lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cnn(C)c1
InChIKey: IEEJRYYRLGNFPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2c[n+]([O-])ccc2-c2n[nH]cc2C1C1CC1
InChIKey: VGXKDVILUDFEGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.42, ALogP 3.39, HBA 4, HBD 1, PSA 93, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C(C)c1c[nH]nc1-2
InChIKey: LBVVYWGDDDAFQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.86, ALogP 4.01, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cscn3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: XXTPLLFHAQMCTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.54, ALogP 5.88, HBA 5, HBD 1, PSA 78.95, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(N3CCOCC3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: YAEBTEGCKUXQCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.53, ALogP 4.59, HBA 5, HBD 1, PSA 78.53, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: ZWYBSWYYUMKRPV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.89, ALogP 4.73, HBA 4, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VONONKABRHIFEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 428.87, ALogP 4.12, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LHKNBHBTVDFUOR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.96, ALogP 5.58, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(O)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWOBGHMKQHIENT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 375.84, ALogP 3.71, HBA 4, HBD 2, PSA 86.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cncnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: FXIRUAYLOHCEDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.5, ALogP 5.21, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: UMBZJEXDLIRVGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 545.32, ALogP 5.36, HBA 3, HBD 1, PSA 66.06, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(Cl)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: GVVYZJLUZCRFEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.87, ALogP 5.41, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: VEHFINFYUNHULM-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: IWSPIYBYHBQJGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.43, ALogP 3.6, HBA 4, HBD 2, PSA 92.08, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: LSUGDVXHXZWRSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.41, ALogP 3.92, HBA 5, HBD 1, PSA 109.2, QED 0.5
Compound (SMILES): CC1c2c[nH]nc2-c2cc(Cl)sc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JSAGQJSPFXXMGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.86, ALogP 5.08, HBA 4, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: MVFYGFLALFZAHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 444.44, ALogP 4.63, HBA 4, HBD 1, PSA 89.85, QED 0.64
Compound (SMILES): Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: SFJIFYRXCCUSGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.47, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC1c2c[nH]nc2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJVDMVJJFLMMOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.8, ALogP 2.52, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: XJPBEJFYDYEHBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 477.46, ALogP 4.54, HBA 5, HBD 1, PSA 92.36, QED 0.56
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HTTOXZJKANWEOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 446.92, ALogP 4.06, HBA 5, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ncccc2-c2n[nH]cc2C1C1CC1
InChIKey: DCRNJLSTBCJOLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1OCCN1c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: NOKLTRPLNPRQBN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.49, ALogP 4.71, HBA 5, HBD 1, PSA 95.6, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cccnc2-c2n[nH]cc2C1C1CC1
InChIKey: YPKQTUNVSPGFJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC1c2c[nH]nc2-c2ccncc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IFSWJYDDFODZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.83, ALogP 3.4, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: JPVHYVFLHXZEDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 485.49, ALogP 4.94, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](n2cnc(NC(=O)Cc3cccc4ccccc34)c2)C1
InChIKey: OEPMKSHSBUZDIB-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.06, HBA 4, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccnc3)C2)cn1
InChIKey: KAMWROHYXYCDLF-OYRHEFFESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 3.75, HBA 5, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccccn3)C2)cn1
InChIKey: NPXTWLXCVUMFMN-BGYRXZFFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.49, ALogP 3.75, HBA 5, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccc(Cl)n3)C2)cn1
InChIKey: HQUWRDCCNSLORW-KDURUIRLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.94, ALogP 4.4, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 expressed in CHO cells after 2 hrs by whole cell assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CCC(=O)CCCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HECBRMPKGMWNPZ-ZHBFVTLJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.77, ALogP 2.61, HBA 6, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CCC(=O)CCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTKIVEVHKYCBPT-IYNDAXALSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.74, ALogP 2.22, HBA 6, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VSHFAZBXGXHGQO-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: BLVLSEPOIOLKDB-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.68, ALogP 2.15, HBA 5, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N(CC(F)(F)F)C3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: JTHRYJJUORFXHX-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 767.61, ALogP 4.87, HBA 8, HBD 3, PSA 172.8, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZVYKWIXTSCOLQS-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 671.56, ALogP 3.16, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ROXYEKDRUFPSTJ-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 689.55, ALogP 3.11, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: WPFUDMYSAIKMKF-YNJKOYDBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 707.54, ALogP 3.41, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MZPKCSOECXTYLC-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 685.59, ALogP 3.55, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: CPBOFXSFJQORHL-IOHLROGTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 703.58, ALogP 3.5, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: CPBOFXSFJQORHL-DRTLDKAOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 703.58, ALogP 3.5, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: KHZVLOYNGSJKBU-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 721.57, ALogP 3.8, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: BRPCXPCQFDLQMG-UNSGDTRISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 717.61, ALogP 3.89, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: TXGCBKLXHVSCNM-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 717.61, ALogP 3.89, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: FZMHKLISSNPJKF-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-LQMNMMRTSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N(CC(F)(F)F)C3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: JTHRYJJUORFXHX-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA4 in human whole blood
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 767.61, ALogP 4.87, HBA 8, HBD 3, PSA 172.8, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA4 in human whole blood
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YPXXHURYIWPWFC-MKKRQWMVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 643.83, ALogP 4.27, HBA 5, HBD 5, PSA 149.26, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: ADVAWAGNRHNMPQ-ABYARXGNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.79, ALogP 2.8, HBA 6, HBD 7, PSA 181.52, QED 0.09
