lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: AADKPDGTJHDJAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: NUXPZPAJHNMQHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.39, ALogP 3.54, HBA 3, HBD 0, PSA 38.83, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: FVUVHWPNLPHERN-SICWBLJQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: TZYSLHTWOJFPSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human primary Th2 cells by chemotaxis assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.66, ALogP 2.76, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: ASOJAQMDOPVKDT-LVVOHLSDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RLJBXZMGMNTLBQ-GOSPLTSISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: JOCSFFZMFPMZFX-GERVPSNRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PYIFQVKTNXNUCZ-GERVPSNRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HIPRHTXZCPIYPG-UNNGUJMWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: XGEQBDZLGVZTTP-ZFNCLPAISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: SJIMFBGRZWUIGY-BGXLBEBNSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 851.06, ALogP 3, HBA 8, HBD 5, PSA 201.48, QED 0.14
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1
InChIKey: ZFBCBALKAKGXMN-HXUWFJFHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1
InChIKey: ZFBCBALKAKGXMN-FQEVSTJZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1
InChIKey: AADKPDGTJHDJAJ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIKey: ZDLSZSPJHZXEHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: QJQHBMMHTBWFLJ-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.51, ALogP 4.02, HBA 6, HBD 1, PSA 73.38, QED 0.46
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IXRYCRCZOSRBDA-BWKNWUBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 492.5, ALogP 4.16, HBA 6, HBD 1, PSA 73.38, QED 0.41
Compound (SMILES): N[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C1
InChIKey: FKBVLHJCVFCOSQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 1, PSA 73.38, QED 0.75
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1
InChIKey: JCQWLKQBYHSHOG-DAYKGMGPSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli using dTTP as substrate by Dixon plot analysis
Measurement: Ki = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NWQQGEXGFLBXEX-SJIIYNIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (PAR2): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (PAR2) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells using seven compounds concentrations
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WOTWXKACTZFRQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.32, ALogP 3.81, HBA 5, HBD 3, PSA 74.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: XVLUNMSWJVTNRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.31, ALogP 3.77, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1
InChIKey: CFBXWHPXNROFFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.3, ALogP 3.33, HBA 5, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: VLQLXNFFVREKBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 5280 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 446.35, ALogP 3.97, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: CZBLMYRJPRLVRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.38, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1
InChIKey: GFHRPONHRZBFNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 444.33, ALogP 3.72, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: XUELBKVSGYWSKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.38, ALogP 3.05, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: DECBFIYBUIMGPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 4910 nM (pChEMBL 5.309000015258789)
Descriptors: MW 458.36, ALogP 4.11, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: OFEARPZEWOLQGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.39, ALogP 4.46, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC(O)C4)c(Br)cnc3[nH]2)cc1
InChIKey: WHHJYUVJNITNFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JUWVGQDRIAVTIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.39, ALogP 4.5, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1
InChIKey: GRIONNZJVZNNLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.37, ALogP 4.63, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): Nc1cccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)c1
InChIKey: ZFQFDCSTGATGQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 443.35, ALogP 3.69, HBA 5, HBD 4, PSA 108.72, QED 0.33
Compound (SMILES): O=C(NCCCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12)C1CCC1
InChIKey: HYCRTUWVJJGNKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.52, ALogP 4.97, HBA 6, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1
InChIKey: IUDBEIQBJIEKNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.65, ALogP 3.31, HBA 7, HBD 4, PSA 138.26, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: XHNAYNYWJBNROG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.52, ALogP 2.84, HBA 6, HBD 4, PSA 135.02, QED 0.38
Compound (SMILES): COc1ccccc1-c1nc2c(NCC(O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: QKAVQJBBCRMGMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RWFVTYXPQZEJCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1cc(F)ccc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RYGAYBGVUQJRJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: JSPXITPXMRLRIW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.75, ALogP 3.64, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: NCNMSGOJBLVCOM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 335.41, ALogP 2.96, HBA 3, HBD 2, PSA 65.42, QED 0.9
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: YBPKUYHMTYRITD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: AKEOVDDAHTWBGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human NaV1.7 channel by electrophysiology-based screening assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.58, ALogP 4.6, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CIPPBSIONMAVDW-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21
InChIKey: GIYOYGQGQYMCFG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using poly(Glu:Tyr) as substrate by ELISA-based method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.34, ALogP 1.59, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QXPNJMHRUZCEAP-UXBSLASESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by TR-FRET based LanthaScreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN5CCCC5)c4C)CC3)c12
InChIKey: MYIRXQMHGQHKKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 3589 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.04, ALogP 3.71, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIKey: ACXREQVXILYMKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443, ALogP 3.18, HBA 7, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WTXFMLFPFKCMHO-BTDFZRAWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: HFDUFQFVUVYKCX-MQIQBBKZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.75, ALogP 3.72, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 4.78, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-AIBWNMTMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: AWFIZJRPXRHSEA-BPGUCPLFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.5, ALogP 4.75, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: BPGDVHWVHMDFBK-IQWVOLIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 562.57, ALogP 6.14, HBA 8, HBD 4, PSA 133.52, QED 0.1
