lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OC[C@H]3C[C@@H](C)S(=O)(=O)[C@@H](C)C3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: SAXHBJIMQWJJCG-ZYWOQWQBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.7, ALogP 3.36, HBA 8, HBD 3, PSA 126.07, QED 0.44
Compound (SMILES): CCc1cc2c(-c3cncc(C)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: BVNZGTMKOFNKBA-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.68, ALogP 2.84, HBA 8, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIKey: LIVCXRSDQOQURR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.49, ALogP 2.88, HBA 5, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: URJZQSGDPMUWET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of JMJD1A (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CCCCN(C)CCC(=O)N(O)CCC(=O)O
InChIKey: IDFRSUICHOQMDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): CCCCN(C)CCCC(=O)N(O)CCC(=O)O
InChIKey: NCTWZFRBBLWFMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.33, ALogP 1.19, HBA 4, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): CCCCN(C)CCCCCC(=O)N(O)CCC(=O)O
InChIKey: OIUQPBKOVCASNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(C)CCCCCCC(=O)N(O)CCC(=O)O
InChIKey: ALWLHHBHWPKNSP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: DXHOTYILSHSDKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 232.28, ALogP 0.41, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: BUMAHXPGJKJFOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: JZCDGXAGZDVQKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 260.33, ALogP 1.19, HBA 4, HBD 2, PSA 81.08, QED 0.35
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: CGDNTKHBSNXGFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CCCCN(CC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: QYIWEQHQVAVZIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: JOXLKUIEOCJWEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 2.75, HBA 4, HBD 2, PSA 81.08, QED 0.29
Compound (SMILES): CCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: DMGIMUVLIYJPAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.5, ALogP 3.53, HBA 4, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): CCCCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: WDUQFPXYBMNXMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 372.55, ALogP 4.31, HBA 4, HBD 2, PSA 81.08, QED 0.21
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)OC
InChIKey: LDNDMOZSSKLUQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.42, ALogP 2.06, HBA 5, HBD 1, PSA 70.08, QED 0.26
Compound (SMILES): CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)OC
InChIKey: VYMWPKMFWCQICK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after 60 mins by Alpha screen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.44, ALogP 2.45, HBA 5, HBD 1, PSA 70.08, QED 0.24
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(C(N)=O)n1
InChIKey: IJJRKPOBKLKHQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.27, ALogP -0.19, HBA 7, HBD 2, PSA 120.2, QED 0.69
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(CCCN)nc23)c(C(N)=O)n1
InChIKey: NHARBHREMUGIEJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.36, ALogP -0.29, HBA 8, HBD 3, PSA 146.22, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(OCCN)nc23)c(C(N)=O)n1
InChIKey: LFHYJMQWVVSUKB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.34, ALogP -0.85, HBA 9, HBD 3, PSA 155.45, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(NCCN)nc23)c(C(N)=O)n1
InChIKey: MUNZIAGEMAQCFO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.35, ALogP -0.82, HBA 9, HBD 4, PSA 158.25, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CCNCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MYUWQXUKSBKSDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.33, ALogP 2.71, HBA 6, HBD 1, PSA 107.54, QED 0.43
Compound (SMILES): CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: BDCVRCLAXLOSLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.36, ALogP 3.06, HBA 6, HBD 0, PSA 98.75, QED 0.51
Compound (SMILES): CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: DNTKZECWRGSWKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 359.38, ALogP 3.45, HBA 6, HBD 0, PSA 98.75, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CCN(CCF)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GRUHJMZPKAVTMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.37, ALogP 3.4, HBA 6, HBD 0, PSA 98.75, QED 0.44
Compound (SMILES): N#CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: ROGNVHKKAHEZOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.37, ALogP 2.95, HBA 7, HBD 0, PSA 122.54, QED 0.36
Compound (SMILES): O=C(O)CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: AFAKQMFVFSCGKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.36, ALogP 2.51, HBA 7, HBD 1, PSA 136.05, QED 0.46
Compound (SMILES): CC(=O)N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: URPHAAMZWOJBJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.37, ALogP 2.97, HBA 6, HBD 0, PSA 115.82, QED 0.49
Compound (SMILES): O=C(N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: DKNASAFVZPVTRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.34, ALogP 3.52, HBA 6, HBD 0, PSA 115.82, QED 0.45
Compound (SMILES): CN(CCCCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey: IPLLWIZMHGMEIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.41, ALogP 3.84, HBA 6, HBD 0, PSA 98.75, QED 0.34
Compound (SMILES): CN(CCCCOc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: HFJPRVFMQKUCLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 359.38, ALogP 3.79, HBA 6, HBD 0, PSA 98.75, QED 0.36
Compound (SMILES): CN(CCOc1ccc(Cl)c(Cl)c1)CCc1ccc(Cl)c(Cl)c1
InChIKey: FAONOKMLOWOHFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 5571 nM (pChEMBL 5.25)
