lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: ZFBJZNAMBJAFLD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 399.49, ALogP 5.8, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): O=C(NCCC1CC1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: YZOONLZRHWECNH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 5.55, HBA 3, HBD 2, PSA 67.01, QED 0.43
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: CTMMXQWAFOYGCG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.54, ALogP 6.38, HBA 3, HBD 2, PSA 67.01, QED 0.27
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Mus musculus
UniProt: P43680
Assay: Competitive binding affinity to full-length mouse SOX18 expressed in Sf9 cells assessed as reduction in SOX1 8- DNA binding using FAM-labelled Prox1 -DNA element incubated for 5 mins in dark at room temperature, 10 mins at 37 degC and 30 mins at room temperature by fluorescence polarization assay
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)c1ccc(-c2ccccc2)cc1
InChIKey: ZHXWFZOIQKGLAW-XWSJACJDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.39, ALogP 2.87, HBA 3, HBD 1, PSA 70.12, QED 0.95
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)c1ccccc1
InChIKey: OGMACLKCIMHDDI-VOAKCMCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 241.29, ALogP 1.2, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: LXCASKAHNFUJCS-RCWTZXSCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CC(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: MSXIAJNQLNWWOP-KATARQTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 207.28, ALogP 0.48, HBA 3, HBD 1, PSA 70.12, QED 0.72
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)c2ccc3cnccc3n2)CC1
InChIKey: VPKFOKGKKMTOSN-SQBLYHGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.53, ALogP 2.1, HBA 6, HBD 1, PSA 116.21, QED 0.79
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOYIUKSERDRLHS-TWKWOARYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.99, ALogP 2.36, HBA 5, HBD 1, PSA 107.5, QED 0.74
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: APTRYYIIDPQPAH-KCITZHQASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.55, ALogP 1.71, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCNCC1
InChIKey: BVSOWHKXCNTPHK-RHYQMDGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 248.33, ALogP -0.17, HBA 4, HBD 2, PSA 82.15, QED 0.71
Compound (SMILES): CC(C)(C)CCN1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: CCHMYHXGJATZQM-QZWWFDLISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.49, ALogP 1.97, HBA 4, HBD 1, PSA 73.36, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: OVZZWTFJZUWGGM-QPSCCSFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.45, ALogP 1.47, HBA 5, HBD 1, PSA 99.66, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: PIVJJOVLHKUXBK-QPSCCSFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.46, ALogP 1.05, HBA 4, HBD 2, PSA 102.46, QED 0.78
Compound (SMILES): CC(C)(C)NC(=S)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: ARQMEZILVCPXQZ-QPSCCSFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.53, ALogP 1.21, HBA 4, HBD 2, PSA 85.39, QED 0.72
Compound (SMILES): CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: WGKHNKBCNUCZJD-RFGFWPKPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 290.37, ALogP 0.09, HBA 4, HBD 1, PSA 90.43, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: QDKFKFQNLOEZEQ-QPSCCSFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.45, ALogP 1.11, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CC(C)(C)CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIKey: GPFKRRYSDWZMST-AESZEHBQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.48, ALogP 1.5, HBA 4, HBD 1, PSA 90.43, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)CC2CCCCC2)CC1
InChIKey: GBZZWQSTCFWTMY-LXZJYRNTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.51, ALogP 2.04, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NAWFGENHHLLXQU-HTAHYZCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.59, ALogP 2.67, HBA 4, HBD 1, PSA 90.43, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZVMZECPKLCCLKA-OWSLCNJRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.44, ALogP 1.38, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: ADWGIUYHFWJNSG-LXZJYRNTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.47, ALogP 1.31, HBA 4, HBD 1, PSA 90.43, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QBWOHOKBYOMPQP-KCMWZYNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.94, ALogP 1.58, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: WPHIRNWHQYLGFP-XWSJACJDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.52, ALogP 1.07, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: LEAQSGFGYZSYEM-RQIDZSJNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.55, ALogP 2.08, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: BEIBFMIXBXIWQQ-AESZEHBQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.42, ALogP 1.79, HBA 5, HBD 1, PSA 103.32, QED 0.8
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnccn2)CC1
InChIKey: HLWYXKQJHAJBJV-VRKREXBASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.41, ALogP 0.17, HBA 6, HBD 1, PSA 116.21, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnc3ccccc3c2)CC1
InChIKey: BFXIUZSTRFRTSU-LGYWMIHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.49, ALogP 1.93, HBA 5, HBD 1, PSA 103.32, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnc3ccccc3n2)CC1
InChIKey: KFVPRQYKGOWDER-QBTDHISASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 1.32, HBA 6, HBD 1, PSA 116.21, QED 0.82
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc3cnccc3n2)CC1
InChIKey: ICOCVNNTMRXLFV-LPWQTFTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.47, ALogP 1.32, HBA 6, HBD 1, PSA 116.21, QED 0.82
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)CC(C)(C)C)CC1
InChIKey: NPAQHAQDGMWMLZ-MUQADHOPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.53, ALogP 2.28, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1
InChIKey: XOZSAGRTIVKDDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 437.5, ALogP 4.93, HBA 7, HBD 2, PSA 85.09, QED 0.41
Compound (SMILES): Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCOCC4)n3)c2c1
InChIKey: WGEXIJRKFDQJCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 437.5, ALogP 4.93, HBA 7, HBD 2, PSA 85.09, QED 0.41
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4cc(O)ccc43)n2)C1
