lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)c2c(N)ncnc21
InChIKey: JCUSVFKWUQBVHH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.43, ALogP 3.77, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12
InChIKey: OYPSWGQEIRWPRG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.42, ALogP 4.4, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: VNDDOAWIHYNTOI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.58, ALogP 5.74, HBA 5, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): Nc1ncc(-c2ccncc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: IJDWVHBBYQCFIF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.58, ALogP 5.74, HBA 5, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): Nc1ncc(C2CCNCC2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: LCRXWSJBFYHPTM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.63, ALogP 5.14, HBA 5, HBD 2, PSA 71.25, QED 0.43
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: NXZHFEXEUNSRPZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.56, ALogP 5.07, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIKey: LIGGMBSSOOVGAE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.58, ALogP 5.08, HBA 6, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: ZDMNFWRMUCKWCS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 385.49, ALogP 4.68, HBA 4, HBD 1, PSA 59.22, QED 0.56
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIKey: YDRLBYPQASBCQA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.47, ALogP 4.96, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIKey: VAMLDTHVKNLBIL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.46, ALogP 4.35, HBA 5, HBD 1, PSA 72.11, QED 0.53
Compound (SMILES): Nc1ncnc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIKey: VODMNNHLALPLST-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 406.39, ALogP 3.88, HBA 5, HBD 1, PSA 85.25, QED 0.56
Compound (SMILES): Nc1nccc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIKey: XSKKJZREOBORCM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.4, ALogP 4.49, HBA 4, HBD 1, PSA 72.36, QED 0.55
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIKey: MOGOTLONLODTPO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.42, ALogP 3.02, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChIKey: NAVYMHNQQHXBIP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.44, ALogP 3.63, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2F)c2c(N)ncnc21
InChIKey: YQUIIWKHVCZVMZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.45, ALogP 3.49, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21
InChIKey: IUQGBQGTWOTQOS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.45, ALogP 3.49, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)c2c(N)ncnc21
InChIKey: GLWXZSGYBQBVEI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 401.45, ALogP 3.49, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)N1CCc2cc(-c3cn(C)c4ncnc(N)c34)ccc21
InChIKey: RHJIUZMDTSMYFE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.48, ALogP 3.66, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)c1
InChIKey: AMQHYFMNSQHFAH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.48, ALogP 3.66, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)cc1
InChIKey: NEIQAGHTFXGFSZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 397.48, ALogP 3.66, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(CCO)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIKey: HTNUQAVTAPNVEC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human A549 cells by TRAP-LIG assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 710.89, ALogP 4.3, HBA 10, HBD 4, PSA 117.26, QED 0.18
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIKey: BQHSBLWTTZFILH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human A549 cells by TRAP-LIG assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 650.83, ALogP 5.57, HBA 8, HBD 2, PSA 76.8, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIKey: UZBJTIHLHSHYEL-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.59, ALogP 2.13, HBA 10, HBD 5, PSA 160.44, QED 0.22
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: ROHQGHWNUHVBHY-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity at human recombinant DOT1L catalytic domain amino acid (1 to 472)-nucleosome complex by isothermal titration calorimetric assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 554.7, ALogP 2.71, HBA 10, HBD 5, PSA 149.69, QED 0.24
Compound (SMILES): C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: IBFBTAMLGWTKQS-ZYWWQZICSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 580.73, ALogP 3.26, HBA 10, HBD 5, PSA 149.69, QED 0.16
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CKMLVERJYCAQQK-DWCTZGTLSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 630.79, ALogP 4.28, HBA 10, HBD 5, PSA 149.69, QED 0.14
Compound (SMILES): Nc1cccc(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: NDGWFCVAYOISNC-XNIJJKJLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.43, ALogP 0.4, HBA 10, HBD 4, PSA 145.33, QED 0.38
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GEJILRRXJVSBCM-TWBCTODHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.45, ALogP -0.98, HBA 11, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YLLRVQFVEDAERU-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.48, ALogP -0.42, HBA 11, HBD 5, PSA 168.64, QED 0.25
Compound (SMILES): N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: ZGJZTYKDACSUAH-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.48, ALogP -0.44, HBA 11, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: PIXRNBIRAKIAAQ-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.5, ALogP -0.2, HBA 11, HBD 5, PSA 168.64, QED 0.34
Compound (SMILES): CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LRLGTRVNQMXETN-YRGUDCOPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.53, ALogP 0.19, HBA 11, HBD 5, PSA 168.64, QED 0.3
