lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)nc1
InChIKey: PUHPDUWMQYLXGL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)ccn1
InChIKey: CEXOIOZCZIJUDB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1ncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: QIPFIVOJRVNJGF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.31, ALogP 2.27, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: YCOAPRPQZOMOQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIKey: GIMJQFUIPWOZLT-KAMXEHQASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.44, ALogP 1.82, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: MLWLTLXQUBNSAB-XVNBXDOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 328.32, ALogP 2.41, HBA 5, HBD 5, PSA 118.89, QED 0.34
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: NRVVRHQGDLSEKI-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 342.35, ALogP 2.8, HBA 5, HBD 5, PSA 118.89, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)c(NC(=O)C2CC2)c1
InChIKey: IKKDRABNIPPQHE-KRXBUXKQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 354.36, ALogP 2.8, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: DPYXRQRKNCJDAN-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.38, ALogP 3.05, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: WGGYFPMBTSUJLN-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.43, ALogP 3.83, HBA 5, HBD 5, PSA 118.89, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2 receptor by radioligand displacement assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-KJHFVECLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human bradykinin B2 receptor by radioligand displacement assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1282.48
Compound (SMILES): COc1cccc(-c2ncccn2)c1
InChIKey: WKBXGYLBOOBRIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 186.21, ALogP 2.15, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FYRYKOQBRXRWER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1OC
InChIKey: VGQKWMLIBUTHGG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.27, ALogP 5.08, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1Cl
InChIKey: ZXJNDVSSCQNDKU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.21, ALogP 4.46, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)cc1
InChIKey: MYQIHNYHDLUIKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(C)cc3)n2)c1
InChIKey: IXGJRRIVPCCDJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: KUJKXFLOPNXLFC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: NKYIAXKNVVZWJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.76, ALogP 3.8, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)cc1
InChIKey: HGFVVOJHVXTTBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(OC)c3)n2)cc1
InChIKey: BOXKONKOPKHPST-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: OFLIERYFTMBNIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIKey: SZWWHSBHHLMDJG-PDGQHHTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 41.97 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.43, ALogP 1.73, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1
InChIKey: NRZULVDETFUDRS-ZSOIEALJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.33, ALogP 2.69, HBA 6, HBD 3, PSA 121.85, QED 0.62
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PPOBXYNASSSNJU-UYRXBGFRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 27.16 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.47, ALogP 1.89, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 153.18 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: FARYOKAWTPICDA-WCTLISOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 33.13 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.43, ALogP 2.7, HBA 4, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: PCXIRNWRIJAIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 33.92 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.39, ALogP 1.24, HBA 5, HBD 2, PSA 126.64, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1
InChIKey: YNFOLILQKBBXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 3873 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.44, ALogP 1.85, HBA 5, HBD 3, PSA 135.43, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJPYOZQQKOPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 670.72 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.86, ALogP 2.33, HBA 4, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIKey: LDMWUUPBLBFGSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 48.09 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.3, ALogP 1.52, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NWKIKRYRNPYMHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 12.54 nM (pChEMBL 7.900000095367432)
Descriptors: MW 322.39, ALogP 1.96, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1
InChIKey: ASVVGQURNHNITH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 808.81 nM (pChEMBL 6.090000152587891)
Descriptors: MW 253.28, ALogP 0.45, HBA 4, HBD 1, PSA 92.83, QED 0.83
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: HFCJAKGWADMYJC-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 309.38, ALogP 2.29, HBA 6, HBD 2, PSA 95.21, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: TVLSXEPGCCBBSS-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.43, ALogP 3.32, HBA 6, HBD 2, PSA 97.72, QED 0.73
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: AJFDBHJWPGNNPF-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.35, ALogP 2.15, HBA 6, HBD 2, PSA 97.72, QED 0.76
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: KBIOXAMJWIQCDK-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.43, ALogP 2.95, HBA 5, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: TVVCYONNWZJIJD-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.4, ALogP 2.93, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: MAOJWRIAIOAPKQ-RKDXNWHRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 300.32, ALogP 1.76, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: FTLROPWDJQBELG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.41, ALogP 3.14, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BSDAVOOPCQRDNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 86.42, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: SAKCDYZVSDEMRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.38, ALogP 0.9, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1
InChIKey: LCRYPUUOTORNEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.4, ALogP 2.54, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: LUFSKXSIFUDHFT-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.43, ALogP 1.57, HBA 6, HBD 1, PSA 82.94, QED 0.76
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
InChIKey: DHTZDRXBWBOPQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 309.38, ALogP 2.03, HBA 6, HBD 1, PSA 86.42, QED 0.8
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: AATBKSLPLAFVJV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 334.41, ALogP 1.08, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1
InChIKey: PJXNQWVTONZJKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 242.29, ALogP 1.23, HBA 5, HBD 2, PSA 71.42, QED 0.67
Compound (SMILES): c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1
InChIKey: ZODVJWILUBTSPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 256.31, ALogP 1.31, HBA 5, HBD 2, PSA 71.42, QED 0.72
Compound (SMILES): F[C@H]1CNCC[C@H]1n1nnc2cnc3[nH]ccc3c21
InChIKey: BIWCELRLKBXHKJ-WCBMZHEXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.28, ALogP 1.18, HBA 5, HBD 2, PSA 71.42, QED 0.69
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1nnc2cnc3[nH]ccc3c21
InChIKey: BIWCELRLKBXHKJ-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 260.28, ALogP 1.18, HBA 5, HBD 2, PSA 71.42, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BOSVNYKKFYBKJG-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 256.31, ALogP 1.75, HBA 5, HBD 2, PSA 85.41, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: RCVCCGGWXOBZLD-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 257.3, ALogP 1.78, HBA 5, HBD 2, PSA 79.62, QED 0.7
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: COGIAVJREKAVDL-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 309.33, ALogP 1.38, HBA 6, HBD 1, PSA 103.49, QED 0.77
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: HGJNMNJIGZNLEP-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.41, ALogP 3.14, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: GWRSATNRNFYMDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.61, ALogP 3.55, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIKey: JFRNFMQDZRWAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: In Vitro Plk1Binding Assay: In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.
