIELTLTL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cccs3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IAGWDWIHBNPLAW-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.62, ALogP 3.88, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUAQUNTYWPZJMU-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.64, ALogP 4.2, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: OOEUBHQWKQXOAB-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.58, ALogP 4.1, HBA 4, HBD 2, PSA 90.87, QED 0.47
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: TYRNAGDUEHYUJW-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 516.55, ALogP 3.71, HBA 4, HBD 2, PSA 90.87, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XLPQYPXPTMEQNC-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YOQLKBGBIOAQRL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: PPYFVEDKELWYPU-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.61, ALogP 4.83, HBA 4, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)c2ccccc2-c2ccccc21
InChIKey: XBYFUOTUGGJJPQ-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.59, ALogP 4.35, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XCQZOSJEXBZVBN-YADHBBJMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 530.55, ALogP 3.22, HBA 5, HBD 3, PSA 111.1, QED 0.39
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: AZBQJEQJQPTVRH-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.52, ALogP 2.75, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YCIRGESZBXDDDZ-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)CC(F)(F)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YQYANUNHKQWXMY-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.53, ALogP 4.41, HBA 3, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-JWQCQUIFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): C=C(Cl)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: FFJHGSVQZVEPST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.3, ALogP 4.09, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: BKEJZGUHRMPHFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.84, ALogP 3.36, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PLCUFCIVSDOHPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.87, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AIVPFDDXUIQFAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C=C(C)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: DJZXYCWDSWBPFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.88, ALogP 3.91, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: ZWTXLFQWYYTSCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.9, ALogP 3.99, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC(C)(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: FWGSEKBVXZXUET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: RFYJQDARMQPLBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CCCCC2)c2cc(Cl)ccc2CO)cc1
InChIKey: ZUVKOTROYDETSO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.96, ALogP 4.92, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)CC(C)(C)C)cc1
InChIKey: LVTFUIQRTNZOGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.98, ALogP 5.16, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)C2CCCCC2)cc1
InChIKey: OHUNPIUVKQUKEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.99, ALogP 5.3, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CCC(CC)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AYAXCBOADSEVRW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccccc1
InChIKey: UPDUYUXEJPRPQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.9, ALogP 4.22, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(CC)cc1
InChIKey: IDTLQKORIRXNPU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.95, ALogP 4.78, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: HDKIHBKIKZJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.98, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1cccc(C)c1
InChIKey: JSUIRVYWNCMFRL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(F)cc1
InChIKey: OXDRUSUGTYNQAM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.89, ALogP 4.36, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: FIBNDASOWKUFPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.79, ALogP 4.98, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZSIJLACSNPTDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.9, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: JVTBVFIJWURDDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.91, ALogP 4.09, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GFFWDASSKNDNQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.92, ALogP 4.22, HBA 4, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KYSMQITZYFWIGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: SSAGACZMJCYUGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZQYXEYYRAMWFDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.23, ALogP 6.18, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AEHTZESQBYHSRV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.26, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FBUMZIOJTRMPJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.32, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)CC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JMFPNAQZNGBMQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.37, ALogP 5.12, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(CCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HUHQKIHUHFDTTD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.31, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CC(CCCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IJJGIPBZVZVSCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.33, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WZELMIGAHJXWFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.33, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C1CCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OCVSOISGGAYYKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.35, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(C1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QFAZGRCQNSLFAZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.38, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(C1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUYIHEGPYVNQBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.41, ALogP 5.65, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGUUKVAZOCMGFC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.81, ALogP 6.1, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CC(Cc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RAFYYZKZNFJMJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.39, ALogP 5.31, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(c1ccc2ccccc2c1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICXUQBGVABCBTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.42, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): C/C=C/C(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: COYSKMOPPDEVFR-ONEGZZNKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): C=CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: INNCORFAGBQIBY-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): C[C@H](CCc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FRHYYMZXUMYAEY-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.41, ALogP 5.7, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKWFVZWLUGNVAC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.37, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: XFEZKJCBFNSFOG-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3284 nM (pChEMBL 5.480000019073486)