Compound (SMILES): CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RGQDCOOFCFXCEU-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.53, ALogP 0.19, HBA 11, HBD 5, PSA 168.64, QED 0.36
Compound (SMILES): CC(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: KSUPOXQBFMCMDY-URQYDQELSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.55, ALogP 0.44, HBA 11, HBD 5, PSA 168.64, QED 0.3
Compound (SMILES): CC(C)(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IWCZXZHRKJEEEG-YRGUDCOPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.55, ALogP 0.44, HBA 11, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: LCMRXADLVDEDPG-SWQDORGXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.54, ALogP 0.59, HBA 11, HBD 5, PSA 168.64, QED 0.26
Compound (SMILES): NCCCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MSHFOWYMHIZSJV-QYVSTXNMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP -2.03, HBA 10, HBD 5, PSA 157.36, QED 0.38
Compound (SMILES): C#CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WYZJLWUBEMXBJJ-QYVSTXNMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP -1.75, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: OTADGXGGNIAKDM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 HAT domain using Histone H4(1-20) substrate assessed as inhibition of histone acetyltransferase activity after 10 mins by liquid scintillation counting
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.59, ALogP 7.14, HBA 5, HBD 4, PSA 115.73, QED 0.13
Compound (SMILES): O=C(NN=C1C=CC(=NOS(=O)(=O)c2ccccc2)C=C1)c1cc2ccccc2cc1O
InChIKey: RXNFTGOAZGNBAW-VEAPLJLUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4(1-20) substrate preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.47, ALogP 3.52, HBA 7, HBD 2, PSA 117.42, QED 0.46
Compound (SMILES): Cn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: JOBGEKFFHGDIPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.27, ALogP 2.14, HBA 5, HBD 0, PSA 65.1, QED 0.36
Compound (SMILES): CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: OLMCRMDNVNNUDW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.29, ALogP 2.63, HBA 5, HBD 0, PSA 65.1, QED 0.4
Compound (SMILES): CCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: JAQVAZNTWKPAOQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 3.02, HBA 5, HBD 0, PSA 65.1, QED 0.42
Compound (SMILES): C=CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: ZHFZFWQLQPTIEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 304.31, ALogP 2.79, HBA 5, HBD 0, PSA 65.1, QED 0.32
Compound (SMILES): CCCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: NFAIWDNFDFFELA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.35, ALogP 3.41, HBA 5, HBD 0, PSA 65.1, QED 0.43
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1C1CCCCC1
InChIKey: BMOMWOOGZDLKOU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 346.39, ALogP 4.11, HBA 5, HBD 0, PSA 65.1, QED 0.38
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1Cc1ccccc1
InChIKey: JURXTEOHXWYXJH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 3.66, HBA 5, HBD 0, PSA 65.1, QED 0.36
Compound (SMILES): Cn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: OUKQVTIAGSETEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 228.21, ALogP 0.99, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): CCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: BXYUXUYCOVWAHD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.23, ALogP 1.47, HBA 5, HBD 0, PSA 65.1, QED 0.61
Compound (SMILES): CCCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: JAGRBAMWVKDHKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.26, ALogP 1.86, HBA 5, HBD 0, PSA 65.1, QED 0.66
Compound (SMILES): CCCCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: CSIRECVJZHJYBL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.29, ALogP 2.25, HBA 5, HBD 0, PSA 65.1, QED 0.68
Compound (SMILES): CC(=O)NCc1cccc(COc2nc(N)nc3[nH]cnc23)c1
InChIKey: AZYZDBZLSSRIBX-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 312.33, ALogP 1.15, HBA 6, HBD 3, PSA 118.81, QED 0.65
Compound (SMILES): CN(C)Cc1cccc(COc2nc(N)nc3[nH]cnc23)c1
InChIKey: SGMHYUAQYLJKMP-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.35, ALogP 1.58, HBA 6, HBD 2, PSA 92.95, QED 0.74
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C[C@@]2(C)CC[C@@H]3[C@@H]2[C@H]2[C@@H](CC[C@@]3(C)O)C2(C)C)c1O
InChIKey: FIAVDQNPFGKTBO-WQHFGFHISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET by ELISA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.62, ALogP 5.24, HBA 6, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: SHRVEEBUQYOBLS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.49, ALogP 4.54, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
InChIKey: MODWRRKHFAUNLX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase Y296A mutant using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.24, HBA 6, HBD 1, PSA 69.93, QED 0.63
Compound (SMILES): Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CCNCC3)c12
InChIKey: QVBWWXFSCCHYFK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1A2
Assay: Inhibition of Plasmodium vivax wild type N-myristoyltransferase Y211A mutant using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 389.45, ALogP 4.51, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): Cc1c(C(=O)/C=C/c2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: KBIFWZQIMFMMRS-ZHACJKMWSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.44, ALogP 4.77, HBA 4, HBD 1, PSA 51.47, QED 0.53
Compound (SMILES): Cc1c(COCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: HLXLCGZDGHZPHU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 4.59, HBA 4, HBD 1, PSA 43.63, QED 0.71
Compound (SMILES): Cc1c(C(=O)CCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: ZUAGYVKWPGUWFU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 363.46, ALogP 4.69, HBA 4, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): Cc1c(COc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: ZETIQSRDVYMNKW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.42, ALogP 4.45, HBA 4, HBD 1, PSA 43.63, QED 0.75