Descriptors: MW 393.14, ALogP 5.85, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1ccc(CCN(C)CCOc2ccccc2)cc1
InChIKey: HFXMMKNGZJGBQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.39, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: JJAQXDSMGSFRJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.74, ALogP 5.78, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: OEEYDACTGCXLNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.46, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C[N+]1(CCc2ccccc2)CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: YBQCYKVJCJFFEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.89, ALogP 4.62, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCN(CC)CC#Cc1ccc(C)cc1
InChIKey: UKKGUZPPRNFYIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.45, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CCCN(CC)CC#Cc1ccc(C)cc1
InChIKey: LNJJQOSBUJHSNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.34, ALogP 3.08, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCCCCCc1cccc(CCCCCCCC)n1
InChIKey: IARIVDQPXIQGSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 36870 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.53, ALogP 6.89, HBA 1, HBD 0, PSA 12.89, QED 0.34
Compound (SMILES): CCCCCCc1cccc(CCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: LKQPAEVQGIUZTD-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 262.46, ALogP 4.76, HBA 0, HBD 0, PSA 3.88, QED 0.42
Compound (SMILES): CCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: KMPCZLNFQMLYBG-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 290.51, ALogP 5.54, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CCCCCCCCc1cccc(CCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: WREYEZBJHZZDCA-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 318.57, ALogP 6.32, HBA 0, HBD 0, PSA 3.88, QED 0.28
Compound (SMILES): CCCCCCCCCc1cccc(CCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: HWLIXBXTJGJDEH-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 346.62, ALogP 7.1, HBA 0, HBD 0, PSA 3.88, QED 0.22
Compound (SMILES): CCCCCCCCCCc1cccc(CCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZCADNUAMGGLQKM-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.68, ALogP 7.88, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: UOXYRBJVAYARRL-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.79, ALogP 9.44, HBA 0, HBD 0, PSA 3.88, QED 0.13
Compound (SMILES): CCCCCCCCCCC#Cc1cccc(C#CCCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: DJXFUCPKCYJKPD-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.72, ALogP 8.28, HBA 0, HBD 0, PSA 3.88, QED 0.14
Compound (SMILES): C(#Cc1cccc(C#Cc2ccc(-c3ccccc3)cc2)n1)c1ccc(-c2ccccc2)cc1
InChIKey: GZFMCKWULIBXNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 7.22, HBA 1, HBD 0, PSA 12.89, QED 0.27
Compound (SMILES): C[n+]1c(CCc2ccc(-c3ccccc3)cc2)cccc1CCc1ccc(-c2ccccc2)cc1
InChIKey: KTBXNBMNRZYNEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.64, ALogP 7.42, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(NC4CCCC4N)nc23)c(C(N)=O)n1
InChIKey: KOYVDTCEECDRKG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.42, ALogP 0.11, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1
InChIKey: SSMUXZNGWKTWKM-RYUDHWBXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.44, ALogP 0.5, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4N)nc23)c(C(N)=O)n1
InChIKey: SSMUXZNGWKTWKM-NEPJUHHUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.44, ALogP 0.5, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1
InChIKey: SSMUXZNGWKTWKM-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.44, ALogP 0.5, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cn1
InChIKey: LHPITDGMNSSFHR-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.42, ALogP 1.4, HBA 8, HBD 3, PSA 115.16, QED 0.65
Compound (SMILES): COCc1nn(C)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12
InChIKey: GVUFSTYAXPSIMY-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 1.54, HBA 9, HBD 3, PSA 124.39, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIKey: LXDDQHJOKPIMHL-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.43, ALogP 1.27, HBA 9, HBD 3, PSA 138.95, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: LAXFSYWLDNVHAQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.42, ALogP 2.42, HBA 8, HBD 3, PSA 115.16, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: OJIZWYHRIATBCQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.43, ALogP 2.33, HBA 8, HBD 3, PSA 115.16, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)C(F)(F)F)n1
InChIKey: WDNTUDCNGIFBAQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.42, ALogP 3.05, HBA 8, HBD 3, PSA 115.16, QED 0.49
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2nnco2)n1
InChIKey: ZXMSQEMNYGSQQI-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.45, ALogP 1.45, HBA 11, HBD 3, PSA 154.08, QED 0.43
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2ccncc2)n1
InChIKey: AFVRNFGFQFNDEH-DLBZAZTESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.5, ALogP 2.46, HBA 9, HBD 3, PSA 128.05, QED 0.44
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2cncnc2)n1
InChIKey: NBFJIKSADALOIT-JKSUJKDBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.49, ALogP 1.85, HBA 10, HBD 3, PSA 140.94, QED 0.43
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(NC4CCCCC4)nc23)c(C(F)(F)F)n1
InChIKey: KJRJNZMCKDISMS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.4, ALogP 3.48, HBA 7, HBD 2, PSA 89.14, QED 0.69
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1
InChIKey: FVLMUMYNWDFCJC-YPMHNXCESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.4, ALogP 2.45, HBA 8, HBD 3, PSA 109.37, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)F)n1
InChIKey: NWMDWLCOCSMMJB-YPMHNXCESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.41, ALogP 2.37, HBA 8, HBD 3, PSA 109.37, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)(F)F)n1