Measurement: Kd = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1
InChIKey: ROEDSIOKFGAIQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 83.04, QED 0.86
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C#N)CC2)n1
InChIKey: SDLHNHJUCRBYLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.44, ALogP 1.63, HBA 7, HBD 2, PSA 106.83, QED 0.83
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1
InChIKey: VOMILUPVYJHBMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.42, ALogP 2.91, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1
InChIKey: TZYZYEHSCMXUFK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.45, ALogP 2.78, HBA 7, HBD 2, PSA 92.27, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-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 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(C2CCCCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: QTWZLGJMQCNKFJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.55, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): CNc1nc(-c2ccccc2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VXEBYYIBCRVIML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.5, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): Cc1nc(N(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MRNZGPHTJGXLIK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.45, ALogP 2.8, HBA 6, HBD 1, PSA 74.25, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: JQHCYQUHJQOVNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.48, ALogP 3.55, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MVEYHUFYLLSGSR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.49, ALogP 2.57, HBA 7, HBD 1, PSA 83.48, QED 0.73
Compound (SMILES): COCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VCAFWROPVHDKHI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.48, ALogP 2.79, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CNc1nc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: PEQMLSNZUIKHCQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: DCGXKAZNJBHAKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(C)n1
InChIKey: RTBQCHQUSCVRES-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc(C)n1
InChIKey: DPCAWOVKSIPFGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)c1
InChIKey: FVBGMVCGCLYUPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: HAHVDBKHQBUXEI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)c1
InChIKey: DFPRUHMBCYYPQC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.46, ALogP 4.59, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1
InChIKey: JKZIOOYJOLTGOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C)CC2)n1
InChIKey: IDWDVOICHIEHPL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 2.06, HBA 6, HBD 2, PSA 83.04, QED 0.86
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC)CC2)n1
InChIKey: YKXLBDISPSRBNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.46, ALogP 1.76, HBA 7, HBD 2, PSA 92.27, QED 0.8
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3cccc(OC(F)(F)F)c3)CC2)n1
InChIKey: JGRJKDQTCBELIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: YBUNCLGRFGHETR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): CNc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: NISUNIYWKLJOMA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.44, ALogP 2.51, HBA 7, HBD 3, PSA 95.07, QED 0.66
Compound (SMILES): CNc1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: UYEJCGAKJFSMMY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.57, ALogP 2.46, HBA 8, HBD 2, PSA 89.52, QED 0.55
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: BUWQYHYHSQTERY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.43, ALogP 2.77, HBA 6, HBD 2, PSA 83.04, QED 0.79
Compound (SMILES): CCc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: SEBKLSNTRNFDMI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.45, ALogP 3.03, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QTUUSRHXDAHSAU-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.55, ALogP 2.34, HBA 9, HBD 2, PSA 119.23, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1F
InChIKey: KTOKXVPNYXPKBQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.36, ALogP 3.64, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1C
InChIKey: ZEODBGLFVGZFRX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 3.81, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl
InChIKey: MYCTYVPWNJZLME-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.87, ALogP 4.84, HBA 4, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): Cc1nc(-c2cccnc2)nc(NCc2ccccc2)c1Cl
InChIKey: IMCQHMXFPWWXDL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.79, ALogP 4.11, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl
InChIKey: MAVZBFPQRABQFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.84, ALogP 4.79, HBA 4, HBD 0, PSA 38.67, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N(C)Cc2ccccc2)c1Cl
InChIKey: OLXMMONMZJCVPR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.81, ALogP 4.14, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccn2)nc(C)c1Cl
InChIKey: XQVVWZJJBRCXOY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.69, ALogP 2.54, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl
InChIKey: BDLJLGRTYOMPEG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIKey: NKOKQUJHLXEFFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.33, ALogP 5.65, HBA 6, HBD 1, PSA 66.83, QED 0.52
Compound (SMILES): Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 256.35, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: MPAZWRVTQIDWSL-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.72, ALogP 2.71, HBA 9, HBD 2, PSA 126.29, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: INYGRZCFSWSMOQ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.71, ALogP 1.77, HBA 9, HBD 2, PSA 129.53, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: XGTBIGDWHOVXDS-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.66, ALogP 2.26, HBA 9, HBD 2, PSA 136.25, QED 0.47