Compound (SMILES): c1ccc(CSc2cc3c(OC4CCNCC4)cccc3o2)cc1
InChIKey: ZSLICCJQKVWZAH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.46, ALogP 4.86, HBA 4, HBD 1, PSA 34.4, QED 0.67
Compound (SMILES): Cc1c(-c2nc(-c3ccccc3)no2)oc2cccc(OC3CCNCC3)c12
InChIKey: CDKSVSZKQAILKH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 4.59, HBA 6, HBD 1, PSA 73.32, QED 0.56
Compound (SMILES): Cc1c(/C=C\c2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: SWHJTMXXIZUHER-KHPPLWFESA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 333.43, ALogP 5.04, HBA 3, HBD 1, PSA 34.4, QED 0.73
Compound (SMILES): Cc1c(/C=C/c2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: SWHJTMXXIZUHER-ZHACJKMWSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 333.43, ALogP 5.04, HBA 3, HBD 1, PSA 34.4, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CCNCC3)c12
InChIKey: JDZKIYVLMLQBQF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.51, ALogP 4.96, HBA 4, HBD 2, PSA 63.5, QED 0.48
Compound (SMILES): Cc1c(C(=O)c2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: ILZUTSLPKACACR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.4, ALogP 4.1, HBA 4, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: UCSHEYCZTRGXCI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.42, ALogP 4.12, HBA 4, HBD 2, PSA 63.5, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: DPWZRKPXAIRZCH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 2, PSA 63.5, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)oc2cccc(OC3CCNCC3)c12
InChIKey: ABUCITPLAULJSB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 3.93, HBA 4, HBD 2, PSA 63.5, QED 0.87
Compound (SMILES): Cc1c(C(=O)OCCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: VCJJBINTBYTABR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.46, ALogP 4.27, HBA 5, HBD 1, PSA 60.7, QED 0.65
Compound (SMILES): Cc1c(C(=O)OCCCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: AKZZCMZHNXZTAN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 393.48, ALogP 4.66, HBA 5, HBD 1, PSA 60.7, QED 0.47
Compound (SMILES): Cc1c(C(=O)OCc2cccc3ccccc23)oc2cccc(OC3CCNCC3)c12
InChIKey: IWBRNOZZXFSBFT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.49, ALogP 5.38, HBA 5, HBD 1, PSA 60.7, QED 0.44
Compound (SMILES): Cc1c(C(=O)OCC2CCCCC2)oc2cccc(OC3CCNCC3)c12
InChIKey: KHHGBFWWVVMNTJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.48, ALogP 4.61, HBA 5, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): Cc1c(C(=O)Oc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: DAYWXJHMSOCOPN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.4, ALogP 4.09, HBA 5, HBD 1, PSA 60.7, QED 0.57
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: JEBFVIXVDRXPMH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 4.23, HBA 5, HBD 1, PSA 60.7, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2cccc(OC3CCNCC3)c2c1C
InChIKey: DTMWMWYBRMSWPG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 303.36, ALogP 3.05, HBA 5, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(F)cc3)c2c1
InChIKey: ZLXLPVZTULGGGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 5.46, HBA 3, HBD 1, PSA 59.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: IMFFSMJJQJCIJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.85, ALogP 5.33, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cccc(Cl)c3)c2c1
InChIKey: WKRMQQQULWOWMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3Cl)c2c1
InChIKey: HOODCJJTHOPMRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)c(Cl)c3)c2c1
InChIKey: XHMZQYUEPBGLHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.72, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3c[nH]cn3)c2c1
InChIKey: MIKQGYUJUCKCKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.79, ALogP 4.05, HBA 4, HBD 2, PSA 87.98, QED 0.57
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cscn3)c2c1
InChIKey: FCRMGXYMDBDKTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.78, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-QMMMGPOBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-MRVPVSSYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1
InChIKey: UMFUSWPRRINICR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 4.17, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1
InChIKey: ZZAOICGAGLQNDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.84, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.51
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1
InChIKey: ZBQYQNHUTYOGPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.85, ALogP 5.56, HBA 3, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(Cl)cc3)c2c1
InChIKey: MWEIEPCBPICDBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.29, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): COc1ccc(Cn2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: TVHYZDUOVWLGCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): COc1ccccc1Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QZNDMIVOEURJHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QUTWXVXLTJHYTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.95, ALogP 5.39, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: PVZJNIUPFPAOTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 5.77, HBA 3, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OBIQZTVPDHHSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.82, HBA 3, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: GZIZYOXOCOOJDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.99, HBA 3, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): CCCCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XVQHXJRODSXPGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.96, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)Nc3ccc(Cl)cc3)c2c1
InChIKey: GRCMUICZCIQWOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.29, ALogP 6.37, HBA 3, HBD 2, PSA 71.33, QED 0.4