lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccncc3)c3nc[nH]c3n2)c1)N1CCCC1
InChIKey: IYGPFMXYYXMUKI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.45, ALogP 3.79, HBA 6, HBD 3, PSA 111.72, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccc(F)nc3)c3nc[nH]c3n2)c1)N1CCCC1
InChIKey: LXMNKRMLKQOENJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.44, ALogP 3.93, HBA 6, HBD 3, PSA 111.72, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)ccc1N
InChIKey: FNOHITSVEHWPGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.98, HBA 7, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: ONFLWGTUTYRLIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.53, ALogP 3.26, HBA 8, HBD 5, PSA 138.11, QED 0.28
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: QYZDZUQKTRTMQJ-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)cc2)n1
InChIKey: IMIUVJGRGRFANP-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.63, ALogP 5.82, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(F)cc(F)c2)n1
InChIKey: GZNHYMHPPOVXIP-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 542.62, ALogP 5.96, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIKey: CMGUYVDMQMOPPS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 542.62, ALogP 5.96, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)cc2F)n1
InChIKey: HQLVTAKQJIEMGS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 542.62, ALogP 5.96, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2F)n1
InChIKey: WYSDTMDWWKINPD-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(F)c2)n1
InChIKey: BLHIUOFSVQAHDS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UGINLDOCQNRWSG-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: LNIHDGIRNYROME-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2F)n1
InChIKey: STSLNBQVJVSGNZ-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(F)ccc2Cl)n1
InChIKey: NZCXBQMJNJEBOM-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTOKSSVQSLPBY-FCHUYYIVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.97, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: GOXIEBJSIODBQO-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.41, ALogP 4.87, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: UBCQCYKCIQPXKV-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.41, ALogP 4.87, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): CNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: HCKGGEPGRAIKER-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.56, ALogP 5.26, HBA 5, HBD 4, PSA 109.14, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: JBKRHKORBCTVLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.52, ALogP 4.86, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccoc5)cnc(N)c34)cc2)c1
InChIKey: GBOGGRLNGKRGBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.53, ALogP 6.76, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccsc5)cnc(N)c34)cc2)c1
InChIKey: ALBFRPATCDNTBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.6, ALogP 7.23, HBA 5, HBD 3, PSA 80.04, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]c5)cnc(N)c34)cc2)c1
InChIKey: MYMJRZXUXNYPIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.54, ALogP 6.49, HBA 4, HBD 4, PSA 95.83, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]n5)cnc(N)c34)cc2)c1
InChIKey: PQYSCCATMNNHGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.53, ALogP 5.89, HBA 5, HBD 4, PSA 108.72, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2csc3c(-c4cnn(C)c4)cnc(N)c23)cc1
InChIKey: KRIMNORKYPAQGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.56, ALogP 5.9, HBA 6, HBD 3, PSA 97.86, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)csc23)cn1
InChIKey: AWXSQBQLENVFPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.53, ALogP 5.59, HBA 6, HBD 3, PSA 97.86, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccccc5F)cc4)csc23)cn1
InChIKey: DLGIXSWHFYBLQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.52, ALogP 5.73, HBA 6, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)csc23)cn1
InChIKey: XGDJUMSXIASBOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.98, ALogP 6.24, HBA 6, HBD 3, PSA 97.86, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)csc23)cn1
InChIKey: KVLWNTNKPNPJIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.98, ALogP 6.24, HBA 6, HBD 3, PSA 97.86, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2csc3c(-c4cnn(C)c4)cnc(N)c23)cc1
InChIKey: XUTDOIHRJBCEMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.56, ALogP 5.6, HBA 7, HBD 3, PSA 107.09, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: YCQBFDHXDTYLME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.56, ALogP 5.6, HBA 7, HBD 3, PSA 107.09, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)csc23)cn1
InChIKey: HEBQIUUCKUBQCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.53, ALogP 6.49, HBA 7, HBD 3, PSA 107.09, QED 0.24
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)CSc4nc5ccccc5s4)[C@@]2(C)C3)cc1
InChIKey: WOFNJFCFTLUKSK-HVYWKPLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 641.86, ALogP 6.74, HBA 9, HBD 2, PSA 97.47, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccn4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: QAVVGRQLUCJGGA-CFWAKXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 612.82, ALogP 6.12, HBA 9, HBD 2, PSA 101.13, QED 0.26
Compound (SMILES): C[C@]12Cc3cnn(C4CCOCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: YVBCRAJMRUNFMY-VBWCSHTMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 619.85, ALogP 6.09, HBA 9, HBD 2, PSA 97.47, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: KUMGTBGROMVGKD-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.88, ALogP 7.24, HBA 8, HBD 2, PSA 88.24, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: YSTDEJVKXSCNLA-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 629.82, ALogP 6.87, HBA 8, HBD 2, PSA 88.24, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1nc2ccccc2s1
InChIKey: ZJERVCDGZBZQNZ-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.76, ALogP 6.15, HBA 8, HBD 2, PSA 97.47, QED 0.28
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: QHILRTFKQNJNNQ-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 626.8, ALogP 6.14, HBA 8, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): Cn1c(OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: HFZJSXYMSSCKGC-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 610.73, ALogP 5.43, HBA 8, HBD 2, PSA 102.4, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2c1
