lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: CEXPQBKAAZOSJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.83, ALogP 4.19, HBA 5, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: CRTYZZCXBGWMMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.41, ALogP 3.84, HBA 5, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1cccc(-c2cc3ncnc(SCC(=O)O)c3s2)c1
InChIKey: IGHHCCUUDKBIKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.41, ALogP 3.84, HBA 5, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: TWQVHRFBPFODIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.39, ALogP 3.41, HBA 6, HBD 1, PSA 86.87, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: XRWMNWDIMGIJRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.41, ALogP 3.54, HBA 6, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: KJCQGDBVLKOAHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(-c4ccccc4)cc3)sc12
InChIKey: NWVWKIXOJZPPMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 5.2, HBA 5, HBD 1, PSA 63.08, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: MAUXTEABCSHUTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.41, ALogP 2.63, HBA 6, HBD 2, PSA 106.17, QED 0.54
Compound (SMILES): NC(=O)c1cccc(-c2cc3ncnc(SCC(=O)O)c3s2)c1
InChIKey: MPIPGSFQCMGNRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.41, ALogP 2.63, HBA 6, HBD 2, PSA 106.17, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: YPNMCFCHQNAWKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 2.89, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: NHXNHCQTGVIMIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.43, ALogP 3.49, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): CCOC(=O)CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: YJWXZHUJTKLNPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.88, ALogP 4.67, HBA 6, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): CCOC(=O)CSc1ncnc2cc(I)sc12
InChIKey: XGKCRDLSGKALEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.23, ALogP 2.95, HBA 6, HBD 0, PSA 52.08, QED 0.35
Compound (SMILES): O=C(O)CSc1ncnc2cc(I)sc12
InChIKey: FZIZGOLIBCRLJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.18, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cn1
InChIKey: AGBBSOYJENLDIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.39, ALogP 2.94, HBA 7, HBD 1, PSA 85.2, QED 0.57
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)s3)sc12
InChIKey: UOAGMKONDXWVFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.85, ALogP 4.25, HBA 6, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)c(C)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: IEXQSGDXTBGHJC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.93, ALogP 3.18, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CCc1nc2c(Nc3ccc(C(=O)N4CCNCC4)c(Cl)c3)nc(C)cn2c1-c1cn[nH]c1
InChIKey: BQFCYZQLOSTQMX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.96, ALogP 3.43, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)c(C3CC3)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: VJUPBVWRLCXMQW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 3.75, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)c(C(C)C)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: MNFUHICZWCLZON-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.99, ALogP 3.99, HBA 7, HBD 3, PSA 103.24, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: NOZCRGDSMHYESX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.93, ALogP 2.88, HBA 8, HBD 2, PSA 92.38, QED 0.5
Compound (SMILES): Cc1cn2c(-c3ccsc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: IPCDMUFIECSEJQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.97, ALogP 4.21, HBA 7, HBD 2, PSA 74.56, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cccs3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: NRMRODQKUGAUOS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 452.97, ALogP 4.21, HBA 7, HBD 2, PSA 74.56, QED 0.48
Compound (SMILES): Cc1cn2c(-c3ccncc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: DTWNYJJORDJZEC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 447.93, ALogP 3.54, HBA 7, HBD 2, PSA 87.45, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cccnc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: MGHJRNGQGYUSFX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 447.93, ALogP 3.54, HBA 7, HBD 2, PSA 87.45, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cncnc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: MOFPVHXLUOGXDQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.92, ALogP 2.94, HBA 8, HBD 2, PSA 100.34, QED 0.49
Compound (SMILES): O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1
InChIKey: RSXOTGISRXJCBM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.88, ALogP 2.56, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): CCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: FRJOVFNLSNXELB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.93, ALogP 3.12, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1