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: AEAYDNFPSLYSOA-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 699.62, ALogP 3.94, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing activating Mn2+ by competitive binding assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: UQIBYWVWCZGXRK-FUTPGTCUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 566.7, ALogP 2.83, HBA 5, HBD 5, PSA 153.7, QED 0.28
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1
InChIKey: LUBMYQCZSBEKRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=S(=O)(c1cccs1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VILRXGUHYYSGJD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.44, ALogP 4.08, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(C)C1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PSLQVFULRNRPCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.89, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: OOIZPRZUUPEOSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 385.88, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C(F)(F)F
InChIKey: UFNKMQYZJQULQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 413.81, ALogP 4.54, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HMNZAMWLAKXYLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC1c2c[nH]nc2-c2c(F)cccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNBUTAKAWZSYIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: YEPOEURJNMOUOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.43, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: MAZVAJBBINZFPI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 369.42, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: SHSQQWJYNQVTHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: MCOGETVHCTZXCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 376.44, ALogP 3.61, HBA 4, HBD 1, PSA 89.85, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: CEOHFPLVFGSEBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1cccnc1
InChIKey: DXSPCWDZOUYQGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccccn1
InChIKey: PAMCYXJQXDMHTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cn1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VQXVSGJBJIFAFR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.85, ALogP 3.92, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: PAYDYCBYWDPAKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 435.43, ALogP 4.48, HBA 4, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LAOBPIQWYIFGDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.84, ALogP 4, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CCC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJQPRNCOTYTPSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 373.87, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: YXESTJAWJQYHFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 453.42, ALogP 4.77, HBA 4, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cnn(C)c1
InChIKey: IEEJRYYRLGNFPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2c[n+]([O-])ccc2-c2n[nH]cc2C1C1CC1
InChIKey: VGXKDVILUDFEGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.42, ALogP 3.39, HBA 4, HBD 1, PSA 93, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C(C)c1c[nH]nc1-2
InChIKey: LBVVYWGDDDAFQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.86, ALogP 4.01, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cscn3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: XXTPLLFHAQMCTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.54, ALogP 5.88, HBA 5, HBD 1, PSA 78.95, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(N3CCOCC3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: YAEBTEGCKUXQCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.53, ALogP 4.59, HBA 5, HBD 1, PSA 78.53, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: ZWYBSWYYUMKRPV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.89, ALogP 4.73, HBA 4, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VONONKABRHIFEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 428.87, ALogP 4.12, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LHKNBHBTVDFUOR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.96, ALogP 5.58, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(O)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWOBGHMKQHIENT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 375.84, ALogP 3.71, HBA 4, HBD 2, PSA 86.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cncnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: FXIRUAYLOHCEDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.5, ALogP 5.21, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: UMBZJEXDLIRVGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 545.32, ALogP 5.36, HBA 3, HBD 1, PSA 66.06, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(Cl)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: GVVYZJLUZCRFEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.87, ALogP 5.41, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: VEHFINFYUNHULM-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: IWSPIYBYHBQJGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.43, ALogP 3.6, HBA 4, HBD 2, PSA 92.08, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: LSUGDVXHXZWRSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.41, ALogP 3.92, HBA 5, HBD 1, PSA 109.2, QED 0.5
Compound (SMILES): CC1c2c[nH]nc2-c2cc(Cl)sc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JSAGQJSPFXXMGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.86, ALogP 5.08, HBA 4, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: MVFYGFLALFZAHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 444.44, ALogP 4.63, HBA 4, HBD 1, PSA 89.85, QED 0.64
Compound (SMILES): Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: SFJIFYRXCCUSGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.47, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC1c2c[nH]nc2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJVDMVJJFLMMOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.8, ALogP 2.52, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: XJPBEJFYDYEHBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 477.46, ALogP 4.54, HBA 5, HBD 1, PSA 92.36, QED 0.56
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HTTOXZJKANWEOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 446.92, ALogP 4.06, HBA 5, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ncccc2-c2n[nH]cc2C1C1CC1
InChIKey: DCRNJLSTBCJOLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1OCCN1c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: NOKLTRPLNPRQBN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.49, ALogP 4.71, HBA 5, HBD 1, PSA 95.6, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cccnc2-c2n[nH]cc2C1C1CC1
InChIKey: YPKQTUNVSPGFJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC1c2c[nH]nc2-c2ccncc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IFSWJYDDFODZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.83, ALogP 3.4, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: JPVHYVFLHXZEDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 485.49, ALogP 4.94, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1
InChIKey: LUBMYQCZSBEKRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=S(=O)(c1cccs1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VILRXGUHYYSGJD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.44, ALogP 4.08, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(C)C1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PSLQVFULRNRPCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.89, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: OOIZPRZUUPEOSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 385.88, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.73