lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)csc23)cn1
InChIKey: XGDJUMSXIASBOC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.53, ALogP 6.49, HBA 7, HBD 3, PSA 107.09, QED 0.24
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
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), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 606.74, ALogP 6.7, HBA 6, HBD 2, PSA 84.58, QED 0.26
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), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 556.7, ALogP 4.04, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Oc1c(CN2CCCCC2)cc(Cl)c2cccnc12
InChIKey: IEKUNQQLSAJNIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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(-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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 1163 nM (pChEMBL 5.929999828338623)
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 B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.4, ALogP 3.31, HBA 5, HBD 2, PSA 97.97, QED 0.71
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.51, ALogP 3.25, HBA 7, HBD 2, PSA 105.98, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: DUVYKNYFBDYPNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2 by Kinase-Glo luminescent assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.04, ALogP 3.62, HBA 8, HBD 2, PSA 93.7, QED 0.51
Compound (SMILES): NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC1CC1
InChIKey: PEJDRJDQIFVYTC-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 235.3, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1
InChIKey: ZQTHVAUONMFJHH-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.5, ALogP 3.26, HBA 7, HBD 5, PSA 128.88, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: DVILUUWSIUVTCY-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.58, ALogP 3.23, HBA 9, HBD 4, PSA 138.55, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1
InChIKey: QZLRFASQVKCQKY-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.55, ALogP 3.23, HBA 8, HBD 4, PSA 129.32, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: KSGQCBIEDABXGB-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.54, ALogP 3.72, HBA 8, HBD 4, PSA 126.08, QED 0.32
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: FULPCYISQCGMBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.94, ALogP 4.14, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: JYHNZYOSVPHTBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.97, ALogP 4.53, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: LKXNVTCBUFENNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476, ALogP 4.92, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): O=C(c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)N(C1CCCCC1)C1CC1
InChIKey: HBBSZPQHTNXPSE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.01, ALogP 5.01, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CN(C(=O)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)C1CCCCCC1
InChIKey: VEJSLZJJNUWHDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476, ALogP 4.87, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): O=C(c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)N(C1CCCCCC1)C1CC1
InChIKey: JFDYBPLEQYOOOP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.04, ALogP 5.4, HBA 4, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: ODPDOXLPOXFDCP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.02, ALogP 4.78, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CN(C(=O)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: HGVQYPBSKNTPTE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 514.05, ALogP 5.12, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): O=C(c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)N(C1CCCCC1)C1CC1
InChIKey: PSPAXMYOEDURBU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.01, ALogP 5.01, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CN(C(=O)c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)C1CCCCCC1
InChIKey: POWXSIYNHSGPLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476, ALogP 4.87, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): O=C(c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)N(C1CCCCCC1)C1CC1
InChIKey: UHZRINKYAYYDJF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 502.04, ALogP 5.4, HBA 4, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CN(C(=O)c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)C1C2CC3CC(C2)CC1C3
InChIKey: LVLZOBSTNGKVPD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.05, ALogP 4.97, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): O=C(NC1CCCCCC1)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1
InChIKey: CCJCBHHCQBOHLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.01, ALogP 4.02, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: WSCLENBLVSFSQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
InChIKey: MPZNWDCJFYRKFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1
InChIKey: VCWSLEWLUZQPBS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1
InChIKey: OZIZBAWFMYRHDD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP 4.99, HBA 7, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: CLNJNVQBKCEOLA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.49, ALogP 4.84, HBA 8, HBD 1, PSA 104.94, QED 0.4
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)ccnc2c1
InChIKey: OQLVVMGCNQOROZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1ccc2nccc(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)c2c1
InChIKey: IFPFJZIFITZNRW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1cc(Oc2ccnc3cc(F)ccc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: KHQIHWMLBYCIHB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: JRWDTEMXRPOSNU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
InChIKey: SXAVOOSGLYHVJW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.46, ALogP 4.78, HBA 7, HBD 1, PSA 95.71, QED 0.43
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1
InChIKey: DBDUMMKYYKJJID-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 2, PSA 98.36, QED 0.44
Compound (SMILES): CCc1c[nH]nc1NC(=O)Cc1ccc(Oc2ccnc3cc(OC)ccc23)cc1OC
InChIKey: BZAOYXZLPUIEJZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)n[nH]1
InChIKey: SDLZNEBGHGGFNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.51, ALogP 4.52, HBA 7, HBD 2, PSA 107.59, QED 0.38
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)n[nH]1
InChIKey: OFGUFFNSCXNTNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: XBROJUXHWFXTOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.67, HBA 9, HBD 1, PSA 109.62, QED 0.42
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: YKRJUNOOAMJFCU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.51, ALogP 4.28, HBA 8, HBD 1, PSA 96.73, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: YYPVGQBXTJNGFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(CC(=O)Nc4cn(C)nc4C)cc3)c2cc1OC
InChIKey: LJZDAUHIEXUPMS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4C)c(OC)c3)ccnc2c1
InChIKey: YQVZJSYFTHDUNC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4)c(OC)c3)ccnc2c1
InChIKey: MUWXXFVRGSATHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 3.96, HBA 7, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)nn4C)c(OC)c3)ccnc2c1
InChIKey: QLGPUCHJSSSJAW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
InChIKey: QAQWRVQXBRITDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.58, ALogP 5.6, HBA 6, HBD 1, PSA 72.92, QED 0.33
Compound (SMILES): CCn1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
InChIKey: QZXMREJVHYOFOD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): COc1ccc2c(Oc3cnc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: FSFLUUXFGRLPMG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.47, ALogP 3.66, HBA 8, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCO)nc3n(C)c2=O)c1F
InChIKey: NCFRQFILHAYXLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.47, ALogP 1.83, HBA 8, HBD 3, PSA 126.21, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F
InChIKey: HCWAUGCXCGOSNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.5, ALogP 2.22, HBA 8, HBD 3, PSA 126.21, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC4CCOCC4)nc3n(C)c2=O)c1F
InChIKey: YZAAVFCNANVFCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.54, ALogP 3.02, HBA 8, HBD 2, PSA 115.21, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F
InChIKey: HTAAKYKJJVSDSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.52, ALogP 4.17, HBA 7, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F
InChIKey: DZCOPPRDWYYOQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.5, ALogP 3.56, HBA 8, HBD 2, PSA 118.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F
InChIKey: UTJYRNWRYPCMJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant in human MALME-3M cells assessed as reduction in basal ERK1/2 phosphorylation incubated for 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.51, ALogP 2.9, HBA 9, HBD 2, PSA 123.8, QED 0.41
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@H](O)[C@H](C)O1
InChIKey: WGLAPUDCSHXKJZ-BLQQQYGCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 803.86, ALogP 3.64, HBA 14, HBD 8, PSA 250.28, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: OBZKXYPZHKMZMG-WNRPIQNBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 799.83, ALogP 2.79, HBA 16, HBD 7, PSA 251.89, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HVOKYJBVRMOEJD-SHNXHHRMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 813.86, ALogP 3.18, HBA 16, HBD 7, PSA 251.89, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HXDNSJMGYHOEPI-NCPLOYRMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 827.89, ALogP 3.57, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: FXLZXOUIRJSQRG-OFWOZGGXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 841.91, ALogP 3.96, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIKey: BAQAWVMHTOQJCI-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): CNc1nccc(N2CCC[C@H](C(=O)NCc3ccc(C)cc3)C2)n1
InChIKey: MNLMJJREZZQISR-INIZCTEOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.44, ALogP 2.36, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccccc4)n3)C2)cc1
InChIKey: CMLFUZWZYHQJSJ-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 401.51, ALogP 4.06, HBA 5, HBD 2, PSA 70.15, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(NCc4ccccc4)n3)C2)cc1
InChIKey: MBJYQMLEOHTTNU-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.54, ALogP 3.93, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1
InChIKey: LOOMUSJBEDLQTQ-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.96, ALogP 4.71, HBA 5, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc(Cl)cc4)n3)C2)cc1
InChIKey: WIBSFSHETKTJQH-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.96, ALogP 4.71, HBA 5, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): COc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIKey: MUGOITOAQXBNHB-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.54, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIKey: IDEUSVQRLWLHPE-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.54, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIKey: REEVNDMVOWQIPI-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 429.57, ALogP 4.62, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CCc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIKey: QHYFORHRKYKDOW-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.57, ALogP 4.62, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC
InChIKey: CMYMJBBVHUYZQV-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.57, ALogP 4.08, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1
InChIKey: UIISEQIERCJOIL-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.55, ALogP 3.83, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1
InChIKey: QUEDIKQBESDHRT-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 461.57, ALogP 4.08, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: LCVXWQHPHBBICE-KRWDZBQOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.54, ALogP 4.1, HBA 8, HBD 2, PSA 97.84, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: GZASFQJHPYLYRJ-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.57, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: JWEFMNVXBCOSGY-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.59, ALogP 3.82, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCCCc4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: AXGLRXAAGNTSJZ-NRFANRHFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 505.62, ALogP 4.21, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCC(=O)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: SFVKCBLQHTYAIX-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 505.58, ALogP 3.46, HBA 9, HBD 2, PSA 114.91, QED 0.4
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@@H](C)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: QFQACCUHQHRHKF-ICSRJNTNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.59, ALogP 4.34, HBA 8, HBD 2, PSA 97.84, QED 0.46