InChIKey: VMDNBFPBHCDQLP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CC(C)c1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: CRIDTGBSYCFXOB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.96, ALogP 3.69, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)O)c(Cl)c2)n1
InChIKey: LAUOIISFYDWVAF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.78, ALogP 3.52, HBA 6, HBD 3, PSA 108.2, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cl)cc(C(=O)N3CCNCC3)c2)n1
InChIKey: FZIATKARNJUDKF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(N[C@H]2CC[C@H](C(=O)N3CCNCC3)CC2)n1
InChIKey: JFCZIVGDADPBID-JCNLHEQBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.51, ALogP 1.83, HBA 7, HBD 3, PSA 103.24, QED 0.61
Compound (SMILES): CCOc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sc1C(=O)N1CCCC(C)C1
InChIKey: HCVSOJQZDUYODJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.58, ALogP 4.5, HBA 8, HBD 2, PSA 100.44, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(=O)N(C)C)ns2)n1
InChIKey: BBUUVNPPIGNPRG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.43, ALogP 2.33, HBA 8, HBD 2, PSA 104.1, QED 0.57
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BJHZLZCXLMKSGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.81, ALogP 5.68, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl
InChIKey: BXQPJRYCMFXPLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.86, ALogP 6.38, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(F)c3)CC2)C(=O)Nc2ccccc21
InChIKey: AWGFZNMQYCSMBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.52, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YNDUSHJSFHOHRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.47, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)Nc2ccccc21
InChIKey: XYUHOLLIDTYVJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.53, ALogP 5.3, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3Cl)CC2)C(=O)Nc2ccccc21
InChIKey: ATEQSDHMFOKQAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccccn2)CC1
InChIKey: AHJOSYULWRUECL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.47, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccn3)CC2)C(=O)Nc2ccccc21
InChIKey: GJFQGLPQMKBZRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccccn2)CC1
InChIKey: NDEQQLAZHRZSEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 368.46, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIKey: GIIZJZBEFPZVKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.47, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AFFLRZAJRVFCHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.46, ALogP 5.84, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCC1(CCCCN2CC=C(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: OLERFZUAPKZXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.96, ALogP 6.04, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CC=C(c2cccc(Cl)c2)CC1
InChIKey: JDYRJCZVCMKOOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.91, ALogP 5.47, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23
InChIKey: WAIGLWXPISVSSN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.36, ALogP 2.55, HBA 5, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccnc(N3CCNCC3)c2)n1
InChIKey: IXGIDKKCSASRGG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.44, ALogP 1.98, HBA 8, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cncc(N3CCNCC3)c2)n1
InChIKey: ICCDFAGRWOXVCU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.44, ALogP 1.98, HBA 8, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(N3CCOCC3)nc2)n1
InChIKey: ODZRXFJPWYFSAX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.42, ALogP 2.4, HBA 8, HBD 2, PSA 96.26, QED 0.56
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(O)CC3)cs2)n1
InChIKey: LJTRBJOMHDXLSB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.52, ALogP 3.19, HBA 8, HBD 3, PSA 94.37, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2)n1
InChIKey: JNAHXDJEKAMVMC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.46, ALogP 2.22, HBA 7, HBD 3, PSA 103.24, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(F)c2)n1
InChIKey: DONQOOXVVSQFSF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C(F)(F)F)c2)n1
InChIKey: TYNGHODBFDMDKR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.46, ALogP 3.24, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)ccc1C(=O)N1CCNCC1
InChIKey: JFIZOYQARFPKTF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.49, ALogP 2.23, HBA 8, HBD 3, PSA 112.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C3CC3)c2)n1
InChIKey: KOLMPPLMZOKCEL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.53, ALogP 3.09, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)n1
