lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCC(=O)O)cc1
InChIKey: PTXMDACWAPJTCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.44, ALogP 5.65, HBA 4, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1
InChIKey: XYKQZXFLXTYSNL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.47, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCCC(=O)O)cc1
InChIKey: COOJONBYPNAJKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.5, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIKey: DADPDBYTRYZWJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 481.47, ALogP 5.07, HBA 5, HBD 1, PSA 93.14, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: WSDHOXPMNXZHTN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: PQWDHMJJNVMINS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: CLICWNXOVVYVTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.4, ALogP 2.76, HBA 5, HBD 2, PSA 92.79, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: VYIRYOGIKCRYCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.54, ALogP 4.19, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1
InChIKey: LNDFIOHOUFFVLV-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.39, ALogP 3.03, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3C2C1
InChIKey: POPKHYULCRSZPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.35, ALogP 2.59, HBA 4, HBD 2, PSA 91.4, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: IARSDYUAZJAUIM-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.37, ALogP 2.38, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: DATQQCAISHVBKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.39, ALogP 2.15, HBA 6, HBD 2, PSA 105.68, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIKey: JVNKOHAYLUAZLM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YOYQINDKUAALSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JEZPTRWWXISMOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.47, ALogP 3.57, HBA 7, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SODNOGGJVPEWAA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.5, ALogP 3.6, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FZHXXZPDCPJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 460.51, ALogP 3.94, HBA 7, HBD 0, PSA 78.07, QED 0.44
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SJBGKCDSJWOJOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.5, ALogP 4.23, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XTDMUNFAEQAMTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.49, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BIACFOILHHDYPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MPGWLSFOOKKDCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.59, ALogP 5.17, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccn4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SYTQVBJCLATNKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccncc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQDZFOKVKVPDTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4cccnc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FAYOGIJNAUXBTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: ZEEYTCIVXHYJDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.59, ALogP 4, HBA 8, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CCOCBFYPTBYLCA-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.52, ALogP 5.09, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CSc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BDPWCXFVWOLMFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.53, ALogP 4.69, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3(C)CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: PJNQFGKOVMHLON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.52, ALogP 4.7, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AMACJRIXBHCKJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.55, ALogP 5.68, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4cc(F)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CBPJZDLIEBEKGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GDJGWHBXDHGOBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HXLYXVBIWJFTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.38, ALogP 5.43, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(C3CCc4ncccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQFRXFCQVGSWCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SWABPIOJBAZFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CC[C@@H]4CCCC[C@H]4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGXFNNLJOOPIOL-YRVHRZEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.64, ALogP 5.37, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AKKQLMPWVUMKJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.53, ALogP 3.59, HBA 6, HBD 2, PSA 87.22, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3[C@@H]2C1
InChIKey: VRSPGAKIMFTTJM-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.38, ALogP 2.43, HBA 5, HBD 2, PSA 96.45, QED 0.88
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3C2C1
InChIKey: NLMVAZXUBGKOGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.34, ALogP 1.98, HBA 5, HBD 2, PSA 104.29, QED 0.87
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: PFDVIMSWMQLRQB-MFKMUULPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.36, ALogP 1.77, HBA 5, HBD 3, PSA 107.45, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1
InChIKey: YTFLYBIUUKGWSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: KQAFBGACEQEEQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 4.5, HBA 5, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cccc(C)n4)c3[C@@H]2C1
InChIKey: AADURANVKBMRSS-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)n1
InChIKey: WRGCIIZAMUATHO-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)nc2ccccc12
InChIKey: LJSYPHPOBXVOMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.92, HBA 6, HBD 2, PSA 102.02, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)nc2ccccc12
InChIKey: ILYPBAUFVJZCHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 5.35, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](OC)CCN2C3=O)nc2ccccc12
InChIKey: MCDDSXAEWCHNQW-KUHUBIRLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.48, ALogP 4.19, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)nc2ccccc12
InChIKey: ITGLTDQKVCYKND-ACJLOTCBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.45, ALogP 3.54, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: SGLFNEQEJCBMII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ncccc4C)c3[C@@H]2C1