InChIKey: KCFKRXFXWZNIRN-FWTLZLCQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 622.81, ALogP 7.41, HBA 6, HBD 2, PSA 75.35, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1ccc2ccccc2c1
InChIKey: OUOOTSFAUFNOLK-FWTLZLCQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 606.74, ALogP 6.7, HBA 6, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIKey: ZSHBGEUUYAVAIN-MDZDMXLPSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70623
Assay: Inhibition of rat ap2 by fluorescent 1,8-anilino-8-naphthalene sulfonate assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 295.31, ALogP 3.93, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CC(C)=CCC1=C(OS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: BEGPCZRXAITNKB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 396.46, ALogP 4.39, HBA 5, HBD 0, PSA 77.51, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: GTOODCHETFUUMC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 552.67, ALogP 5.19, HBA 12, HBD 1, PSA 115.09, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc(-c5ccccc5)c[nH]4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: RQUYVPRGCIDFDN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 550.7, ALogP 5.53, HBA 10, HBD 2, PSA 104.85, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: ULAVUYGQHLPDHT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: HNEQLTHWJIJIPZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: PDBLNPBHCGQRPM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: TTXUUHWJDGZPDA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 577.67, ALogP 4.68, HBA 10, HBD 2, PSA 105.27, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cc(F)cc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: BFSIRYBEOWYNCV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.67, ALogP 4.68, HBA 10, HBD 2, PSA 105.27, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(C(F)(F)F)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZFTVPSJPUDCIHD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 623.71, ALogP 5.67, HBA 10, HBD 2, PSA 105.27, QED 0.22
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccc(C(F)(F)F)cc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: KWNOUBVBEBGONG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 623.71, ALogP 5.67, HBA 10, HBD 2, PSA 105.27, QED 0.22
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(N(C)C)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZWGGSMUWSPJJIU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 598.78, ALogP 4.72, HBA 11, HBD 2, PSA 108.51, QED 0.24
Compound (SMILES): COc1cccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)c1
InChIKey: GANVFRXETVPEAB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.74, ALogP 4.66, HBA 11, HBD 2, PSA 114.5, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)cc1
InChIKey: XLGUSDXMFILEGW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 585.74, ALogP 4.66, HBA 11, HBD 2, PSA 114.5, QED 0.24
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccnc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PSRQKGSEEYKFMK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 556.7, ALogP 4.04, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2ccc(S(=O)(=O)N(CCC(C)C)CCC(C)C)cc2[nH]1
InChIKey: BKXFEANJEMVPEI-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human spermatozoa assessed as effect on amidase activity after 3 hrs incubation by spectrophotometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 410.54, ALogP 3.82, HBA 5, HBD 2, PSA 104.39, QED 0.65
Compound (SMILES): Oc1c(CN2CCCCC2)cc(Cl)c2cccnc12
InChIKey: IEKUNQQLSAJNIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 276.77, ALogP 3.58, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3ccncc3[nH]2)c1F
InChIKey: ITAMCUMQESYVPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.66, HBA 3, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3ccncc3c2)c1F
InChIKey: KJBDABSWCMFHMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.4, ALogP 4.33, HBA 3, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3ccncc3n2)c1F
InChIKey: TVEYWOZQKCNYKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 3606 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.39, ALogP 3.73, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3cn2)c1F
InChIKey: UAZHRKQSJWEKQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.39, ALogP 3.73, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cncc(Br)c3cn2)c1F
InChIKey: AEWUGYFIFODGCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.29, ALogP 4.49, HBA 4, HBD 1, PSA 71.95, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3c(=O)n2C)c1F
InChIKey: IZYPLFNUDLNRPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.42, ALogP 3.03, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3n(CCc3ccccc3)c2=O)c1F
InChIKey: GRGZTPUPSMJGKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.54, ALogP 4.74, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F
InChIKey: ARJQWXGFNXYBIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.42, ALogP 3.91, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N)ncc3c2)c1F
InChIKey: QXDRNNNFABLWPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.4, ALogP 3.31, HBA 5, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cc3cnc(N)nc3n(C)c2=O)c1
InChIKey: SBNQNYYKRQLYPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 1.73, HBA 7, HBD 2, PSA 119.97, QED 0.7
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N)ncc3c2)c1
InChIKey: GPKVJDHCOANGQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.17, HBA 5, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)c(-c2ccc3nc(N)ncc3c2)c1
InChIKey: GFSXLVKHQZSGSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.45, ALogP 3.34, HBA 5, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(N)nc3n(C)c2=O)c1F
InChIKey: QOMAVDVRJHWHNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.42, ALogP 2.01, HBA 7, HBD 2, PSA 119.97, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC)nc3n(C)c2=O)c1F
InChIKey: PGPWRQPIGMWDHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.45, ALogP 2.47, HBA 7, HBD 2, PSA 105.98, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCC4CC4)nc3n(C)c2=O)c1F
InChIKey: FPDHGFQDRZBVLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.51, ALogP 3.25, HBA 7, HBD 2, PSA 105.98, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: PMUGDSIYZDFHKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 558.11, ALogP 3.85, HBA 9, HBD 3, PSA 113.93, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(N(C)c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: LCPBTKFYDZMFAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 574.13, ALogP 4.31, HBA 8, HBD 1, PSA 84.91, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: FAFKQPHWLBYNEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 519.05, ALogP 3.68, HBA 7, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: RJDWEZHVKJPGPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.08, ALogP 4.21, HBA 7, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: IXXWDPGESOQMEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 530.1, ALogP 4.4, HBA 8, HBD 2, PSA 93.7, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: DUVYKNYFBDYPNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.04, ALogP 3.62, HBA 8, HBD 2, PSA 93.7, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): Cc1nn(C2CCN(C)CC2)cc1-c1cnc(N)c(-c2nc3ccccc3o2)c1
InChIKey: VDLPZFPQISBPJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.48, ALogP 3.91, HBA 7, HBD 1, PSA 86, QED 0.57
Compound (SMILES): COc1cc2c(Oc3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PDRYICFJQPVDPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 615.67, ALogP 6.75, HBA 7, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): Cc1c[nH]c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc(-c3cccc(CC#N)c3)c12
InChIKey: MGCQENKAQXDYRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.58, ALogP 3.86, HBA 7, HBD 3, PSA 104.1, QED 0.38
Compound (SMILES): COc1ccc(-c2ccccc2)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: SYABUKXSLJHEBY-LIOBNPLQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 253.34, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): COc1ccc(-c2ccccc2C)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: PHELFZUCIWWLBE-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC1CC1
InChIKey: PEJDRJDQIFVYTC-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.3, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CC[C@H](C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C
InChIKey: UMIJNJJRYSRDPG-KMPOOHAWSA-N
Target: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJL3
Assay: Inhibition of MurE ligase activity in Mycobacterium tuberculosis assessed as release of inorganic phosphate by hydrolysis of ATP using UDP-MurNAc-l-Ala-d-Glu as substrate in presence of ATP incubated for 30 mins by absorbance assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.47, ALogP 5.4, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): Cc1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIKey: LNRKXCZMSOODKP-GFCCVEGCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 302.35, ALogP -0.14, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): CC(C)(C)c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIKey: UMFCOHMVPWEWFC-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.43, ALogP 0.84, HBA 6, HBD 2, PSA 105.47, QED 0.61
Compound (SMILES): CC(CCn1ccc(C2CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: IYBKTEHOLHFEII-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.47, ALogP 1.59, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(C2=CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: XNWKOYZVCNULMD-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.46, ALogP 1.5, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(C#Cc2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: SQLYNXHSRIWJLS-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.45, ALogP 0.95, HBA 6, HBD 2, PSA 105.47, QED 0.45
Compound (SMILES): C[C@@](CCn1ccc(/C=C/c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: XEDWVFMYTNDTFX-CSHXORCISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 390.46, ALogP 1.72, HBA 6, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): C[C@@](CCn1ccc(CCc2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: JIKGFEMNIUOQBK-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.48, ALogP 1.33, HBA 6, HBD 2, PSA 105.47, QED 0.52
Compound (SMILES): C[C@@](CCn1ccc(-c2ccccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: QOFXADYRKBPGJP-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.41, ALogP 1.35, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(-c2cccc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GTGCFICAIHBXHV-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.41, ALogP 1.35, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(F)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GUZQWAOOMKXMJK-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.41, ALogP 1.35, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(-c2c(F)cccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: KZNKQDJYTSFUTI-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 400.4, ALogP 1.49, HBA 6, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): C[C@@](CCn1ccc(-c2cc(F)cc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: DBSGYTLEPVLAMK-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 400.4, ALogP 1.49, HBA 6, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): C[C@@](CCn1ccc(-c2cc(F)ccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: UXFLRKNQCXXJPM-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 400.4, ALogP 1.49, HBA 6, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIKey: LNKQMDAQUFLNLZ-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 > 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.48, ALogP 1.83, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1
InChIKey: UOQOEDOPLCUDSO-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 392.48, ALogP 1.83, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1
InChIKey: PEVXPAFAIFVIRQ-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.45, ALogP 1.22, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1
InChIKey: WIPDPOYFBQKRFZ-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 394.45, ALogP 1.22, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1
InChIKey: LHRSHRZWNPQALQ-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 394.45, ALogP 1.22, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1F
InChIKey: VVDYEYCNJFQNMM-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.44, ALogP 1.36, HBA 7, HBD 2, PSA 114.7, QED 0.52