lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: ZFBCBALKAKGXMN-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 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: YSTXMJDWJDLVHP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 38.83, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PSSVYUFBGFKVFA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.78
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 = 15000 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(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: REIJDBDNPZUXPR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 35.53, QED 0.68
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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.47, ALogP 5.18, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: UTZKLMVZTMLDLN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.5, ALogP 5.57, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: AOCGELVRLFXADV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CJGKKUAIDKSDNO-SDNWHVSQSA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.4, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CBSORJVNCVUBFL-VOTSOKGWSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.43, ALogP 4.87, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: MPENBQWUCYQYMM-IZZDOVSWSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.43, ALogP 4.56, HBA 3, HBD 0, PSA 35.53, QED 0.57
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: ASZRLADWUPGGIS-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: NUXPZPAJHNMQHK-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.39, ALogP 3.54, HBA 3, HBD 0, PSA 38.83, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1
InChIKey: QCBHCZCWZWNPGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 465.58, ALogP 2.32, HBA 9, HBD 1, PSA 86.72, QED 0.59
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1
InChIKey: GGKLVRKIZQTCIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.47, ALogP 3.06, HBA 7, HBD 2, PSA 65.97, QED 0.75
Compound (SMILES): c1cncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)c1
InChIKey: NWDVUFMFJOBAFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.51, ALogP 4.24, HBA 8, HBD 1, PSA 76.06, QED 0.52
Compound (SMILES): c1ncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)cn1
InChIKey: CCFFFQSJNBTIIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 3.64, HBA 9, HBD 1, PSA 88.95, QED 0.53
Compound (SMILES): c1cc(N2CCNCC2)cc(Nc2ncc(-c3cncc(-c4cn[nH]c4)c3)s2)n1
InChIKey: BQLMSQOLZAQQCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.5, ALogP 3.14, HBA 8, HBD 3, PSA 94.65, QED 0.47
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: TWDABHIMTXVQHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.52, ALogP 1.87, HBA 9, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIKey: ACQFRIFMXKIEAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.63, ALogP 1.11, HBA 10, HBD 3, PSA 146.44, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIKey: LYIJASRYGMSEKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of Chk1 in presence of higher ATP levels
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 466.57, ALogP 1.7, HBA 9, HBD 3, PSA 129.37, QED 0.48
Compound (SMILES): CC(c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIKey: SKIBUXKPNGJOQZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.4, ALogP 5.29, HBA 4, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): CC(c1nc(-c2ccccn2)no1)n1c(=O)n(-c2ccc(C#N)c(Cl)c2)c2ccccc21
InChIKey: NTQILGXYQYLUHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNAR cells expressing ARE-PSA-LUC by luminescence analysis in presence of R1881
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.87, ALogP 4.37, HBA 8, HBD 0, PSA 102.53, QED 0.41
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: HXSRAKGAZOSYEH-WFQOKMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): COc1c(O)cc(C2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: IZMSMYAPBBZFQP-IMTZNOAFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.37
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): COc1c(O)cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-OVCLIPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): COc1cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIKey: UPBJEHBYZUPVDF-CXUHLZMHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OIGZVIFJWQNUOV-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.45, ALogP 2.6, HBA 6, HBD 1, PSA 129.6, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HVZDCAIKDVGWCI-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 394.45, ALogP 2.6, HBA 6, HBD 1, PSA 129.6, QED 0.62
Compound (SMILES): C=CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZLJGIFTUSHJRAK-HPNQWNLUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.52, ALogP 3.42, HBA 4, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): CCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KWKZPEYZPXVTRH-HPNQWNLUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 391.53, ALogP 3.65, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HRICESCEKKGRKZ-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 367.44, ALogP 2.83, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OCMPCNKBNUQUCT-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 383.9, ALogP 3.35, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C#N)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: PAKPGTCJLPCIJC-MVWRLGRASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 374.46, ALogP 2.57, HBA 5, HBD 1, PSA 110.25, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IUKXNYBKONIYQP-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.35, ALogP 3.46, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): Clc1ncc(Cn2ccnc2)cc1-c1cccs1
InChIKey: GHAFHJPLACVZAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 275.76, ALogP 3.71, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1csc(-c2ncccc2Cn2ccnc2)c1
InChIKey: SCXLPUWSFUALAY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc2sc(-c3ccc(Cn4ccnc4)cn3)cc2c1
InChIKey: XDFGFMSHVHUFHW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)csc2c1
InChIKey: JJCFTOXECCZMEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1coc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: KXXPEQYOMQDBDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 5159 nM (pChEMBL 5.289999961853027)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): c1cn(Cc2ccc(-c3ccoc3)nc2)cn1
InChIKey: BDOFEVRLGSFGCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): c1ccc2oc(-c3ccc(Cn4ccnc4)cn3)cc2c1
InChIKey: VAUXLTVBFLHIEQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.74, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): c1coc(-c2cc(Cn3ccnc3)cnc2-c2ccco2)c1
InChIKey: SERAFSBHWYAMRL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 291.31, ALogP 3.85, HBA 5, HBD 0, PSA 56.99, QED 0.57
Compound (SMILES): Cc1nc2cnccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYTDFOKICJWGHE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.57, ALogP 5.6, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): COc1nc(Cl)c(Cl)nc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: OUZKJGOSIGMDHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.66, ALogP 3.31, HBA 6, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: TZYSLHTWOJFPSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.66, ALogP 2.76, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: VNYIESSUMLDRIN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.46, ALogP 3.71, HBA 4, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIKey: AUMFSVOAGVFNOW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.45, ALogP 3.85, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21
