lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(N)ncc2O)cc1
InChIKey: KCTWQOOIUVUMFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.93, ALogP 4.18, HBA 6, HBD 3, PSA 118.2, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncnc(N)c2O)cc1
InChIKey: FRBFFLDWVHPQRO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.93, ALogP 4.18, HBA 6, HBD 3, PSA 118.2, QED 0.57
Compound (SMILES): CN(C)c1ncnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIKey: VTVMCXDMLDRMML-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.99, ALogP 4.67, HBA 6, HBD 2, PSA 95.42, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncc(N3CCOCC3)c2N)cc1
InChIKey: NHIOMLRISKSZIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.04, ALogP 4.31, HBA 7, HBD 2, PSA 110.44, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncnc(CO)c2O)cc1
InChIKey: FQXQNROKDODNHX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.94, ALogP 4.09, HBA 6, HBD 3, PSA 112.41, QED 0.54
Compound (SMILES): CCc1ncnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIKey: AMDPYADVZKWBBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.97, ALogP 5.16, HBA 5, HBD 2, PSA 92.18, QED 0.57
Compound (SMILES): CNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XERBKASFOWODGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.96, ALogP 4.94, HBA 5, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1
InChIKey: ORXVVROJGFXMHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.99, ALogP 4.3, HBA 6, HBD 3, PSA 104.21, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: FLSYFGOXOUTERQ-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.46, ALogP 0.07, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: IHBUAAQQJUSJBO-FQEVSTJZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.56, ALogP 2.03, HBA 5, HBD 3, PSA 129.8, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: RVNMRMAJLWBJLW-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.5, ALogP 0.95, HBA 5, HBD 3, PSA 146.87, QED 0.46
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: UBDNYGASSWMCNM-LMOVPXPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.56, ALogP 1.21, HBA 5, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RXQWBADNAFWGLS-NTISSMGPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.57, ALogP 0.34, HBA 5, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: XACMTSHCLDDRPZ-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.53, ALogP 1.01, HBA 5, HBD 3, PSA 109.57, QED 0.52
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIKey: WFWQGQNDPZKGQW-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: QZXONQZSODVTLZ-HDDHONQVSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 551.3, ALogP -2.08, HBA 14, HBD 7, PSA 263.72, QED 0.11
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: QZXONQZSODVTLZ-QMTFSUPWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 551.3, ALogP -2.08, HBA 14, HBD 7, PSA 263.72, QED 0.11
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: YXRBWHBZDGOXSG-VRCWMGDTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: YXRBWHBZDGOXSG-HXOKTEAESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4)c3)cc2s1
InChIKey: AMKJOZJHIFQMGK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.9, ALogP 5.22, HBA 5, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: FNHRFDMOXHKTPK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.34, ALogP 5.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)Cc4ccccc4)c3)cc2s1
InChIKey: VQQHHCLBHNOQRQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GST-tagged human recombinant RIPK1 incubated for 4 hrs by ADP-glo reagent based assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.92, ALogP 5.15, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(C#N)c4ccccc4)c3)cc2s1
InChIKey: RUGCYCMPTFYHPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction in luminescence signaling by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.92, ALogP 5.65, HBA 6, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CIYFLYZJYHGCHM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.14, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: CNIWZQPSVDYFSY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.17, ALogP 5.44, HBA 10, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
InChIKey: ZVTCEMYLHSLGPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.12, ALogP 4.85, HBA 10, HBD 3, PSA 123.06, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: HNYALCYKOAVIJH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.15, ALogP 5.19, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCNCC1
InChIKey: RWXRJHMNOSYGQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.15, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCN(C)CC1
InChIKey: JCMMWGRBWQRXDR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.18, ALogP 5.44, HBA 10, HBD 2, PSA 114.27, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(CF)CF)cc1C1CCN(C)CC1
InChIKey: HPIMPDFBQNEJQL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 612.15, ALogP 5.34, HBA 10, HBD 2, PSA 114.27, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCN(C)CC1
InChIKey: IFGGCOSWGWXXLV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.08, ALogP 5.55, HBA 10, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(C(F)(F)F)cc1C1CCN(C)CC1
InChIKey: NRWIWXUOGYXDBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.08, ALogP 5.67, HBA 9, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(C(C)C)cc1C1CCN(C)CC1
