lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: ZBSXBKJYFUQTEU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.49, ALogP 3.32, HBA 6, HBD 2, PSA 113.4, QED 0.39
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C3CCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: OQZURKZHRBUEEO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.56, ALogP 4.1, HBA 6, HBD 2, PSA 113.4, QED 0.34
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCC3COC(C)(C)OC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: YWQNEOKUXRIHPA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.56, ALogP 4.58, HBA 7, HBD 1, PSA 102.76, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCSC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: CWLCKBBMTUZKTH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.53, ALogP 4.54, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCC(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: MCJPDCSQVOPNDL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 563.47, ALogP 3.74, HBA 7, HBD 1, PSA 110.6, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C3CCOC3)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: FLIBROUQZANMSJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 648.76, ALogP 4.45, HBA 8, HBD 3, PSA 134.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIKey: WCLQUDCFQAVYPS-ACCUITESSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.43, ALogP 5.1, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3cc(OC)ccc3c2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CQLYGRBBQRSEDT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.51, ALogP 7.35, HBA 3, HBD 0, PSA 27.69, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIKey: ZTMKPXUZAMIYCW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.46, ALogP 5.39, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc3c(-c4cccc(S(=O)(=O)Nc5nccs5)c4)c(OC)ccc3c2)c1
InChIKey: OQPUWTISHAWZLK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 2937 nM (pChEMBL 5.53000020980835)
Descriptors: MW 502.62, ALogP 6.45, HBA 6, HBD 1, PSA 77.52, QED 0.28
Compound (SMILES): CNC(=O)CCc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: OQDKFAJBEHUNKD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.43, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1cc(CCC(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: WZPVBSNFRFOZSH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.5, ALogP 6.1, HBA 3, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(C)=O)c(OC)c3)ccc2c1
InChIKey: KESSYXPZIFWCBQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.38, ALogP 4.48, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CNC(=O)c1cc2cc(-c3cccc(OC)c3)ccc2cc1OC
InChIKey: KIMIBANCKCVKDQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 321.38, ALogP 3.88, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CNC(=O)c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: QIZJAXXOKSWUNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.38, ALogP 3.88, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VAQWWCNEZPETPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): CNC(=O)/C=C/c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VIZKFHFQFJRUES-RUDMXATFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 347.41, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: RMOVSNYTMBTHHA-MDWZMJQESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.49, ALogP 6.18, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: FSTCYTJKYVEAES-LDLOPFEMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 668.8, ALogP 5.55, HBA 8, HBD 2, PSA 129.23, QED 0.2
Compound (SMILES): COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: DPZYBMURJGUYOT-DIPNUNPCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 38.45 nM (pChEMBL 7.420000076293945)
Descriptors: MW 645.74, ALogP 5.42, HBA 7, HBD 2, PSA 116.34, QED 0.22
Compound (SMILES): COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: LUYNUXMXRMDOMC-PSXMRANNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 696.73, ALogP 5.69, HBA 8, HBD 2, PSA 129.23, QED 0.2
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HGMNTONUIRWZDC-LHEWISCISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 654.77, ALogP 5.3, HBA 8, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HBSAGEADSOENTM-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 631.71, ALogP 5.17, HBA 7, HBD 2, PSA 116.34, QED 0.24
