lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3nccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: MRBNIDFDWVVALT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 4.25, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C#N)c(=O)n(C)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: XBMDFRQPTGJXHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 0, PSA 58.26, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: LWBPSUPIGJIVLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: XNIDSAVZEZPOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
InChIKey: YKVBFMDDXCMYHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C#N)c(O)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZTQCPIWXDZFSQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.07, HBA 5, HBD 1, PSA 69.38, QED 0.77
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
InChIKey: VDDATJOZLCYXHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: VWGBBXVMMXEXDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): CC(C)CC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JOBWZAZPEXBIRY-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.69, ALogP 5.01, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: BYUKTAQHJNHXHR-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.66, ALogP 4.13, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: QLFBFCBHDXZPCH-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 3.99, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(OC)cc(OC)c1
InChIKey: ZOLIXHZXGYRLRD-SVBPBHIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1
InChIKey: AGHGHSOXOUVQAR-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(OC)c1
InChIKey: AIIVJWPNAGOUTQ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.71, ALogP 4.48, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: YDKLCNFSHIKRGH-PUPDPRJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.87, ALogP 6.5, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1
InChIKey: MTDMSLZNTQIYMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1
InChIKey: TUAFZSSIIGCNLJ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.71, ALogP 4.78, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ACQFJOUAOBBERM-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.62, ALogP 2.91, HBA 4, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: GBIIFFGTDHZPKQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PBSZXFLOLBJNJU-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.68, ALogP 6.51, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIKey: YQOZVTTXHRJKIJ-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.66, ALogP 4.54, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-CCDWMCETSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: WPYGUNRJBLECEX-BNQVLYEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.7, ALogP 4.94, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: WVXLEOMFKMBING-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SWOZAFWHDLVMNG-WOZUAGRISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MCXSTXQHXWQOIL-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.7, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): CC(C)CC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JOBWZAZPEXBIRY-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.69, ALogP 5.01, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: BYUKTAQHJNHXHR-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.66, ALogP 4.13, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: QLFBFCBHDXZPCH-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 3.99, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(OC)cc(OC)c1
InChIKey: ZOLIXHZXGYRLRD-SVBPBHIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1
InChIKey: AGHGHSOXOUVQAR-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(OC)c1
InChIKey: AIIVJWPNAGOUTQ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.71, ALogP 4.48, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: YDKLCNFSHIKRGH-PUPDPRJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.87, ALogP 6.5, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1
InChIKey: MTDMSLZNTQIYMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1
InChIKey: TUAFZSSIIGCNLJ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.71, ALogP 4.78, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ACQFJOUAOBBERM-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.62, ALogP 2.91, HBA 4, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: GBIIFFGTDHZPKQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PBSZXFLOLBJNJU-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.68, ALogP 6.51, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIKey: YQOZVTTXHRJKIJ-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.66, ALogP 4.54, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-CCDWMCETSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: WPYGUNRJBLECEX-BNQVLYEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.7, ALogP 4.94, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: WVXLEOMFKMBING-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SWOZAFWHDLVMNG-WOZUAGRISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MCXSTXQHXWQOIL-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.7, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): CC(C)CC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JOBWZAZPEXBIRY-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.69, ALogP 5.01, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: BYUKTAQHJNHXHR-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.66, ALogP 4.13, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: QLFBFCBHDXZPCH-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 3.99, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(OC)cc(OC)c1
InChIKey: ZOLIXHZXGYRLRD-SVBPBHIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1
InChIKey: AGHGHSOXOUVQAR-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(OC)c1
InChIKey: AIIVJWPNAGOUTQ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.71, ALogP 4.48, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: YDKLCNFSHIKRGH-PUPDPRJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.87, ALogP 6.5, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1
InChIKey: MTDMSLZNTQIYMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1
InChIKey: TUAFZSSIIGCNLJ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.71, ALogP 4.78, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ACQFJOUAOBBERM-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.62, ALogP 2.91, HBA 4, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: GBIIFFGTDHZPKQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PBSZXFLOLBJNJU-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.68, ALogP 6.51, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIKey: YQOZVTTXHRJKIJ-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.66, ALogP 4.54, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-CCDWMCETSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: WPYGUNRJBLECEX-BNQVLYEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.7, ALogP 4.94, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
InChIKey: WVXLEOMFKMBING-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SWOZAFWHDLVMNG-WOZUAGRISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 2.03, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MCXSTXQHXWQOIL-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.7, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: WYXNAATZTAAMKK-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.7, ALogP 4.44, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: QFIYDPSUTMHADW-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.65, ALogP 3.46, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1
InChIKey: YGWTVCKBAXWHCL-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 3.34, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: DLMNHZHQGVMRJB-JTSKRJEESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.59, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: MBWNTPBKEROIEA-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 491.62, ALogP 4.21, HBA 3, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: AXDACOWHUHNRMQ-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.68, ALogP 4.95, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)N(C)C)c2)cc1
InChIKey: MZDBKHKEYUDMAB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 474.44, ALogP 5.25, HBA 5, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1Cl)C2
InChIKey: SNPYJRUVKZQNQP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 575.11, ALogP 7.33, HBA 4, HBD 1, PSA 57.58, QED 0.23
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc3n2Cc2ccccc2N(C(=O)c2ccc(NC(=O)c4ccccc4-c4ccccc4)cc2Cl)C3)CC1
InChIKey: NWCUUOGWZUGPHL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 672.23, ALogP 7.44, HBA 5, HBD 1, PSA 77.89, QED 0.2
Compound (SMILES): CN1CCN(C(=O)c2ccc3n2Cc2ccccc2N(C(=O)c2ccc(NC(=O)c4ccccc4-c4ccccc4)cc2Cl)C3)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: NNNCWYSCDJPERM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 644.18, ALogP 6.66, HBA 5, HBD 1, PSA 77.89, QED 0.23
Compound (SMILES): CCCN1CCn2c(=O)[nH]c3cccc(c32)C1C
InChIKey: GDLLMLVTCNRHLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 245.33, ALogP 2.12, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3ccc(C(=O)O)n3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: DFOAYHSUDNEEHG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.03, ALogP 6.97, HBA 4, HBD 2, PSA 91.64, QED 0.24
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2Oc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: KTDYPXGSFDLKKK-ZJVPROEESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 812.7
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2C(=O)OC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: XSMMIVAWOLCVTJ-QFYZBPEKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 778.64