lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNC(C(=O)O)CO4)no2)cc1Cl
InChIKey: KPBGVOOPVZPWDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.86, ALogP 3.78, HBA 7, HBD 2, PSA 106.71, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNC(CCC(=O)O)CO4)no2)cc1Cl
InChIKey: UVIAJODDWDHGBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.91, ALogP 4.56, HBA 7, HBD 2, PSA 106.71, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4CCC(=O)O)no2)cc1Cl
InChIKey: ZOYLRTXMJQGKKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.91, ALogP 4.73, HBA 7, HBD 2, PSA 106.71, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: JGULSJDDKPAOOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.94, ALogP 5.12, HBA 7, HBD 2, PSA 106.71, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)O)cc5c4c3)cc2)CC1
InChIKey: AVGXCPYDUVBUKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 387.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.35, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
InChIKey: PVRJSOWSQUNARV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.44, ALogP 3.4, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIKey: PNFSAIKBTUBIOW-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 260.34, ALogP 2.28, HBA 4, HBD 2, PSA 72.42, QED 0.89
Compound (SMILES): CC1(C)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: OJOPEZPLUQZWLY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 272.35, ALogP 2.42, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIKey: PNFSAIKBTUBIOW-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 260.34, ALogP 2.28, HBA 4, HBD 2, PSA 72.42, QED 0.89
Compound (SMILES): CC1(C)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: OJOPEZPLUQZWLY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 272.35, ALogP 2.42, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): NC(=O)c1cnn2cccc2c1NC1CCCC1
InChIKey: ZBSVAMAKPQOWFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 244.3, ALogP 1.79, HBA 4, HBD 2, PSA 72.42, QED 0.86
Compound (SMILES): CC1(C)[C@@H](O)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: NQMVPZBPGADIQN-NEPJUHHUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.35, ALogP 1.39, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CC1(C)[C@H](O)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: NQMVPZBPGADIQN-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.35, ALogP 1.39, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)O
InChIKey: POBDSPXBIIAMTG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)O
InChIKey: POBDSPXBIIAMTG-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)N
InChIKey: CLYUZZLJBLEOOA-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)N
InChIKey: CLYUZZLJBLEOOA-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by filter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): C[C@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-BXUZGUMPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-IUODEOHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-IUODEOHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-SMDDNHRTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-BXUZGUMPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) bycaliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): O=c1cc(CCO)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: LIUUMEZHQQFRAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 330.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=c1cc(CCCl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: GLIOHWRSLRFKJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 349.21, ALogP 4.81, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): NC(=O)CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: VSMMILQOOIJQNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.79, ALogP 3.44, HBA 4, HBD 1, PSA 82.53, QED 0.68
Compound (SMILES): NC(=O)CNc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JICZPIPVPOAXQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 358.78, ALogP 2.92, HBA 5, HBD 2, PSA 94.56, QED 0.66
Compound (SMILES): O=C(CCl)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GTASAMASJLVHTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.21, ALogP 4.2, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): COc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: YVRDRPULJUBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.39, ALogP 3.63, HBA 6, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
InChIKey: AWIYENNAQNLAIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.36, ALogP 3.53, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): CCCOc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: VSLMTCQATYFISV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.44, ALogP 4.41, HBA 6, HBD 0, PSA 66.49, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: GBHJIQHETMVFEI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.44, ALogP 4.4, HBA 6, HBD 0, PSA 66.49, QED 0.44
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCCc3ccccc3)cc2o1
InChIKey: IJLZGVSYWKRHDG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 346.39, ALogP 3.66, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): COc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1OC
InChIKey: PTUQCGLQQXQJTC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.41, ALogP 3.63, HBA 7, HBD 0, PSA 75.72, QED 0.45
Compound (SMILES): COc1cc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: XZPXPOMFAVMLND-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.44, ALogP 3.64, HBA 8, HBD 0, PSA 84.95, QED 0.4
Compound (SMILES): O=C(Cn1ccnc1)c1cccc(OCc2ccccc2)c1
InChIKey: SAFQGPPQYJBSGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 292.34, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2ccccc2)cc1
InChIKey: UEGZYLZJTBGZHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 292.34, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1
InChIKey: NKEIHIVPCRJXRP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.33, ALogP 4.24, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: QZNDMLVGBBEGFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.34, ALogP 3.25, HBA 6, HBD 0, PSA 87.26, QED 0.38
Compound (SMILES): N#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1
InChIKey: SCEMFZFICLOMHW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.35, ALogP 3.22, HBA 5, HBD 0, PSA 67.91, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XGCWOEMEEDZFNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.33, ALogP 4.24, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccnc2)cc1
InChIKey: RREMZBZSESFIKG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 293.33, ALogP 2.74, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: JPPZQBFIHPEKKB-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.34, ALogP 4.09, HBA 6, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(Nc3ccnn3C)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: UFPJNNFZCVYLKA-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.34, ALogP 4.09, HBA 6, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: LWJQJBOPDYTMKC-KLNDKWMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.59, ALogP 2.97, HBA 8, HBD 3, PSA 104.39, QED 0.45