InChIKey: VZHXSJJDXKRQMN-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: HGUSGBLHYRXWQF-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: RWFQRMJMRKWFGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 3.53, HBA 6, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)c3[C@@H]2C1
InChIKey: JIJPYLYVOQUHBD-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.4, ALogP 2.37, HBA 5, HBD 2, PSA 88.49, QED 0.88
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)cn1
InChIKey: YPYJVFNIAPNHKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.56, ALogP 3.9, HBA 6, HBD 2, PSA 87.22, QED 0.76
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnc(C)cn4)c3[C@@H]2C1
InChIKey: DEDLKMNQMUPQOI-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 2.73, HBA 5, HBD 2, PSA 96.45, QED 0.87
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1
InChIKey: LJJPTZDFLIRAPR-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AVZKRJVTGGSNJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: YFBPJXQVRNKDME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP751 assessed as inhibition of intracellular amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CC(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: BVLMNAGIBUYCDM-AHRSYUTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SKNBE-2 cells assessed as inhibition of intracellular amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.49, ALogP 7.08, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
InChIKey: BEYPGMAMRURLMJ-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1
InChIKey: YJEIYMYBIKBHEC-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.45, ALogP 5.38, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1
InChIKey: QZKUUTWEUPOQOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 567.47, ALogP 6.27, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YWFOHQFLGQVFIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.69, ALogP 4.77, HBA 8, HBD 3, PSA 125.55, QED 0.24
Compound (SMILES): CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UNVHHSPJGPPARY-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 233.38, ALogP 2.93, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UGYSLEQOHJFTKU-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 4712 nM (pChEMBL 5.329999923706055)
Descriptors: MW 247.41, ALogP 3.32, HBA 1, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: RMUPCYORZHHTBX-ZAPAOSNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.58, ALogP 3.6, HBA 4, HBD 2, PSA 48.61, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: BNPZQIJALSSGBJ-MRUATQDUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.61, ALogP 3.99, HBA 4, HBD 2, PSA 48.61, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: GTIPANYRNCQASG-ARHHNASGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 480.72, ALogP 5.55, HBA 4, HBD 2, PSA 48.61, QED 0.27
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: QATNWRWOYYFNQO-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.83, ALogP 2.25, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccccc1
InChIKey: GGBHZIZDAKPCPO-CXUHLZMHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 2.04, HBA 6, HBD 0, PSA 79.93, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: MVCPWLSPXUGHMG-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MMJRDYPVGDJVNB-LZYBPNLTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: OPFFMYGRWXUDIA-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: ZNQHETPKCVAICQ-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.83, ALogP 2.05, HBA 7, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: OYSNJOXPTBUMBO-DNTJNYDQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.8, ALogP 2.94, HBA 7, HBD 0, PSA 89.16, QED 0.35
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SNTZKZOXOUODGP-GIJQJNRQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.81, ALogP 1.91, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1
InChIKey: XSGJTQUYIHJXDM-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OXBZVQIFYTWYEI-LZYBPNLTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPDRBXSFNAPNDV-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GYAPNLNBDIIMEC-CNHKJKLMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.78, ALogP 2.32, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIKey: TXBODTAZBTZNAK-FRKPEAEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.79, ALogP 1.43, HBA 7, HBD 0, PSA 92.82, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIKey: MCUOKEDQZHNAMS-VIZOYTHASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.79, ALogP 0.67, HBA 7, HBD 0, PSA 106.87, QED 0.22
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: GIHANMLHNUCTLJ-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 442.73, ALogP 3.11, HBA 6, HBD 0, PSA 79.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: RBFTYVKFYBZVGB-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.84, ALogP 2.04, HBA 7, HBD 1, PSA 117.23, QED 0.39
Compound (SMILES): Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FGOFGEICLGDKQL-UFWORHAWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 1.44, HBA 7, HBD 1, PSA 123.02, QED 0.39
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: AYCKASQUVBKOMD-DJKKODMXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.84, ALogP 2.22, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FXIWPTMYZSNELK-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 2.48, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: KLRSZDNRABGRPL-GIJQJNRQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.92, ALogP 1.75, HBA 8, HBD 0, PSA 114.07, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: BQFWZWNBYBXNGJ-REZTVBANSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.25, ALogP 2.6, HBA 8, HBD 0, PSA 123.07, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: HCEZBQKGULOZLN-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.83, ALogP 1.95, HBA 9, HBD 0, PSA 132.3, QED 0.26
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: QZIMFEZMFNJUKH-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.41, ALogP 1.91, HBA 8, HBD 0, PSA 123.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cc1OC
InChIKey: UCRFEDKYGLHWFM-ZMOGYAJESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.53, ALogP 3.28, HBA 10, HBD 0, PSA 141.53, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIKey: ZRKHDIABAALLSW-WSDLNYQXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.47, ALogP 2.66, HBA 9, HBD 0, PSA 135.96, QED 0.25