InChIKey: VLHFNGSBSOWHQS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.36, ALogP 1.14, HBA 8, HBD 2, PSA 92.38, QED 0.69
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)F)n1
InChIKey: IGVFLVOSQCTGLJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.37, ALogP 1.06, HBA 8, HBD 2, PSA 92.38, QED 0.71
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: PZUSQKUPRNJJHZ-ZWNOBZJWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.4, ALogP 2.66, HBA 8, HBD 3, PSA 115.16, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: UDSKLPJAJOGGAD-QMTHXVAHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.41, ALogP 2.58, HBA 8, HBD 3, PSA 115.16, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: WVWMFKYDECUCDN-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.4, ALogP 2.66, HBA 8, HBD 3, PSA 115.16, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: HQWSHFAIOYKHOB-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.4, ALogP 2.66, HBA 8, HBD 3, PSA 115.16, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)(F)F)n1
InChIKey: KLEFXFCLFPWNDA-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.37, ALogP 1.91, HBA 8, HBD 2, PSA 106.37, QED 0.6
Compound (SMILES): Cc1ccccc1-c1ccc(C#Cc2cccc(C#Cc3ccc(-c4ccccc4C)cc3)[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: JSCXVIYSYVZCSX-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): Cc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIKey: SOUGBZTWGPKHGV-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): COc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIKey: RGZYVLDMDABDBK-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 506.63, ALogP 6.66, HBA 2, HBD 0, PSA 22.34, QED 0.2
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: BYBKECUVOKLFPJ-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 515.46, ALogP 7.95, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): Cc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DHSPIKQYPLRMDQ-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.63, ALogP 7.26, HBA 0, HBD 0, PSA 3.88, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: HKICHFGDUNWGML-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.63, ALogP 6.66, HBA 2, HBD 0, PSA 22.34, QED 0.2
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: AONRPZKHWLJTQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.57, ALogP 6.06, HBA 2, HBD 2, PSA 44.34, QED 0.24
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: JDSSHQVZUKGBSB-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 515.46, ALogP 7.95, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1Cl
InChIKey: ZISVYNIBYVBIJV-UHFFFAOYSA-N
Target: TNF receptor-associated factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K3
Assay: Inhibition of human TRAF6 interaction with biotinylated RANK peptide by NMR interaction analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 566.44, ALogP 4.14, HBA 8, HBD 2, PSA 123.57, QED 0.35
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1
InChIKey: FMCYOILPKLBTED-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.38, ALogP 1.83, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)C[C@@H](F)C4)nc23)c(C(F)(F)F)n1
InChIKey: BDINNDSKMNVIGU-NXEZZACHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.38, ALogP 1.61, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1
InChIKey: KGUMLEANDLMCCI-QWRGUYRKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.38, ALogP 1.61, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: RRYBKSAFYZHKER-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 563.53, ALogP 4.5, HBA 6, HBD 4, PSA 102.93, QED 0.22
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCCCC3)ccc(O)c2N1
InChIKey: DWLOHNBHLJCOJA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.66, ALogP 3.24, HBA 6, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCCC3)ccc(O)c2N1
InChIKey: PPVKJJRLQMDVHF-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.64, ALogP 2.85, HBA 6, HBD 4, PSA 102.93, QED 0.25
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCC3)ccc(O)c2N1
InChIKey: IBSXQGHOTNRBJM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.61, ALogP 2.46, HBA 6, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCN1CCCC1)C1CCCCC1
InChIKey: MBTWVSILYQXYMM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.53, ALogP 4.36, HBA 4, HBD 2, PSA 47.61, QED 0.41
Compound (SMILES): O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCC1)C1CCCCC1
InChIKey: PXKIJHDHNLAQSA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.56, ALogP 4.75, HBA 4, HBD 2, PSA 47.61, QED 0.36
Compound (SMILES): O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCCC1)C1CCCCC1
InChIKey: ACRRBPSGPZFHQR-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 511.58, ALogP 5.14, HBA 4, HBD 2, PSA 47.61, QED 0.34
Compound (SMILES): O=C1COc2c(cccc2[C@@H](O)CNCCN(C(=O)CCNCCc2ccc(Cl)c(Cl)c2)C2CCCCC2)N1
InChIKey: WVRBXBROEPXZHF-SANMLTNESA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 577.55, ALogP 4.33, HBA 6, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): O=C1COc2c(cccc2[C@H](O)CNCCN(C(=O)CCNCCc2ccc(Cl)c(Cl)c2)C2CCCCC2)N1
InChIKey: WVRBXBROEPXZHF-AREMUKBSSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 577.55, ALogP 4.33, HBA 6, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@@H]1C(C)C
InChIKey: QJWYTKOQCOXTNR-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@H]1C(C)C
InChIKey: QJWYTKOQCOXTNR-XMMPIXPASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@H]2C(C)C)cc1
InChIKey: IYGJJIDDHGARNB-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C(C)C)cc1
InChIKey: IYGJJIDDHGARNB-XMMPIXPASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@H]2C2CCCCC2)cc1
InChIKey: RRHXZTGJYDPQIM-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 4.45, HBA 4, HBD 4, PSA 127.84, QED 0.38