lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: JPWWZYLEZHPUGI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.41, ALogP 3.8, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccc(F)cc2s1
InChIKey: UOXXMPTZGKDCGX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 341.37, ALogP 3.63, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): N#Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: YYLNAQZDSMUFDW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.39, ALogP 3.37, HBA 5, HBD 3, PSA 106.49, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: MCIMIXODSSBKDL-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.47, ALogP 2.9, HBA 6, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3ccc(-c4ccccn4)s3)sc2c1
InChIKey: QKCXFBXHOIPWFS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 444.56, ALogP 4.15, HBA 7, HBD 2, PSA 101.05, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccnc3)sc2c1
InChIKey: FWDBQASAYPFFOM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.05, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccs3)sc2c1
InChIKey: SOBWOUGEQIBIEL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCCc3cnc[nH]3)sc2c1
InChIKey: JBSXJNZIPDHTLI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 1.79, HBA 6, HBD 3, PSA 116.84, QED 0.64
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1
InChIKey: YRZJPNJCSYHHQX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 375.46, ALogP 4.52, HBA 4, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1nc(-c2ccccc2)cs1
InChIKey: VVVIVRROAZHDAR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 375.46, ALogP 4.52, HBA 4, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1
InChIKey: JLECXGJGBGFQLF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 407.52, ALogP 5.01, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)s2)cc1
InChIKey: ZTNDIUYXUCXBDY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.55, ALogP 4.11, HBA 6, HBD 4, PSA 125.79, QED 0.34
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)O)cc2)s1
InChIKey: BZPZQNPVPBQURJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 451.53, ALogP 4.7, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: ISAYNGLSLJAWMI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.4, ALogP 5.71, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CSc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: CMTGTUPQRGVTHE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.73, ALogP 4.19, HBA 8, HBD 0, PSA 63.37, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1
InChIKey: IWORMWOSTFKLJS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 3.49, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccncc2)n1
InChIKey: DPFVGQNGSOMJSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.36, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COC(=O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: PPSLREGORUQEEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.4, ALogP 3.5, HBA 6, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): O=C(O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: BZELZYNRRZHOOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.41, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: YROUADHZQZZZOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.5, ALogP 4.2, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1-c1csc(-c2ccncc2)n1
InChIKey: JOKSIWLEZWYCLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.35, ALogP 3.85, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1-c1csc(-c2ccncc2)n1
InChIKey: NYCKILAUMKSIPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.81, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2cc1-c1csc(-c2ccncc2)n1
InChIKey: PNYMCFQCHXFMCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.36, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1
InChIKey: BNVJXUKXMSVXHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 447.56, ALogP 3.74, HBA 6, HBD 1, PSA 82.19, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(-c4csc(-c5ccncc5)n4)c(=O)[nH]c3c2)CC1
InChIKey: GFPPBUZAOLMYKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.52, ALogP 3.1, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): O=C(c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1)N1CCCCC1
InChIKey: XQVRYCHBRUAEMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.51, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1csc(-c2ccncc2)n1
InChIKey: CVMAHPSTCONZBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.36, ALogP 3.42, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2c(-c2ccccc2)c1-c1csc(-c2ccncc2)n1
InChIKey: ZINPRHUOIGOZQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.46, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccccc12
InChIKey: HEAJXQJJYJLZEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.39, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccccc12
InChIKey: ONPNTUDUPZVQGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.38, ALogP 3.3, HBA 5, HBD 2, PSA 84.66, QED 0.59
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccc(Cl)cc12
InChIKey: HUHQPIYUPMEDGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.82, ALogP 3.95, HBA 5, HBD 2, PSA 84.66, QED 0.57
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccc(N3CCCCC3)cc12
InChIKey: ZSDNXKRZKUHCBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.51, ALogP 4.29, HBA 6, HBD 2, PSA 87.9, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]c(=O)c(-c4csc(-c5ccncc5)n4)c(N)c3c2)CC1
InChIKey: SIDJEVKSQLUEOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.53, ALogP 3.05, HBA 7, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccccc2)n1
InChIKey: OANBFUCSFFQVAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.37, ALogP 4.32, HBA 3, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccsc2)n1
InChIKey: NWOJZWHRHFCZST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.4, ALogP 4.38, HBA 4, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2cccnc2)n1