InChIKey: IUNPJGYYFGSTCM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.93, ALogP 3.21, HBA 7, HBD 2, PSA 94.45, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)n1
InChIKey: SOSOLYMLXUWXON-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.89, ALogP 2.4, HBA 7, HBD 3, PSA 120.31, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1
InChIKey: OCYFBSQTNFAMNM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.94, ALogP 3.13, HBA 7, HBD 2, PSA 111.52, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(CCO)CC3)c(Cl)c2)n1
InChIKey: YOVKYRMUJHFQPP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.96, ALogP 2.57, HBA 8, HBD 3, PSA 114.68, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)n1
InChIKey: DCOAVQONBATLSC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.92, ALogP 4.45, HBA 6, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)n1
InChIKey: AXMMFQYWZDPEFR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3(C)C)c(Cl)c2)n1
InChIKey: RMIPMTVOGYHOAD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.95, ALogP 4.08, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCC(O)CC3)c(Cl)c2)n1
InChIKey: OIORSNDOGCDLLG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.92, ALogP 3.42, HBA 7, HBD 3, PSA 111.44, QED 0.44
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1
InChIKey: BZBBQXMBSCKMNN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.95, ALogP 4.08, HBA 7, HBD 2, PSA 100.44, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCNCC3)c(Cl)c2)n1
InChIKey: DAIZZWZDMLDKTD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.93, ALogP 3.26, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)c(Cl)c2)n1
InChIKey: PIFIUSSWDVBNHK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(F)ccc4n1c23
InChIKey: KPWXNVNNCQMVCZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.39, ALogP 2.86, HBA 5, HBD 1, PSA 49.64, QED 0.58
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(Br)ccc4n1c23
InChIKey: AATMJBOMIKKYFF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 399.29, ALogP 3.48, HBA 5, HBD 1, PSA 49.64, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c31
InChIKey: HCOFDHMYUHQATQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.39, ALogP 2.43, HBA 6, HBD 1, PSA 78.69, QED 0.34
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23
InChIKey: INRNHVHRUAPPLT-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.36, ALogP 2.56, HBA 5, HBD 1, PSA 69.46, QED 0.35
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIKey: GOSGTBBDAWHJJV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 322.37, ALogP 2.42, HBA 5, HBD 1, PSA 69.46, QED 0.36
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: JVJKOVPUHUJOAK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.37, ALogP 2.13, HBA 6, HBD 2, PSA 89.69, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nc(C)n2c31
InChIKey: LOFMCZTVGPXDFK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.42, ALogP 2.74, HBA 6, HBD 1, PSA 78.69, QED 0.33
Compound (SMILES): Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(F)ccc4n1c23
InChIKey: FIEUBJQBLNFJOV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 354.39, ALogP 2.87, HBA 5, HBD 1, PSA 69.46, QED 0.35
Compound (SMILES): Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4ccccc4n1c23
InChIKey: XNZXFTANMDZXJU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.4, ALogP 2.73, HBA 5, HBD 1, PSA 69.46, QED 0.35
Compound (SMILES): Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(Br)ccc4n1c23
InChIKey: ARXUOQXSVWEMQY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.29, ALogP 3.5, HBA 5, HBD 1, PSA 69.46, QED 0.31
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC34CC4)c(Cl)c2)n1
InChIKey: SKDYZXWYDRSLQY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)c(Cl)c2)n1
InChIKey: FNZJYDYAQSDVIG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC4(CC4)C3)c(Cl)c2)n1
InChIKey: MREXTQDSRCXTPN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1
InChIKey: KXEVSPQLDCBMPG-IAGOWNOFSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)n1
InChIKey: JDWRBLXGJZCOBR-CALCHBBNSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl
InChIKey: MEQKJTZVPMNRIL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC12CC2
InChIKey: FVHDMSVWNIOSFF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CCN1
InChIKey: QODQEZHGGGAGFQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNC2(CC2)C1
InChIKey: PKUNWOUAVLHPIJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H]1CN2
InChIKey: ZCIUSITUWMIQKV-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H](C1)N2
InChIKey: MDTVHFCFGLWPLA-HDICACEKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCOCC1
InChIKey: WMGUFRGUWSBJIK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2Cl)n1
InChIKey: VYLRBDWVLQUOKR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCNCC1
InChIKey: IUUXPGJNFRDNNJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)n1