InChIKey: SFNAHBYPTVZWTD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.17, ALogP 5.77, HBA 9, HBD 2, PSA 105.04, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: KXAMYGHDZLCUNH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.12, ALogP 4.88, HBA 10, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: YAQXMGUVJWQEBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.11, ALogP 5.02, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(Cl)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: OTBFHRYKQAVIFQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 594.57, ALogP 5.54, HBA 10, HBD 2, PSA 114.27, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: KXQIXTSQLBCSPL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 585.13, ALogP 4.75, HBA 11, HBD 2, PSA 138.06, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CNC1
InChIKey: RUCMNKAAZBJVHY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.09, ALogP 4.32, HBA 10, HBD 3, PSA 123.06, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CN(C)C1
InChIKey: KIACLBDTRHULJJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.11, ALogP 4.66, HBA 10, HBD 2, PSA 114.27, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC1
InChIKey: NVAMBYHKVPLGDI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.11, ALogP 4.71, HBA 10, HBD 3, PSA 123.06, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)C1
InChIKey: DZVODHNZQRKXON-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.14, ALogP 5.05, HBA 10, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(C)C)CC1
InChIKey: RODOTKQMQCAMDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.21, ALogP 5.97, HBA 10, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: YZSXPTODDQNZFK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.07, ALogP 4.57, HBA 10, HBD 2, PSA 120.26, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1COC1
InChIKey: TXMUSTLJVOEJMY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.05, ALogP 4.5, HBA 10, HBD 2, PSA 120.26, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1CCN(C)C
InChIKey: ULBKRVUCPLAGRX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.11, ALogP 4.49, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C(=O)C(C)C
InChIKey: QVPNCVHAYLGQMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.08, ALogP 5.22, HBA 10, HBD 2, PSA 128.1, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1S(C)(=O)=O
InChIKey: HLAOWAJZFVQPIU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.08, ALogP 3.79, HBA 11, HBD 2, PSA 145.17, QED 0.4
Compound (SMILES): CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: UGQFQDKDVCYJFV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.07, ALogP 4.13, HBA 10, HBD 3, PSA 140.13, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCCN(C)C1
InChIKey: ZMHAGOARORDFHR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.15, ALogP 5.19, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2
InChIKey: FOCZOWVAISYOAB-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 65670 nM (pChEMBL 4.179999828338623)
Descriptors: MW 534.02, ALogP 5.22, HBA 7, HBD 1, PSA 102.46, QED 0.31
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1
InChIKey: WFSJVHLKSNYJNJ-KUFXBUICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 479.02, ALogP 6.27, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5C)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: VWEJDPREEVXNAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured for 5 mins by automated patch clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 507.57, ALogP 3.62, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(C)c6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UAHOKMYVVUXBQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured for 5 mins by automated patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.57, ALogP 3.62, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: FBCAMKKSSNNCKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured for 5 mins by automated patch clamp assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 521.59, ALogP 3.92, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1
InChIKey: QTUZZGDVIHVSHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: GYCQQTSTDOHQQT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.35, ALogP 4.27, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: WWQZYHBACWHPRN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NCc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: ZLSZDEARRQRWGO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NCc2c(C)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: CNMKNEFBMQWAQL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.83, ALogP 4.22, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: BXZGSIDSJSGAJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.34, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: CDSXVXMUMRBIGJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse CD38
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.69, ALogP 5.21, HBA 3, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): Cc1cc(NCc2c(F)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: IWZDHCYXTXFDQX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.23, ALogP 4.7, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccc(O)cc2)cc1
InChIKey: FHGTUVGVZRNUDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 252.27, ALogP 3.15, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccccc2)cc1
InChIKey: RYNUCFRWRKDYTQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIKey: NKCQURNGRKMMNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Nc1n[nH]c(-c2ccc(O)cc2)c1-c1ccccc1
InChIKey: HSHRVAFOSVHQNQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 251.29, ALogP 3.03, HBA 3, HBD 3, PSA 74.93, QED 0.65
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: LKJIWFIGQMHDPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.25, ALogP 3.43, HBA 3, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccncc2-c2ccc(O)cc2)cc1