InChIKey: NONWPZRMZADEMH-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCCCC4)c3)ccc2c1
InChIKey: IGWWQFBSMMAYKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.54, ALogP 6.99, HBA 4, HBD 1, PSA 42.74, QED 0.34
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)c3)ccc2c1
InChIKey: JZQQOKUENCAWLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.52, ALogP 5.83, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): C[C@H](O)CNc1cc(-n2c(-c3ccc4ccccc4c3)nc3ccccc32)ccn1
InChIKey: VLBRXKUTMFGCOE-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 5.03, HBA 5, HBD 2, PSA 62.97, QED 0.44
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(Cl)c(Cl)c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: VCPZSBQOFFKKEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 467.4, ALogP 7.15, HBA 5, HBD 1, PSA 51.97, QED 0.34
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4ccc5ccccc5c4)nc4ccccc43)ccn2)C1
InChIKey: RTDQAEAZHTXYSM-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 487.61, ALogP 6.05, HBA 5, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: HSZNPLMQJHQVIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 434.54, ALogP 6.69, HBA 5, HBD 2, PSA 62.97, QED 0.33
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)c1
InChIKey: KVGMNWJSHWIYDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 5.54, HBA 6, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCNC2)c1
InChIKey: PERLLRDOEGMSEP-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.53, ALogP 5.11, HBA 6, HBD 3, PSA 75, QED 0.37
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4ccc5ccccc5c4)nc4cc(O)ccc43)ccn2)C1
InChIKey: ROGYDKSLJQXHRH-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 503.61, ALogP 5.76, HBA 6, HBD 2, PSA 83.28, QED 0.32
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4cccc(O)c4)nc4ccccc43)ccn2)C1
InChIKey: CQERWDWSCNZVRB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.55, ALogP 4.61, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): C[C@H](O)CNc1cc(-n2c(-c3cccc(O)c3)nc3ccccc32)ccn1
InChIKey: AEVXBTIKHBFACQ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.42, ALogP 3.59, HBA 6, HBD 3, PSA 83.2, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc(Cl)c(Cl)c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: NITZJWDXCWRXAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 453.37, ALogP 6.84, HBA 5, HBD 2, PSA 62.97, QED 0.36
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCCCC4)n3)ccc2c1
InChIKey: YHHANOMLSREBSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.53, ALogP 6.38, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)n3)ccc2c1
InChIKey: PFISUKKTQWGHME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 421.5, ALogP 5.23, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)n1
InChIKey: BLYQNHCDMISTOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.56, ALogP 6.39, HBA 6, HBD 1, PSA 64.86, QED 0.34
Compound (SMILES): COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: QJPWQJPSTPILRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 449.56, ALogP 6.39, HBA 6, HBD 1, PSA 64.86, QED 0.34
Compound (SMILES): Clc1ccc(-c2nc3ccccc3n2-c2ccnc(NC3CCOCC3)n2)cc1Cl
InChIKey: NUBHHICZZNJVSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 440.33, ALogP 5.38, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIKey: XRFCYQRGFVMHRQ-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell growth after 3 days
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 472.7
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: FAIBUIFXFHIPFJ-RNCFNFMXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 26560 nM (pChEMBL 4.579999923706055)
Descriptors: MW 470.78, ALogP 4.73, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: ZRYJYMRLMPZWBS-RNCFNFMXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 421.42, ALogP 3.93, HBA 5, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: GUDXQQUKTMNTMV-RNCFNFMXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 453.43, ALogP 4.26, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: YJJMOLSEKJHYBL-RNCFNFMXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 521.43, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)OC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: YSCYMSMZXRNWTI-SKDRFNHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 353.42, ALogP 3.14, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CCC[C@H](NC(=O)OCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: RLIQCFVIBUBVIC-MFKMUULPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 3.53, HBA 5, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CCCOC(=O)N[C@@H](CCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: UBSYYAJQQBGXEF-RISCZKNCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.47, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): CCC[C@H](NC(=O)OC(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: SXAQXROVJCHIII-RISCZKNCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 381.47, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CCCCOC(=O)N[C@@H](CCC)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: HDRATRCPKNYCCX-DOMZBBRYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.5, ALogP 4.31, HBA 5, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: FOENSCNFCWRCMI-DOMZBBRYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 26130 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.5, ALogP 4.16, HBA 5, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)OCCCl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: QZRMWUXMDSILAK-MFKMUULPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 54110 nM (pChEMBL 4.269999980926514)
Descriptors: MW 401.89, ALogP 3.75, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: XJCAMXBMINHDOX-SKDRFNHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 62690 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.78, ALogP 4.88, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: VCACKQYMSULRQF-SKDRFNHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 421.42, ALogP 4.07, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)C(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: XTDGCLNNPNBIKC-SKDRFNHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 43950 nM (pChEMBL 4.360000133514404)
Descriptors: MW 453.43, ALogP 4.41, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: PYFYZUSHLLMSAX-SKDRFNHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 59750 nM (pChEMBL 4.21999979019165)