InChIKey: SRILLIICMJWIDH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCOCC1
InChIKey: VNRMUUKYYAXBAO-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1
InChIKey: OOGMREBBHKGEMT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCNCC1
InChIKey: ZEZGZTLWRQKVFN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.49, ALogP 2.92, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2F)n1
InChIKey: FVUJKLFPRPTFJK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.44, ALogP 2.78, HBA 7, HBD 2, PSA 100.44, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LYGQIGIJXNWACG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.48, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FMLRXMFPOCCESX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl
InChIKey: WQRIKLAVPYIJON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.86, ALogP 6.38, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JJTOKVQOTZLLNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HTDJOEOPMIBGKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCOCC1
InChIKey: YLOQNKKMSVHVDC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.47, ALogP 3.35, HBA 7, HBD 2, PSA 100.44, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)cc2F)n1
InChIKey: NOSOFFHRLGZNDK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1
InChIKey: NLDJVGMNPDKWFL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2F)n1
InChIKey: LDQVLKOHPKFODX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CCN1
InChIKey: VQUVLPVWCDXSOK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3Cl)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: BPJVJDVYLJQBOE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.96, ALogP 5.43, HBA 8, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: UXHHASKNWWRBLI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)CN(C)c2ccc([N+](=O)[O-])c3nonc23)c2ccc(OC)cc21
InChIKey: WRUTZJFKXVMOAV-QQTULTPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.5, ALogP 2.63, HBA 10, HBD 1, PSA 156.3, QED 0.25
Compound (SMILES): COCCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: GSXZJZKGQYJCCD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.48, ALogP 1.93, HBA 8, HBD 2, PSA 105.3, QED 0.51
Compound (SMILES): CN1CCN(CC2CCCN2c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: ALYPIJNWMQAQEM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.53, ALogP 1.99, HBA 8, HBD 2, PSA 99.31, QED 0.56
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(N2CCC[C@H]2CN2CCCC2)nc1
InChIKey: KSLHGCDGNLJGCD-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.49, ALogP 2.83, HBA 7, HBD 2, PSA 96.07, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: FCIITKQVFRCXQN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.37, ALogP 1.71, HBA 7, HBD 2, PSA 102.06, QED 0.66
Compound (SMILES): CN(C)CCNc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: VJQJILGCYUBXMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 395.39, ALogP 1.74, HBA 7, HBD 3, PSA 104.86, QED 0.59
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(OCCN2CCCC2)nc1
InChIKey: UBAJSVZYTYHQSD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 422.41, ALogP 2.24, HBA 7, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1
InChIKey: PLQSVDRLCXPXQD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 421.43, ALogP 2.28, HBA 7, HBD 3, PSA 104.86, QED 0.56
Compound (SMILES): CN(C)CCN(C)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: AAOTVWDBODRGRV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.42, ALogP 1.77, HBA 7, HBD 2, PSA 96.07, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: VUJWPECYEWDMSR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.4, ALogP 1.52, HBA 7, HBD 2, PSA 96.07, QED 0.68
Compound (SMILES): COCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: WHYNFCSKHARUNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.45, ALogP 1.54, HBA 8, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CN(C)CCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: DCNQTKAVOYMOSG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 464.5, ALogP 1.45, HBA 8, HBD 2, PSA 99.31, QED 0.57
Compound (SMILES): CN(CCN1CCCCC1)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: FBIKDAGCINCIRM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.48, ALogP 2.69, HBA 7, HBD 2, PSA 96.07, QED 0.6
Compound (SMILES): CCN(CC)CCN(C)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: RMZPNWGHJKRMCJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.47, ALogP 2.55, HBA 7, HBD 2, PSA 96.07, QED 0.56
Compound (SMILES): CN1CCN(CCN(C)c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: MSKYZOPCECANKD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.5, ALogP 1.45, HBA 8, HBD 2, PSA 99.31, QED 0.57
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCCC2)nc1
InChIKey: QKUWZNZVQLRNKN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.45, ALogP 2.67, HBA 7, HBD 3, PSA 104.86, QED 0.55