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: UKVHZKDIIKSUPY-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 628.74, ALogP 4.74, HBA 8, HBD 2, PSA 129.23, QED 0.25
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: GLQLDUWYXJEMIN-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 634.72, ALogP 4.2, HBA 8, HBD 2, PSA 119.58, QED 0.26
Compound (SMILES): CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1
InChIKey: LKDDLRNTWQGUHF-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 682.73, ALogP 5.34, HBA 9, HBD 3, PSA 141.51, QED 0.18
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: UHRFQLODOGBNCC-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 647.78, ALogP 5.89, HBA 7, HBD 2, PSA 107.11, QED 0.22
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIKey: AJLWDJDWMFJLHM-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 649.7, ALogP 5.31, HBA 7, HBD 2, PSA 116.34, QED 0.23
Compound (SMILES): C#CC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1
InChIKey: WYYCGJHDDHWKSD-LHTANEHXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 643.73, ALogP 4.22, HBA 8, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: ZVFXNLFEOUJYLZ-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 633.73, ALogP 5.26, HBA 7, HBD 2, PSA 116.34, QED 0.24
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: PLWWMLKFJZRSNN-LHEWISCISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 656.79, ALogP 5.39, HBA 8, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1
InChIKey: MGRYJUAGLKHQSX-PEPAYPKFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 555.65, ALogP 4.92, HBA 6, HBD 1, PSA 72.28, QED 0.43
Compound (SMILES): C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)C[C@H](C)O1
InChIKey: AWBVBYIKAUDSGH-KHNIKYAWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 598.71, ALogP 5.45, HBA 6, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)C)C[C@H](C)O1
InChIKey: NIGJERGZJNCPOP-MQUFBMRISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 616.7, ALogP 5.59, HBA 6, HBD 1, PSA 75.52, QED 0.35
Compound (SMILES): C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
InChIKey: DPWFPLHTMSSYKU-NZUPQLOKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.61, ALogP 4.13, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1
InChIKey: TZSSTUAUEZHDSJ-LOCDNFQHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 573.64, ALogP 5.06, HBA 6, HBD 1, PSA 72.28, QED 0.38
Compound (SMILES): C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C
InChIKey: OSIGMKFSZPQTOV-KVOAMPFWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 547.6, ALogP 4.26, HBA 6, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1
InChIKey: DLYVBBHWZBJLQE-TUSQITKMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 577.62, ALogP 4.57, HBA 7, HBD 1, PSA 95.5, QED 0.32
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@H](C)O
InChIKey: ZQEGQYVJJQRWHL-GRWTVWFQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 551.59, ALogP 3.77, HBA 7, HBD 2, PSA 106.5, QED 0.33
Compound (SMILES): CCN1C[C@@H](CN(C(=O)[C@@H]2CCCO2)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)OC)[C@@H](F)C1
InChIKey: BXBCAGBSQBGQLP-FYYOVZQQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 49.41 nM (pChEMBL 7.309999942779541)
Descriptors: MW 617.69, ALogP 5.17, HBA 7, HBD 0, PSA 72.72, QED 0.28
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIKey: HSPPNWKZHJPJBS-UBLBMGLWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.63, ALogP 4.44, HBA 7, HBD 1, PSA 81.51, QED 0.35
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1
InChIKey: KXIAKGNVMHMZOV-TUSQITKMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.63, ALogP 4.43, HBA 7, HBD 1, PSA 95.5, QED 0.35
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
InChIKey: SPWPPZWZCGQLGC-KVOAMPFWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 563.6, ALogP 3.64, HBA 7, HBD 2, PSA 92.51, QED 0.37
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIKey: VIKGZRVRPOFCNE-CGIBELHQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 571.64, ALogP 4.3, HBA 7, HBD 1, PSA 81.51, QED 0.39
Compound (SMILES): COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@H](C)O
InChIKey: CYSYCIAEKLVRKZ-NYDSKATKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In Vitro Assay: In vitro activity assay using KSP.
