lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1
InChIKey: DWJHXWVIKXENPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.7, ALogP 3.51, HBA 10, HBD 4, PSA 160, QED 0.14
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: RUELYCLIURLCMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.65, ALogP 2.15, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: WKMWVRQSEXHGRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.45, ALogP 1.36, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIKey: ZOEQGBNLXUEEQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: CZANBJDHIJIHIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.07, ALogP 2.44, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIKey: HREZNQKDYUBSEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.03, ALogP 1.07, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIKey: NHUPUIRYSOEJFS-LGJNPRDNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 569.07, ALogP 3.13, HBA 10, HBD 3, PSA 143.26, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: UPFXMAHIEBOWOE-DHRITJCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 534.63, ALogP 2.91, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIKey: ANVTUJNDAMJQMR-OCSSWDANSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.7, ALogP 4.2, HBA 10, HBD 3, PSA 143.26, QED 0.12
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: PDJLIOMKTCTSIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6985 nM (pChEMBL 5.159999847412109)
Descriptors: MW 537.06, ALogP 1.77, HBA 13, HBD 4, PSA 158.53, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2ccccc2)cs1
InChIKey: XEQCAUKBMMSVDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6537 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.61, ALogP 1.55, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: JKFKRUDRZJPJKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4653 nM (pChEMBL 5.329999923706055)
Descriptors: MW 564.68, ALogP 2.85, HBA 13, HBD 4, PSA 158.53, QED 0.12
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: QFOZCUBZLKKXMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4785 nM (pChEMBL 5.320000171661377)
Descriptors: MW 532.64, ALogP 1.48, HBA 14, HBD 5, PSA 178.76, QED 0.11
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: LKCVPAJAXLUURH-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 4.21, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-XFULWGLBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2N)cs1
InChIKey: NGLJEWVPKWMIAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.34, ALogP 0.29, HBA 8, HBD 3, PSA 98.72, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 38343 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: LKCVPAJAXLUURH-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 4.21, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2N)cs1
InChIKey: NGLJEWVPKWMIAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.34, ALogP 0.29, HBA 8, HBD 3, PSA 98.72, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 38343 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-42 formation LPECL assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NZQPQNQGWUSMJK-UNTBIKODSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 497.58, ALogP 1.47, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4ccccc4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: GRQGKGULODRPQU-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 613.77, ALogP 3.88, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC(CC2)C1
InChIKey: POQIHXMYRKQTOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 2.98, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Oc1cccc(Br)c1)N1CCN2CCC1CC2
InChIKey: KKCIUZRWNHIPHM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1Br)N1CCN2CCC1CC2
InChIKey: SBROBAHDWFPQMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: RWXSYKQOSPXQQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Br)c(Cl)c1)N1CCN2CCC1CC2
InChIKey: ABBQLVQJXBDEIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.65, ALogP 3.38, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C(C(=O)N1CCc2cc(F)ccc21)c1c[nH]c2ccc(F)cc12
InChIKey: XRYDCZYTQVTSHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.3, ALogP 3.22, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)C(=O)c1c[nH]c2ccc(C)cc12
InChIKey: BICOMKBAGNUDPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.38, ALogP 3.56, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1ccc2c(ccn2CCc2c[nH]c3ccc(C)cc23)c1
InChIKey: DGMFAHKJFBFNKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 288.39, ALogP 4.98, HBA 1, HBD 1, PSA 20.72, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FKGDBTMNKZJMIZ-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 551.69, ALogP 2.6, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PKBQVEXWPHFKQK-PKLMIRHRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.51, ALogP 1.23, HBA 5, HBD 4, PSA 128.38, QED 0.41
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: VADZBCZCWNOLNI-VEIFNGETSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 525.66, ALogP 2.22, HBA 7, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PWIGDOOGMSIMEI-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BHTPYTXOXHZOFO-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 609.73, ALogP 2.23, HBA 7, HBD 5, PSA 182.75, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PGTRJWCQWAGXPQ-DBCZNGTMSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.75, ALogP 1.17, HBA 8, HBD 6, PSA 208.77, QED 0.13
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43