InChIKey: FSEJNURQBJZNAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.36, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccccc2Cl)n1
InChIKey: YKDQZXUSCAQXEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2cccc(Cl)c2)n1
InChIKey: JDVSCCPZTVOURL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(Cl)cc2)n1
InChIKey: YUQGULJDOSMJFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): Nc1ccc(-c2nc(-c3cc4ccccc4[nH]c3=O)cs2)cc1
InChIKey: TTYXOSBLVBJYMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.39, ALogP 3.9, HBA 4, HBD 2, PSA 71.77, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(O)cc2)n1
InChIKey: PTAPBELLLOUDLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.37, ALogP 4.02, HBA 4, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3cc4ccccc4[nH]c3=O)cs2)cc1
InChIKey: PQRYISMMBVHKKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 4.33, HBA 4, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc(S)n2N)s1
InChIKey: HONCRTYDCHPQOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.36, ALogP 1.28, HBA 7, HBD 3, PSA 85.83, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc(S)n1N
InChIKey: CQZDWCOZFXQUFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 303.8, ALogP 1.49, HBA 7, HBD 3, PSA 85.83, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: IBBLSZHHKAUMBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.38, ALogP 1.45, HBA 7, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccccc2)n1
InChIKey: DENJPOISBSHUGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.47, ALogP 3.63, HBA 5, HBD 1, PSA 79.89, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccccn2)n1
InChIKey: OHPFNMNHNRGIBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 3.02, HBA 6, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1NC(=O)CS2
InChIKey: NSCYRWPACRPZKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.82, ALogP 1.67, HBA 7, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2cccs2)n1
InChIKey: MCZGHPQYRSSJLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.5, ALogP 3.69, HBA 6, HBD 1, PSA 79.89, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ULYHZZIABNHYBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.91, ALogP 4.28, HBA 5, HBD 1, PSA 79.89, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(C)CS3)s1
InChIKey: VLNGIZLQKLAYHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.4, ALogP 2.6, HBA 7, HBD 1, PSA 72.17, QED 0.93
Compound (SMILES): CS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIKey: XMXPIQYFFZLPFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.4, ALogP 2.2, HBA 5, HBD 1, PSA 79.89, QED 0.8
Compound (SMILES): CC(C)(C)S(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIKey: MDBILLYJMIJRSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.48, ALogP 3.36, HBA 5, HBD 1, PSA 79.89, QED 0.77
Compound (SMILES): CC1=Nn2c(nnc2-c2sc(NC(=O)CCl)cc2C)SC1
InChIKey: ZGUKJPFTXCBWEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.85, ALogP 2.82, HBA 7, HBD 1, PSA 72.17, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: FEUVVQAFOCJYBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.57, ALogP 5.45, HBA 7, HBD 2, PSA 71.84, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1NC(c1ccccc1)=C(c1ccccc1)S2
InChIKey: CIBYULXUPNERCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.02, ALogP 5.67, HBA 7, HBD 2, PSA 71.84, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: LNGGMJFRIWMXLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.47, ALogP 3.56, HBA 9, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(C[S+]([O-])c2ccccc2)n1
InChIKey: UQSJZZMWPULVAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.47, ALogP 3.96, HBA 4, HBD 1, PSA 68.81, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1Nc1nc3ccccc3nc1S2
InChIKey: XGWCLSYLELRSQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.92, ALogP 3.78, HBA 9, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: BJXHVODJTFZZRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 311.42, ALogP 2.84, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(=S)[nH]n12
InChIKey: WSFCFQPFYRDSIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.86, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1
InChIKey: VSFIYAYRTKMILQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.49, ALogP 3, HBA 7, HBD 2, PSA 86.28, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: GPSDJCPWZFYLRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.45, ALogP 3.85, HBA 7, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(-c3ccccc3)nn12
InChIKey: UEFVCKVWJQJSDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.89, ALogP 4.07, HBA 7, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: FRLPUUILIGCJSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.45, ALogP 3.76, HBA 9, HBD 1, PSA 115.32, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(-c3cccc([N+](=O)[O-])c3)nn12
InChIKey: RXGOWNXDRJHZDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.89, ALogP 3.98, HBA 9, HBD 1, PSA 115.32, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc(S)n2N)s1
InChIKey: JLKHGQLTVZHANW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.43, ALogP 2.63, HBA 7, HBD 3, PSA 85.83, QED 0.51
Compound (SMILES): Nn1c(S)nnc1-c1sc(NC(=O)CCl)cc1-c1ccccc1
InChIKey: QZTJCAGUOSLOOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.87, ALogP 2.85, HBA 7, HBD 3, PSA 85.83, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: KLEHZMSJCLNMTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.45, ALogP 2.81, HBA 7, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: KIJRIJFRVAOZCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.89, ALogP 3.03, HBA 7, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(C)CS3)s1
InChIKey: FMEOMSYWMHIHTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.48, ALogP 3.96, HBA 7, HBD 1, PSA 72.17, QED 0.76
Compound (SMILES): CC1=Nn2c(nnc2-c2sc(NC(=O)CCl)cc2-c2ccccc2)SC1
InChIKey: BDGXXQSVGFGVOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.92, ALogP 4.18, HBA 7, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: RMEWJCSHDSUJKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.64, ALogP 6.81, HBA 7, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: MAIBFWJHQLEUMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.09, ALogP 7.03, HBA 7, HBD 2, PSA 71.84, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: VCEUNJCUQFBRBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.54, ALogP 4.92, HBA 9, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: MKNYSPZGSGBELV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.99, ALogP 5.13, HBA 9, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: CQXNVBMFPGFTDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.49, ALogP 4.2, HBA 7, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: BHPSRJVTGHXOJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 5896 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.93, ALogP 4.42, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: KMWYBWMCMDBJGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.52, ALogP 5.21, HBA 7, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: LDLLFYVEDBJIIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.96, ALogP 5.43, HBA 7, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: SJJOSGWHLXBKSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.52, ALogP 5.11, HBA 9, HBD 1, PSA 115.32, QED 0.29
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: LBPVERPKZZCMIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.96, ALogP 5.33, HBA 9, HBD 1, PSA 115.32, QED 0.19
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-YLGOGADGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-BQFCYCMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-RYRKJORJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: XSHZFWXNHJNUBT-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.64, ALogP 5.32, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: ZANJNSDVAJGSLB-LFABVHOISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-JXFKEZNVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COC(C)(C)CCCC(C)c1cnc(NC(=O)[C@H](C)NC(=O)CCc2cc(F)cc(F)c2)s1
InChIKey: MPXNYRBVXQWUHY-LYKKTTPLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.61, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: BTJLPORGNBDFMK-IGGKNEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.64, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-BSRYDQRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-XYJFISCASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-SOLBZPMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN)s1
InChIKey: XSSUNYOTSJFODB-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.44, ALogP 2.35, HBA 5, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NC)s1
InChIKey: DHQUNLBGYOSXPK-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.52, ALogP 3.48, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CNCC)s1
InChIKey: CFMOTHAWMAIEHH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.49, ALogP 3, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC)s1
InChIKey: KOUSVVALQNCETE-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.54, ALogP 3.87, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIKey: UCUDEDZIYPIDMZ-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.51, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: NZXZPEFWHYKCMH-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NC(C)C)s1
InChIKey: LBRVZRHWWSHEBP-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: IYODMMGZTGSKGN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.57, ALogP 4.34, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCCCNC(C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C
InChIKey: SSZBTLPIKPHKPX-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.6, ALogP 4.65, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)C)s1
InChIKey: UQQWKEALQOHHIX-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.57, ALogP 4.19, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)(C)C)s1
InChIKey: VUKOKFLOANDLIU-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)C)s1
InChIKey: DIAWNMMXXFCLKG-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)C)s1
InChIKey: ZZJSZMTWFYMNNJ-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.63, ALogP 4.89, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)s1
InChIKey: CMGLQXSBGCUAAB-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 480.63, ALogP 4.97, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)(C)C)s1
InChIKey: AUHIFWMBYZBSOK-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 494.65, ALogP 5.28, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N(C)C)s1
InChIKey: JEBOHMDITPRILC-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.54, ALogP 3.82, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIKey: ROTMTHJHXSDEQP-MRNPHLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.59, ALogP 4.74, HBA 5, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N[C@H](C(=O)OC)C(C)C)s1
InChIKey: RQLAKYBZGRKAMC-KNVJRODRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.61, ALogP 3.74, HBA 7, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: WOOMNCKEYUWJFD-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.6, ALogP 4.51, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCCC2)s1
InChIKey: LNWFRQFAJKYOTN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.56, ALogP 4.04, HBA 5, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN2CCOCC2)s1
InChIKey: ZVZKSTFCROUTRV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.53, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCOCC2)s1
InChIKey: BHMZKSMLPYGIEY-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 466.55, ALogP 3.28, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N2CCN(C)CC2)s1
InChIKey: YTOWKDLRTMAILU-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.62, ALogP 3.5, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)C)s1
InChIKey: VLJBYLPIUUYIMX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.48, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.71