lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3cccc4cccnc34)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: UJPOOIUOVCPCTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.48, ALogP 4.91, HBA 7, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3F)c12
InChIKey: JCZOIJULGKPMDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.4, ALogP 4.29, HBA 6, HBD 1, PSA 85.94, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3C(C)(C)C)c12
InChIKey: VOXWVXCIJOFLCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.52, ALogP 5.44, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
InChIKey: VYWGWQXJWULHNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.44, ALogP 4.21, HBA 6, HBD 1, PSA 85.94, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
InChIKey: BZNFHPBYRCLAHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) using biotinylated tetra-acetylated Histone H4 peptide as substrate and measured for 1 hrs by TR-FRET assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FCQKXMKELLUTAY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VQNRDEXAKNAZTQ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VHYFSZXXVNRARV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cscc23)cc1
InChIKey: HIQSWPMUNKYMHE-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cscc12
InChIKey: PKMITZKQGGMYHI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3ccsc23)cc1
InChIKey: GAZLCQLGBUPWQG-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2ccsc12
InChIKey: QUQCDJVOANWCBN-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2scnc12
InChIKey: HUUCRJKCBZDCKY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3n3cccc23)cc1
InChIKey: ULDSFJCLLURBJV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 326.36, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.53
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: NEJSXCPIDIEJKT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: CPFUAFFNZAQNIL-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.35, ALogP 4.16, HBA 5, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12
InChIKey: DWRQBWXBAGAKJH-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.34, ALogP 3.55, HBA 6, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccsc3c2c1
InChIKey: QSTDMPARCWMFIJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCOCC3)c3ccsc3c2c1
InChIKey: KLSMNUWOPFTNED-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1ccc(CNc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HKOWJFORUXHTHX-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 357.44, ALogP 4.85, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cncc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: BHNFVXISRPMSCV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(Nc3ccncc3)c3ccsc3c2c1
InChIKey: MOSRYOLZKZQPJM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: QISQRPRJLVQNKR-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: ZZFSRGVIDIVGQO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: JKSFANMDRYVNBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.86, ALogP 5.34, HBA 6, HBD 3, PSA 86.72, QED 0.36
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: BLPVXPWSPTYNPS-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.85, ALogP 5.77, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1Cl
InChIKey: JXGOFCNAXBWAJO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.89, ALogP 5.64, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): Fc1cc(F)cc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HXRPIJWBXRRJAP-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: LFARYXBOQBLUCT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.86, ALogP 6.53, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: FVGBFIJGKRDTEZ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HSBXTJAEFSRBOW-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(F)c1
InChIKey: LFCJJXBBLSJUTJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1F
InChIKey: NSYYGKLWUGNCHP-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: YCYQZQOOPFPJAO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HTDBXCBZQPTDQB-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: PUUIFRIHCXPFEM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HBIPPWQOAJGLJC-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.54, ALogP 4.92, HBA 7, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: MPKGZYZIJRTCNU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.41, ALogP 6, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: DCHLKSOMTRDQCG-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.43, ALogP 4.85, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: CYOIVDLXCFCOCJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.44, ALogP 4.96, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FPGQJZNMSHOCKW-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.44, ALogP 4.08, HBA 6, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: KLARKHWRPZGSDO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.82, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: QBBDBUVPJDYPLQ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.83, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: IXPYOFCXANNZML-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): Cc1cc2c(Nc3ccccc3F)nc3c(-c4nnc[nH]4)cccc3c2s1
InChIKey: GIFPOJWPSWZZCJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.43, ALogP 5.43, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: FVSUKLKFSDSIEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 297.38, ALogP 4, HBA 3, HBD 3, PSA 64.7, QED 0.52
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: OHAIFZDRLDEOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 1101.3 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.44, ALogP 4.78, HBA 3, HBD 3, PSA 64.7, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: PVCKRSKEOOWVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 454.6, ALogP 4.49, HBA 6, HBD 3, PSA 86.4, QED 0.37
Compound (SMILES): CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: LXMWGYNOGUKODT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 3178.4 nM (pChEMBL 5.5)
Descriptors: MW 431.56, ALogP 6.46, HBA 4, HBD 3, PSA 73.93, QED 0.29
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(F)F)sc34)[nH]c2c1
InChIKey: CQZZZUNOWZUNNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.44, ALogP 5.72, HBA 3, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(-c5ccccc5)sc34)[nH]c2c1
InChIKey: YBKODNZGBUDZRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 401.54, ALogP 6.45, HBA 3, HBD 3, PSA 64.7, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: PVWARCUAQYLFQN-RUDMXATFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 472.47, ALogP 4.45, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: LJPAFJGPXZHKBA-NYYWCZLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 462.98, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)F)cc3)cc12
InChIKey: PUPGMBFYNMNZOA-NYYWCZLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.54, ALogP 5.27, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1
InChIKey: ZKIFWXXJISFGDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.85, ALogP 3.56, HBA 6, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIKey: XPMQWMAEFFQIRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.3, ALogP 4.22, HBA 6, HBD 1, PSA 77.83, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): COc1cccc2c(-c3nsc(CN4CCN(CC(N)=O)CC4)n3)cn(CC3CCOCC3)c12
InChIKey: QBAABUOLEVHSGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.63, ALogP 2.2, HBA 9, HBD 1, PSA 98.74, QED 0.52
Compound (SMILES): O=C(NCCO)[C@H]1CCCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)C1
InChIKey: KBIPIYSFMKEKGV-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.15, ALogP 2.96, HBA 9, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.98, ALogP 2.37, HBA 8, HBD 1, PSA 102.65, QED 0.56
Compound (SMILES): COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: AYPYBHONFLZDMF-BJMVGYQFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494, ALogP 3.97, HBA 6, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: ZJGPYSQTJSMQNL-BHYZAODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK-2 from rat CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 649.8, ALogP 6.72, HBA 6, HBD 1, PSA 100.01, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C/I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-SYZQJQIISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-TVPGTPATSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
InChIKey: SYRRIFTXJYXCIX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 587.71, ALogP 3.35, HBA 6, HBD 0, PSA 96.46, QED 0.45
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: IFXKITZDCPUFFU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.43, ALogP 1.35, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha E545K mutant using [gamma33P]ATP by filter binding assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
InChIKey: FKMCCIFWUAKGRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.39, ALogP -0.52, HBA 9, HBD 2, PSA 122.49, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FLZJMDDNGUIYDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human N-terminal GST-tagged mTOR assessed as phosphorylated 4EBP1 by TR-FRET assay
Measurement: IC50 = 6309 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FAVRBEXAAWYPRQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.7, ALogP 3.01, HBA 6, HBD 0, PSA 96.46, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(O)c2)CC1
InChIKey: LIABWJWBDLOQQY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.67, ALogP 2.71, HBA 6, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: JERUPDZCEQJOGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.26, ALogP 2.39, HBA 7, HBD 0, PSA 64.66, QED 0.68
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: QZBWMSUPQAMTOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.33, ALogP 2.8, HBA 8, HBD 0, PSA 64.66, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c(C3CC3)nn12
InChIKey: KTMLCPCWNLTDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.3, ALogP 2.96, HBA 7, HBD 0, PSA 64.66, QED 0.65