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 533.6, ALogP 3.63, HBA 7, HBD 2, PSA 106.5, QED 0.37
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LDYITYSXTZVFHS-VSJLXWSYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 652.76, ALogP 5.83, HBA 7, HBD 4, PSA 142.61, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: YSSONUCZBHLAKQ-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.7, ALogP 4.95, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CO)cc1
InChIKey: HQOQKRHTKLWNAZ-FQLXRVMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.66, ALogP 3.63, HBA 7, HBD 4, PSA 134.16, QED 0.18
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCO2)cc1
InChIKey: ZEWOKKRACQOIMW-IWWXRALLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 621.74, ALogP 3.62, HBA 8, HBD 4, PSA 135.19, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: OMEYXMRIYJZPAD-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 632.77, ALogP 4.85, HBA 7, HBD 5, PSA 155.74, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DEQOTWGMVLLXTM-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 618.74, ALogP 4.46, HBA 7, HBD 5, PSA 155.74, QED 0.12
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)cc1
InChIKey: VEVHPICPKWRYDQ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive Binding Assay: Competitive binding assay using ghrelin receptor.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 601.75, ALogP 7.56, HBA 6, HBD 2, PSA 94.06, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1
InChIKey: MRZCHZFDAHUKQC-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive Binding Assay: Competitive binding assay using ghrelin receptor.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 551.69, ALogP 6.27, HBA 6, HBD 2, PSA 94.06, QED 0.19
Compound (SMILES): CCCc1ccc(C(=O)N(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: LJMYQSJCZOBGHG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 347.41, ALogP 5.03, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): Cc1cccc(CN(c2ccc(O)cc2)c2ccc(O)cc2)c1C
InChIKey: FYJHZJIZNLBYPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 319.4, ALogP 5.05, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N(c2ccc(O)cc2)c2ccc(O)cc2)c1C
InChIKey: NJUCPSQPZWRTIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 333.39, ALogP 4.69, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VZENDFWNJCXHBN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.39, ALogP 5.23, HBA 3, HBD 2, PSA 60.77, QED 0.53
Compound (SMILES): O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VLJZTJRWPPMWCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 76.92 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.32, ALogP 3.92, HBA 4, HBD 3, PSA 81, QED 0.68
Compound (SMILES): Oc1ccc(CN(c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: SFRJMOVODIYLPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.34, ALogP 4.58, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1C(F)(F)F)N(c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
InChIKey: HQZJXPHHIKXPCH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 646.32 nM (pChEMBL 6.190000057220459)
Descriptors: MW 502.51, ALogP 6.39, HBA 4, HBD 1, PSA 53.01, QED 0.38
Compound (SMILES): O=C(c1ccc(O)c(F)c1)N(c1ccccc1)c1ccc(O)cc1
InChIKey: OHKJPJLUAFPDTC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.32, ALogP 4.22, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): Cc1c(F)cccc1C(=O)N(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: ZPPUSBOBVYSMNZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 25.02 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.35, ALogP 4.52, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: BDDKOCILLICHON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding Assay: Competition binding assay used herein were developed validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336.
Measurement: Kd = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 576.68, ALogP 4.83, HBA 10, HBD 3, PSA 126.39, QED 0.23
Compound (SMILES): CC(CO)(CO)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: RWLXCDFZJDZLHX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding Assay: Competition binding assay used herein were developed validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336.
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 592.68, ALogP 3.8, HBA 11, HBD 4, PSA 146.62, QED 0.19
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: FLTOZNVHXUTDCB-FAIXQHPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 788.95, ALogP 6.31, HBA 9, HBD 6, PSA 176.33, QED 0.07
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: HITOGYOOCJOUAF-KDXMTYKHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 804.95, ALogP 6.01, HBA 10, HBD 6, PSA 185.56, QED 0.07
Compound (SMILES): COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BORASJFEKISWCW-KDXMTYKHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 804.95, ALogP 6.01, HBA 10, HBD 6, PSA 185.56, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JVAHJOWFOOWVCB-RWYGWLOXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 802.97, ALogP 6.62, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: TXPUXFKWQMYVCW-KDXMTYKHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 839.39, ALogP 6.67, HBA 10, HBD 6, PSA 185.56, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: QSSJJHUUNHDAAS-FAIXQHPJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 818.97, ALogP 6.06, HBA 10, HBD 6, PSA 185.56, QED 0.06
Compound (SMILES): CC(Cc1cccc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: LUGDEMWQBDECKF-DQNNLVPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 802.97, ALogP 6.44, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CC(Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: TYXCVHIRUSKPFD-BGUOZTDRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 817, ALogP 5.77, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: TYXCVHIRUSKPFD-JQFVALKYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 817, ALogP 5.77, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCCN(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: AFEIULHOTSQERY-RWYGWLOXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 802.97, ALogP 6.7, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCCN(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: JPDDQRTVCNIZBI-FAIXQHPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 818.97, ALogP 6.4, HBA 10, HBD 6, PSA 185.56, QED 0.05
Compound (SMILES): COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: WBAQVSSKMIHGAV-FAIXQHPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 818.97, ALogP 6.4, HBA 10, HBD 6, PSA 185.56, QED 0.05
Compound (SMILES): COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: NVXUMSJFXXFZCY-FAIXQHPJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 853.42, ALogP 7.06, HBA 10, HBD 6, PSA 185.56, QED 0.05