Descriptors: MW 578.91, ALogP 7.77, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccccc1Cl)S2
InChIKey: DLLHBSCJYVRSNB-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 613.35, ALogP 7.99, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: KFCZKCFNGBMACQ-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.91, ALogP 7.77, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccc(Cl)cc1)S2
InChIKey: MMKYUZDIEUBNFS-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 613.35, ALogP 7.99, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: UDZCVHOUMWMGBP-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 589.46, ALogP 7.03, HBA 9, HBD 1, PSA 115.31, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)S2
InChIKey: AADNAGOZXXREIF-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 623.91, ALogP 7.25, HBA 9, HBD 1, PSA 115.31, QED 0.1
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: CRNLIDJMKWFHLG-MSXFZWOLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 606.54, ALogP 8.48, HBA 7, HBD 1, PSA 72.17, QED 0.2
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: KHBUBILTILJRKY-KSEXSDGBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2486 nM (pChEMBL 5.599999904632568)
Descriptors: MW 640.98, ALogP 8.7, HBA 7, HBD 1, PSA 72.17, QED 0.15
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: WPGMIZMIKIKBCY-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2464 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.98, ALogP 9.13, HBA 7, HBD 1, PSA 72.17, QED 0.19
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2Cl)S3)s1
InChIKey: LZZHYKIONUDZDT-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 675.43, ALogP 9.35, HBA 7, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: BGSIGDITUQDHKZ-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.98, ALogP 9.13, HBA 7, HBD 1, PSA 72.17, QED 0.19
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2)S3)s1
InChIKey: WYVSUBKAMKEZEI-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 675.43, ALogP 9.35, HBA 7, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: DKARSVCQWLXQEX-MYKKPKGFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 651.53, ALogP 8.39, HBA 9, HBD 1, PSA 115.31, QED 0.11
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1
InChIKey: QXJGNDDYFCSGJE-RMORIDSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 685.98, ALogP 8.6, HBA 9, HBD 1, PSA 115.31, QED 0.08
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-LJAQVGFWSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCc2ccccc21
InChIKey: LFTGCGDWACHEGE-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.59, ALogP 3.96, HBA 3, HBD 2, PSA 84.99, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCCN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: LWPQGRUYRXAUBV-OAQYLSRUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.56, ALogP 3, HBA 3, HBD 2, PSA 84.99, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MAQZXNCFGWOTSM-XMMPIXPASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.59, ALogP 3.79, HBA 3, HBD 2, PSA 84.99, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MAQZXNCFGWOTSM-DEOSSOPVSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.59, ALogP 3.79, HBA 3, HBD 2, PSA 84.99, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCCC1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCC[C@H]1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-SVBPBHIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCC[C@@H]1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-KAYWLYCHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: PORPTQSGGWNOJX-KAYWLYCHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.66, ALogP 4.74, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-HOFKKMOUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 5828 nM (pChEMBL 5.230000019073486)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-YIXXDRMTSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: CLPPWVGSNJNGGK-XNMGPUDCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: GKEYVYYYUKUCAC-LEAFIULHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 529.69, ALogP 4.44, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: ANPOMVNSKAJOBS-AOYPEHQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TUXVCNZWFXHVRY-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YOTPJQUOGGWKAG-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCC2)n1
InChIKey: FYCNJRZAIAGPQL-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.35, ALogP 4.83, HBA 3, HBD 1, PSA 37.81, QED 0.88
Compound (SMILES): Cc1ncc(-c2ccc(OC(F)(F)F)cc2)c(NC2CCCC2)n1
InChIKey: OQDZWAYNASVLBM-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.35, ALogP 4.71, HBA 4, HBD 1, PSA 47.04, QED 0.88
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCC2)n1
InChIKey: BXBAGJARKQJJPT-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.37, ALogP 5.22, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2C3CC4CC(C3)CC2C4)n1
InChIKey: GTKZRIOQZSEFIU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.45, ALogP 5.71, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: UPYWSHBFDZRRIP-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ADHZHPOKTRHZGT-HACGYAERSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.38, ALogP 5.07, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIKey: SJNRBFZSVFFMJR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.4, ALogP 5.61, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): N#Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: VHEGQJYQLWYTFI-PVXIVEMSSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.37, ALogP 4.63, HBA 4, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): COc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: SLOMAKGWPDOURV-PVXIVEMSSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 363.38, ALogP 4.77, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ZBNLMFAQTBUYQQ-HACGYAERSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 376.43, ALogP 4.83, HBA 4, HBD 1, PSA 41.05, QED 0.83
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): CCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: ISYBSPODGQIOTR-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.66
Compound (SMILES): CCCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GUJPHYMIQHZGDO-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.57, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.61
Compound (SMILES): CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: WJWXNUKTBZWHEM-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.52, ALogP 2.64, HBA 4, HBD 2, PSA 90.87, QED 0.69
Compound (SMILES): CCCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: NUDLRTRFTPFSAY-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 3.03, HBA 4, HBD 2, PSA 90.87, QED 0.51
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: VVHUWYGKZMJRGQ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.55, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: DBTAFVWECVTPIH-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.55, ALogP 3.9, HBA 4, HBD 2, PSA 90.87, QED 0.57
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: PPAVFGFEUHBOOI-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.53, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.73