lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 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)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 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 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 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 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 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 851.06, ALogP 3, HBA 8, HBD 5, PSA 201.48, QED 0.14
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: APPKTFBJYNMGKU-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 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 352.47, ALogP 4.71, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1
InChIKey: ZFBCBALKAKGXMN-HXUWFJFHSA-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 = 4897.79 nM (pChEMBL 5.309999942779541)
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: 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 = 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)OC[C@H]1CO1
InChIKey: AADKPDGTJHDJAJ-QGZVFWFLSA-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 = 676.08 nM (pChEMBL 6.170000076293945)
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-KRWDZBQOSA-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 = 338.84 nM (pChEMBL 6.46999979019165)
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), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: DRDXGPAVJFGPAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: IGLAFIPRFSVYKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-DHXVBOOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: HLXSCTYHLQHQDJ-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.2, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: QJQHBMMHTBWFLJ-NOZRDPDXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
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: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.5, ALogP 4.16, HBA 6, HBD 1, PSA 73.38, QED 0.41
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: OFKFNGSBLPQTPU-RLWLMLJZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.53, ALogP 4.55, HBA 6, HBD 1, PSA 73.38, QED 0.39
Compound (SMILES): N[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C1
InChIKey: FKBVLHJCVFCOSQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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: Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O
InChIKey: KKSKNERURMTALE-XWEVTOJWSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.4, ALogP 1.27, HBA 8, HBD 4, PSA 133.52, QED 0.55
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIKey: HNVJWWBKFFDQAA-DAYKGMGPSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
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(Oc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CTSDGLVOCJLQNZ-VDHJPFPMSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
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: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XQGXOXVSAUAUSH-PDBIHYPHSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 532.54, ALogP 7.36, HBA 4, HBD 1, PSA 69.97, QED 0.27
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HYNMMCAQHPZHCX-VFHDLGNDSA-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Oc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QKDHZNCZGGNFBK-VFHDLGNDSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UMZVOCOSSAZIRB-PCYGFIDKSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: YSDFKOUUBRUKRX-PCYGFIDKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc4ccccc4c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: WLTNOSAYEPRSSW-QNQJOHRQSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.57, ALogP 6.35, HBA 5, HBD 1, PSA 79.2, QED 0.32
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 (MBP3): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (MBP3) 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 = 39820 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc3c(C)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: CMSOUOVTKNTIQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated pS6 phosphorylation in human A375 cells after 24 hrs by TRITC assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: HSEURPKENJFQMI-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 302.4, ALogP 3.72, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WOTWXKACTZFRQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
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 PatchXpress voltage patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
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 PatchXpress voltage patch clamp assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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 20% inactivated human NaV1.7 channel by electrophysiology-based screening assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using poly-GAT as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT by TR-FRET based LanthaScreen assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.Cl
InChIKey: WXJMSVGWWYAGRR-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in DHB-11 CHO cells assessed as cAMP accumulation after 20 mins by scintillation proximity assay
Measurement: EC50 > 3160 nM (pChEMBL 5.5)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
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 LRRK2 G2019S and A2016T mutant expressed in HEK293 cells using nictide and ATP as substrate
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
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(NC3CCC3)nc(Cl)nc21
InChIKey: KPGIVUGNOFGZRD-FFVUVFKMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.8, ALogP 1.36, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCC3)nc(Cl)nc21
InChIKey: FWCAXXBWEDQGJG-HNTFPEDGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-OZJSYBHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-YQNZPUROSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC3CC3)nc(Cl)nc21
InChIKey: NFODXFUERKMFSF-FFVUVFKMSA-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 335.8, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
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), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
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: 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 = 832 nM (pChEMBL 6.079999923706055)
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: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 3021 nM (pChEMBL 5.519999980926514)
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: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1
InChIKey: BTHYNSZFAHGSOX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.94, ALogP 3.63, HBA 7, HBD 2, PSA 76.21, QED 0.56
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: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VVNAEAFKGGXNLI-BTDFZRAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.69, ALogP 1.56, HBA 5, HBD 6, PSA 175.28, QED 0.24
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 HDAC8 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 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 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: NDTLHRZTCBQAAJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.38, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 using OmniMMP as substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: FEKDFTQZRBQDGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of MAP3K7
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.29, ALogP 1.66, HBA 4, HBD 3, PSA 86.18, QED 0.52
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: Competitive inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate after 10 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 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 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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIKey: SWNZCTGAAFTWJW-KNTRCKAVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in HEK293 cells assessed as reduction of receptor surface expression after 1 hr by ELISA based internalization assay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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 human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: VYMCTNRLTPNOHK-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-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 = 2630.27 nM (pChEMBL 5.579999923706055)
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: 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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: WNYUUWQXEKRSCF-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 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PISSMKOPZHXRDK-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.47, ALogP 5.18, HBA 3, HBD 0, PSA 35.53, QED 0.49