lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel by electrophysiology assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: OUAYPLUHINPFJL-MWLCHTKSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 283.34, ALogP 1.98, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type human ROCK1 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: JRAYHZWPXHIVJI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.97, ALogP 3.96, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: BLWDOLCMBQDSMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ADHSWFUIIRWNHD-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: AXVLPJHYYFHCHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of mGluR5 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: HFOKVVVCWLIUBP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of wild type human SYK by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of wild type human MEKK2 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GST tagged human recombinant RIPK1 incubated for 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human GST-tagged RIPK1 (1 to 479 residues) incubated for 4 hrs by ADP-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMKI) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37Â° C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 ml of Versene (Invitrogen 15040-066) for approximately 6 min at 37Â° C. and suspended in 10 ml of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 ml of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of wild type human IKKa by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a (913 to 1193 residues) using H3 peptide as substrate measured upto 45 mins in presence of SAM cofactor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-L-stimulated wild type full length human FLT3 autophosphorylation expressed in MEF preincubated for 90 mins followed by FLT3-L stimulation measured after 5 mins by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP (982 to 1266 residues) using H3 peptide as substrate measured upto 45 mins in presence of SAM cofactor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of wild type human LCK by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human GLP (982 to 1266 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of wild type human IGF1R by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human G9a (913 to 1193 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of wild type human Aurora kinase C kinase by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Affinity Phenotypic Cellular interaction (Immunofluorescence in-cell Western (reduction of H3K9me2 in MDA MB231 cells)) EUB0000194b EHMT1/GLP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of wild type human IKKb by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Affinity Phenotypic Cellular interaction (Immunofluorescence in-cell Western (reduction of H3K9me2 in MDA MB231 cells)) EUB0000194b EHMT2/G9a
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type human TRKB by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Affinity Biochemical interaction (Enzymatic activity assay) EUB0000194b EHMT1/GLP
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of wild type human SGK1 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Affinity Biochemical interaction (Enzymatic activity assay) EUB0000194b EHMT2/G9a
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of wild type human IR by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Selectivity interaction (HMT panel) EUB0000194b PRMT5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type human c-MET by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Selectivity interaction (HMT panel) EUB0000194b PRMT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of human wild type DLK by qPCR analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Selectivity interaction (HMT panel) EUB0000194b SETD7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of wild type human Aurora kinase B by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Selectivity interaction (HMT panel) EUB0000194b SETD8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type human ROCK2 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Selectivity interaction (HMT panel) EUB0000194b MLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of wild type human Aurora kinase A by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Selectivity interaction (HMT panel) EUB0000194b EZH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type human TRKA by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Selectivity interaction (HMT panel) EUB0000194b SUV39H2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to human wild type DLK by qPCR analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Selectivity interaction (HMT panel) EUB0000194b SUV420H2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of MLK2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Selectivity interaction (HMT panel) EUB0000194b SUV420H1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of wild type human FLT1 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Selectivity interaction (HMT panel) EUB0000194b PRMT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current transfected in HEK293 cells by patch clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Selectivity interaction (HMT panel) EUB0000194b CARM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Selectivity interaction (HMT panel) EUB0000194b PRMT8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextromethorphan metabolism by HPLC/MS analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Selectivity interaction (HMT panel) EUB0000194b SETDB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Selectivity interaction (Enzyme panel (GPCRS, ion channels, and transporters)) EUB0000194b OPRM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 by qPCR analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Selectivity interaction (Enzyme panel (GPCRS, ion channels, and transporters)) EUB0000194b ADRA1D
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL1 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Selectivity interaction (Enzyme panel (GPCRS, ion channels, and transporters)) EUB0000194b ADRA2C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type human FLT3 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Selectivity interaction (Enzyme panel (GPCRS, ion channels, and transporters)) EUB0000194b HRH3
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of wild type human JNK1 by high throughput [33P]-ATP radiolabeled assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL1 T315I mutant by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human recombinant G9a (785 to 1210 residues) using Histone H3 and SAM as substrate incubated for 2 hrs by chemiluminescence analysis
Measurement: IC50 = 11.97 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q80XI6
Assay: Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Radiometric Filter Plate MLK3 Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 μCi/assay 33P ATP and appropriate concentrations of compounds. After a twenty minute incubation, the reactions were washed through filter plates and read on a scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: LBTOPZNPHLIWMH-JLMWRMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.43, ALogP 2, HBA 6, HBD 1, PSA 100.94, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-SVXHESJVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: JPTLLIYJDQIUGS-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.54, ALogP 3.2, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
InChIKey: GCNBJSNHYPKHIT-LEWJYISDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.55, ALogP 3.06, HBA 6, HBD 1, PSA 110.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: IFEXCZMSTXWJSK-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.45, ALogP 4.56, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-UXHICEINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-UXHICEINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85