Descriptors: MW 521.43, ALogP 5.34, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: PBLBSGAFSWVLCF-RNCFNFMXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 2.99, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: OMYIHNIXCBBVJY-YGRLFVJLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 3.38, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): CCCOC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: BXHIGVVBSFGGHP-ABAIWWIYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 70450 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.47, ALogP 3.77, HBA 5, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: USRKFGIXLGKMKU-ABAIWWIYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 381.47, ALogP 3.77, HBA 5, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: MEFRFYXPBNKFGY-WBMJQRKESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.5, ALogP 4.16, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C
InChIKey: VFNRHHNWFRULDR-WBMJQRKESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 395.5, ALogP 4.02, HBA 5, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCCCl)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: AWJYWKALDBWJAN-YGRLFVJLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using after 10 mins by Ellman's method
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 401.89, ALogP 3.6, HBA 5, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)OCCBr)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIKey: DWSDARLZBKTYED-YGRLFVJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method
Measurement: IC50 = 47150 nM (pChEMBL 4.329999923706055)
Descriptors: MW 446.34, ALogP 3.76, HBA 5, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C)cc1
InChIKey: KYHDRKVDXZQWIA-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2CC)cc1
InChIKey: KHRNSXIHUJHLRG-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.59, ALogP 3.59, HBA 6, HBD 2, PSA 82.62, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-XWFZLUIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-NBCNXNJRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2S(C)(=O)=O)cc1
InChIKey: NDQIDSZBEUKRAW-ZAAXVRCTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
InChIKey: JYSGBOOAYHHKRU-PAXLWEDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C2COC2)CC3)cc1
InChIKey: GKVOTXQBCIYYJV-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-ZAAXVRCTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@H]2CC[C@@H]3N2C)cc1
InChIKey: AQODXCHGIFZIIO-CVAIRZPRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.56, ALogP 3.2, HBA 6, HBD 2, PSA 82.62, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C2COC2)cc1
InChIKey: NHJAMHLWORQRFH-XWFZLUIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2S(C)(=O)=O)cc1
InChIKey: VQCWJZWGHDLXCC-ZAAXVRCTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human CYP3A4 preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1
InChIKey: SCJNQUFRUCWOQD-PAXLWEDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(=O)COC)cc1
InChIKey: GOWCQHQTMSIPRR-NBHGPNQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.6, ALogP 2.74, HBA 7, HBD 2, PSA 108.92, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)(C)C(=O)NC)cc1
InChIKey: OTOIKFVTBJUTPZ-RBDMOPTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human NCI-PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.67, ALogP 3.1, HBA 7, HBD 3, PSA 111.72, QED 0.54
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-GLWIQRGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-AWIVKJGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-FSYRHIKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-JNAYRKKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: VMGFMOIZZDBILY-DMBLRCPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 651.76, ALogP 3.58, HBA 6, HBD 6, PSA 177.85, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: QBPGLGPDPFXICV-YQOCYVMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 641.73, ALogP 3.17, HBA 7, HBD 6, PSA 190.99, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-RJILNQQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-HFASDWQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-VWKWMHJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): CCCCN1C(=O)CC(c2cccs2)Sc2ccccc21
InChIKey: AKHAZNSIHZNGLB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.48, ALogP 5.12, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1CC(c2cccs2)Sc2ccccc2N1CC1CCCCC1
InChIKey: XKCLBYTZJUAOOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.54, ALogP 5.9, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C1CC(c2cccs2)Sc2ccccc2N1C(=O)c1ccccc1
InChIKey: AALWXVPCUDHQST-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.48, ALogP 5.16, HBA 4, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1CCSc2ccccc2N1Cc1ccccc1
InChIKey: SZCPFKAKAAZJDH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.37, ALogP 3.72, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CC1CC(=O)N(Cc2ccccc2)c2ccccc2S1
InChIKey: NMFSTGNJEJROKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C1CC(c2cccnc2)Sc2ccccc2N1Cc1ccccc1
InChIKey: SKUZWMPPLLRVHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 4.85, HBA 3, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1
InChIKey: PTVDKQVQNJOEPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 345.47, ALogP 5.46, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): N#Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIKey: PGMOCVFOLMWSII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.48, ALogP 5.33, HBA 3, HBD 0, PSA 44.1, QED 0.63
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Cl
InChIKey: QWRDSQDWCASBDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.91, ALogP 6.11, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br
InChIKey: XBSXCPOBIZYWGY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 424.36, ALogP 6.22, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIKey: HNRWJWGVOYJLGQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 359.49, ALogP 5.77, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIKey: PYAOEKSVKGLILM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 375.49, ALogP 5.47, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1
InChIKey: MBQZCRIKUPDPSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 5.16, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1
InChIKey: GJHSUHATVMSJSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 403.5, ALogP 5.24, HBA 4, HBD 0, PSA 46.61, QED 0.56