InChIKey: MFNUBLQNLANPCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.44, ALogP 3.98, HBA 4, HBD 1, PSA 79.2, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: WWTUPLYVAGCTLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIKey: NXCDZFUIBFSZSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21
InChIKey: VXEXWVJANXORJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.35, ALogP 5.01, HBA 4, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: XWNQVEPCBCVYHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.49, ALogP 4.01, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: FZQJQWGWGPOIFR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.46, ALogP 4.73, HBA 4, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: BAKJCGFRICITDM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 4.61, HBA 5, HBD 1, PSA 88.43, QED 0.51
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 851.06, ALogP 3, HBA 8, HBD 5, PSA 201.48, QED 0.14
Compound (SMILES): O=C(OCC1CO1)c1ccc(CCc2ccccc2)cc1
InChIKey: NYDUBUPLYJUACQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.03, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: HRCRFYJRHXTUJG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: AZCQQNAUGLPHGR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 0, PSA 35.53, QED 0.71
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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.47, ALogP 4.71, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C(OCC1CCCCO1)c1ccc(CCc2ccccc2)cc1
InChIKey: VVDGLDQVEIVQBM-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.42, ALogP 4.2, HBA 3, HBD 0, PSA 35.53, QED 0.75
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 = 4900 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 = 5100 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 = 680 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: 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 = 70794.58 nM (pChEMBL 4.150000095367432)
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 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC(CO)CO
InChIKey: IWKDZKAHQXMICO-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.35, ALogP 1.72, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: QHOFVOHOQYQADR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: FDRWHNGXYZVQOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 594.25, ALogP 8.55, HBA 5, HBD 2, PSA 53.08, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: DRDXGPAVJFGPAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: NREBCSRPUYUIKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 599.65, ALogP 10.05, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: XARJTJWKPUJBFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 628.69, ALogP 9.2, HBA 5, HBD 2, PSA 53.08, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: IGLAFIPRFSVYKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
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: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Binding affinity to ERG by surface plasmon resonance
Measurement: Kd = 11700 nM (pChEMBL 4.929999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-7-amino-4-methylcoumarin as substrate assessed as inhibition of 7-amino-4-methylcoumarin formation after 30 mins by fluorimetry
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-7-amino-4-methylcoumarin as substrate assessed as inhibition of 7-amino-4-methylcoumarin formation after 30 mins by fluorimetry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-7-amino-4-methylcoumarin as substrate assessed as inhibition of 7-amino-4-methylcoumarin formation after 30 mins by fluorimetry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 1, PSA 73.38, QED 0.75
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O
InChIKey: WQXZSCSXVJCPOG-MFRYECHYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.4, ALogP 3.21, HBA 7, HBD 1, PSA 75.61, QED 0.86
Compound (SMILES): COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-FQZPYLGXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-NSMLZSOPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
InChIKey: CYSRURFSGZEJNU-SCZZXKLOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 186.25, ALogP 0.59, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): COc1ccc([C@@H](O)[C@H](O)CO)cc1OC
InChIKey: NHELEQGRSPWRNT-LDYMZIIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 228.24, ALogP 0.09, HBA 5, HBD 3, PSA 79.15, QED 0.67
Compound (SMILES): C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: OCUXKVCDBHKIIP-QYHQRLDKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 221.34, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CC=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-NWUZEOGLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cc1cccc(C2CCNCC2)c1.Cl
InChIKey: ZVKQARCPEZNELE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cl.FC(F)(F)c1cccc(C2CCNCC2)c1
InChIKey: OGZONGZRKSIERU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 229.24, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Clc1cccc(C2CCNCC2)c1.O=C(O)C(F)(F)F
InChIKey: MWMXKEUTWQIWEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 195.69, ALogP 2.81, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc2c(C3CCNCC3)cccc2c1
InChIKey: OYAPYVCGQLOWKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 211.31, ALogP 3.31, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1cc2c(c(C3CCNCC3)c1)CCCC2
InChIKey: YZLNBPAZPMGEMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 215.34, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cl.c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIKey: LBGZMMNZWGMAGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 200.29, ALogP 2.63, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Cl.FC(F)(F)c1cccc(C2=CCNCC2)c1
InChIKey: RJFISGALWPADNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 227.23, ALogP 3.08, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.Clc1ccc(C2=CCNCC2)cc1
InChIKey: NGDJUNABWNTULX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cl.Clc1cccc(C2=CCNCC2)c1
InChIKey: WHJHLHRSTDZYND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Brc1ccc(C2=CCNCC2)cc1.Cl
InChIKey: VEVVDEKVFXXXGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 238.13, ALogP 2.83, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1.Cl
InChIKey: SECBXDQTDNNDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): OC[C@@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-VEQMMRKXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): CCCCN1CC=C[C@H](O)[C@@H]1CO
InChIKey: NHPSLFSVHQQWQU-UWVGGRQHSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.27, ALogP 0.38, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): OC[C@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-URANKQGBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): OC[C@@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: FSVJCNOLLRABCZ-VEQMMRKXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.56, ALogP 3.21, HBA 4, HBD 2, PSA 52.93, QED 0.62
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-QUISSDDZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53