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: HKWYAXWRNXVBPN-VWKWMHJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 556.66, ALogP 3.75, HBA 8, HBD 3, PSA 104.39, QED 0.38
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1
InChIKey: GJAHMBFLWRYELA-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.42, ALogP 0.53, HBA 5, HBD 2, PSA 111.29, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CKMFTSBBYPXJFT-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: OHJASJJMGQDYNR-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.36, ALogP 1.8, HBA 7, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: NXGHLOHFUASLGZ-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.48, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1
InChIKey: YPZUCWRGPJUFCO-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 523.5, ALogP 2.45, HBA 11, HBD 0, PSA 138.34, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2C#N)cn1
InChIKey: XLBVREOEQLOFGF-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.42, ALogP 2.92, HBA 10, HBD 0, PSA 127.99, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: OKBIYBZBOXQZAS-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.49, ALogP 2.58, HBA 10, HBD 0, PSA 114.55, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2)cn1
InChIKey: IDFYVOMBWZBNGK-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.51, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2F)cn1
InChIKey: DJPAKBMZZYZGIM-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.4, ALogP 3.18, HBA 9, HBD 0, PSA 104.2, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(-n3cnnn3)cc2F)cn1
InChIKey: AVUCFLHYBFWMSM-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.42, ALogP 2.29, HBA 12, HBD 0, PSA 124.01, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: IXIWGIOCETWRTM-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
InChIKey: UTOPRESBQKAWRB-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.48, ALogP 2.65, HBA 11, HBD 0, PSA 123.78, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1
InChIKey: WCQOTOGCXLWYJC-AUJFFYSJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.51, ALogP 3.19, HBA 9, HBD 0, PSA 103.47, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1
InChIKey: CDEAEZQLBRDDDP-OYDRJWEHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.52, ALogP 3.49, HBA 10, HBD 1, PSA 121.33, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: XCGRMHQPVVAZAS-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.48, ALogP 2.72, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1
InChIKey: CMPJIODIHHCIRU-AUJFFYSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.51, ALogP 3.19, HBA 9, HBD 0, PSA 103.47, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1
InChIKey: ZNZDMMQGUVVHRV-OYDRJWEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.52, ALogP 3.49, HBA 10, HBD 1, PSA 121.33, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(N=S(C)(C)=O)cc2F)cn1
InChIKey: XHLVPOJFTMKAHC-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.52, ALogP 3.67, HBA 10, HBD 0, PSA 109.84, QED 0.44
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: APOAEXWNXLHNHP-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.54, ALogP 2.72, HBA 9, HBD 0, PSA 111.16, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
InChIKey: WEUUMZLPXYLJKY-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.51, ALogP 2.51, HBA 10, HBD 0, PSA 120.39, QED 0.37
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: GHPSDAPCCXIXEV-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.52, ALogP 2.58, HBA 9, HBD 0, PSA 111.16, QED 0.5
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIKey: HGOCZXVINVMQGD-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.59, ALogP 2.96, HBA 10, HBD 0, PSA 114.55, QED 0.45
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIKey: HCOCJWJTYDDBRV-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp based electrophysiology method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 490.56, ALogP 2.82, HBA 10, HBD 0, PSA 114.55, QED 0.49
Compound (SMILES): OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21
InChIKey: LJWMTSMUQJNHOC-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 383.5, ALogP 4.47, HBA 3, HBD 3, PSA 52.98, QED 0.36
Compound (SMILES): COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O
InChIKey: MBPWFMBRNJJXFY-LBPRGKRZSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.67, ALogP 2.86, HBA 11, HBD 3, PSA 155.34, QED 0.21
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nccc(N)n1
InChIKey: NYQACQFVQLHRLI-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 460.63, ALogP 4.59, HBA 9, HBD 2, PSA 103.38, QED 0.33
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1
InChIKey: VSEGZQPURWAQMY-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.64, ALogP 4.17, HBA 10, HBD 3, PSA 129.4, QED 0.29
Compound (SMILES): CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIKey: MGRJEGAUWXSZGM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.6, ALogP 4.93, HBA 9, HBD 2, PSA 109.17, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIKey: PLRSHXVGFPURIR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 435.55, ALogP 4.28, HBA 9, HBD 2, PSA 109.17, QED 0.4
Compound (SMILES): CCOc1cc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
InChIKey: LCIRQJMVFQSFQG-KRWDZBQOSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 5632 nM (pChEMBL 5.25)
Descriptors: MW 549.72, ALogP 4.38, HBA 12, HBD 2, PSA 136.86, QED 0.15
Compound (SMILES): CCOc1cc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
InChIKey: LCIRQJMVFQSFQG-QGZVFWFLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 549.72, ALogP 4.38, HBA 12, HBD 2, PSA 136.86, QED 0.15
Compound (SMILES): COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O
InChIKey: MBPWFMBRNJJXFY-GFCCVEGCSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 510.67, ALogP 2.86, HBA 11, HBD 3, PSA 155.34, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIKey: BMLRTLPESFVXBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: VJMYWLHHQXMODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: UVSLSTOAZHUYRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2cn1
InChIKey: OTTGJZVMJFEQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4n3C)CC2)c1
InChIKey: KXFNVJFOSNKNAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.56, ALogP 3.52, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3c[nH]c4ccccc34)CC2)c1
InChIKey: FJYOWAGOWYSGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIKey: DMVANBWXLUGNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.5, ALogP 4.52, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1
InChIKey: PECNNRFECBMDBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.48, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: VAFZNMGNFLJSPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)n1
InChIKey: RIHMIJGXAWWJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.5, ALogP 3.47, HBA 5, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: QCMWJZZSCGOICB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 502.51, ALogP 3.74, HBA 6, HBD 0, PSA 61.68, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: LFUKSJMPHXRAHE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.5, ALogP 4.83, HBA 5, HBD 0, PSA 58.44, QED 0.56