InChIKey: FTUOTWYRSQTGOK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: VTDTXABIZXUXME-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.28, ALogP 4.11, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccccc2)cc1F
InChIKey: WQBTWNKSFDRALJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.28, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): Oc1c(F)cc(-c2cnccc2C2CCOCC2)cc1F
InChIKey: VACMZWAHKWHHMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.3, ALogP 3.63, HBA 3, HBD 1, PSA 42.35, QED 0.92
Compound (SMILES): Oc1c(F)cc(-c2cnccc2C2CCNCC2)cc1F
InChIKey: OGRWLDHVLHSNOM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.31, ALogP 3.2, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CC(C)c1ccncc1-c1cc(F)c(O)c(F)c1
InChIKey: HRIBPTNPPPEBMO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 249.26, ALogP 3.86, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): Cc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: RXJKIHBSKCIXKE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 297.3, ALogP 4.71, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: CZIQZFRYLZOTAU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 313.3, ALogP 4.41, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): NCCOc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: SRNVWQXDZWXKFC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.35, ALogP 3.74, HBA 4, HBD 2, PSA 68.37, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2cccc(-c3cn[nH]c3)c2)cc1F
InChIKey: SKGOKFXHVKRTIW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.34, ALogP 4.79, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2cccc(N3CCOCC3)c2)cc1F
InChIKey: JXGRDWXLVXGFGC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CN1CCN(c2cccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)c2)CC1
InChIKey: AJGHEMDMZKKTSJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(F)cc2)cc1F
InChIKey: WEXZHJRBQNKEKT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 301.27, ALogP 4.54, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: UUTIVRONEJLBDK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.3, ALogP 4.71, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: LNVRALGTJWRQTK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.3, ALogP 4.41, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: RTECQFROUMPSQG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 340.33, ALogP 3.76, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCNCC3)cc2)cc1F
InChIKey: VAMWJMVATUYTLB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.4, ALogP 3.81, HBA 4, HBD 2, PSA 48.39, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): COc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cn1
InChIKey: NKBWZEGVHYSODY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.29, ALogP 3.8, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): Oc1c(Cl)cc(-c2cnccc2-c2ccc(F)cc2)cc1Cl
InChIKey: FWJNKYPUQRBACL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.18, ALogP 5.57, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)O6)(CC3)CO4)c2n1
InChIKey: XDXSAIOLICXENL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 507.57, ALogP 3.7, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): CCOC(=O)C1(C)Oc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)nc2NC1=O
InChIKey: UFQVBVOIBAJBPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 579.63, ALogP 3.63, HBA 10, HBD 2, PSA 133.79, QED 0.29
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NC(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JUXXIYAVSKUWCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured for 5 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.52, ALogP 2.95, HBA 8, HBD 2, PSA 124.56, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(N(C)C(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: WLEYNTYCJZCVJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured for 5 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.55, ALogP 3.29, HBA 8, HBD 1, PSA 115.77, QED 0.53
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)cc[nH]1
InChIKey: ALNKCGBLFMOHAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.33, ALogP 1.72, HBA 4, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: ZPBALWYVPVVNDT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.44, ALogP 3.73, HBA 5, HBD 2, PSA 65.62, QED 0.71
Compound (SMILES): CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIKey: GIFPFLKKKQLPLV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.47, ALogP 4.19, HBA 5, HBD 2, PSA 51.63, QED 0.68
Compound (SMILES): CC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIKey: RTHBKFCPLFHNBB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.55, ALogP 5.22, HBA 5, HBD 2, PSA 51.63, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cc(F)c(O)c(F)c3)cn2)cc1
InChIKey: PBZUKXQEJRTGRV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.57, ALogP 6.2, HBA 5, HBD 2, PSA 51.63, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(N)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: HPQKQSNTXXYIDR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.31, ALogP 3.69, HBA 4, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CNc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(C)cc2)n1
InChIKey: SZXVKXAUZJIMFQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.33, ALogP 4.14, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: OEOITLSQKKJYKY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.39, ALogP 4.92, HBA 4, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: KDSPNDQAEMFZQR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.51, ALogP 4.37, HBA 6, HBD 2, PSA 64.52, QED 0.62
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: DTEKTGDVSARYDS-LLVKDONJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76