Compound (SMILES): Cc1nc2c(OC(F)F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: VQQZSOVXMSWVFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using S-mephenytoin as substrate after 45 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.89, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.16, HBA 5, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1
InChIKey: CXQZLLASRGZUFU-RZDIXWSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BFKPZXXQVYWHKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.6, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: MMTAJJBCVXEVAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.64, ALogP 3.73, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: RTNZBEUCZIJXRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 3.79, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ZVASRANJKNGBRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.6, ALogP 4.42, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: KOAYFGOVRZLWGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.59, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: FVHKIGHCUWTXCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F
InChIKey: GXKRHWPFLHJAKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated prior to substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.51, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: YOURSKBAKQLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: MOHYPRXHKRXDSE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinase Assay: FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the following order: 15 μl of ATP solution (in H2O), 20 μl of assay buffer (see below), 5 μl of test sample in 10% DMSO, 10 μl of enzyme/substrate mixture (in H2O). The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [γ-33P]-ATP (approx. 8×10^5 cpm per well), protein kinase (variable amounts; see Table 1), and substrate (variable amounts). Certain assays also contained 1 mM CaCl2, 4 mM EDTA, 5 μg/ml Phosphatidylserine and 1 μg/ml 1.2-Dioleyl-glycerol. The MYLK2, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK4, CAMKK2, DAPK2 and EEF2K assays additionally contained 1 μg/ml Calmodulin and 0.5 mM CaCl2. The PRKG1 and PRKG2 assays additionally contained 1 μM cGMP. Recombinant Protein Kinases: All protein kinases were expressed in Sf9 insect cells or in E. coli as recombinant GST-fusion proteins or His-tagged proteins. All kinases were produced from human cDNAs, except JAK2, for which the mouse cDNA was used. Kinases were purified by affinity chromatography using either GSH-agarose (Sigma) or Ni-NTH-agarose (Qiagen). The purity of the protein kinases was examined by SDS-PAGE/coomassie staining. The identity of the protein kinases was checked by mass spectroscopy. Assays were made under license from Chemicon International Inc. for JAK2. The reaction cocktails were incubated at 30° C. for 80 minutes. The reaction was stopped with 50 μl of 2% (v/v) H3PO4, plates were aspirated and washed two times with 200 μl 0.9% (w/v) NaCl. All assays were performed with a BeckmanCoulter Biomek 2000/SL robotic system. Incorporation of 33Pi (counting of "cpm") was determined with a microplate scintillation counter (Microbeta, Wallac).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 38.83, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: ZFBCBALKAKGXMN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: AADKPDGTJHDJAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1
InChIKey: AADKPDGTJHDJAJ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIKey: ZDLSZSPJHZXEHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1
InChIKey: JCQWLKQBYHSHOG-DAYKGMGPSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Non-competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli using ploy(dA)/oligo(dT)18 as substrate by Dixon plot analysis
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Activities on Plasmin (Boc-QAR-AMC): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells using seven compounds concentrations
Measurement: Ki = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: DECBFIYBUIMGPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.36, ALogP 4.11, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JUWVGQDRIAVTIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.39, ALogP 4.5, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: JSPXITPXMRLRIW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human non-inactivated NaV 1.5 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.75, ALogP 3.64, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: YBPKUYHMTYRITD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human non-inactivated NaV 1.5 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: AKEOVDDAHTWBGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patchXpress assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.58, ALogP 4.6, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CIPPBSIONMAVDW-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QXPNJMHRUZCEAP-UXBSLASESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 by TR-FRET based LanthaScreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIKey: ACXREQVXILYMKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443, ALogP 3.18, HBA 7, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: HFDUFQFVUVYKCX-MQIQBBKZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.75, ALogP 3.72, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 4.78, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-AIBWNMTMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: AWFIZJRPXRHSEA-BPGUCPLFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.5, ALogP 4.75, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: BPGDVHWVHMDFBK-IQWVOLIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 using OmniMMP as substrate
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Binding affinity to full-length recombinant human 6His-tagged SENP1 expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 562.57, ALogP 6.14, HBA 8, HBD 4, PSA 133.52, QED 0.1
Compound (SMILES): Cc1nc2c(OC(F)F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: VQQZSOVXMSWVFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.89, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.16, HBA 5, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1
InChIKey: CXQZLLASRGZUFU-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BFKPZXXQVYWHKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.6, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: MMTAJJBCVXEVAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.64, ALogP 3.73, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: RTNZBEUCZIJXRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 3.79, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ZVASRANJKNGBRB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.6, ALogP 4.42, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: KOAYFGOVRZLWGD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.59, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.73