lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: NTKWSQGHJODGQP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 3152 nM (pChEMBL 5.5)
Descriptors: MW 556.59, ALogP 6.86, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OCC(F)(F)F)c2)cc1
InChIKey: QWDRHJLDLQTEPH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 570.62, ALogP 6.9, HBA 5, HBD 0, PSA 50.6, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: CMVJMSOSNIIAPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 530.63, ALogP 5.73, HBA 6, HBD 0, PSA 59.83, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: GOHSQTTUBLURKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.63, ALogP 4.24, HBA 4, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NN)cc1
InChIKey: YIMGHMAWUWQOGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.37, ALogP 2.16, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCO)cc1
InChIKey: XWHZWBCHFWPAMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.43, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCN2CCOCC2)cc1
InChIKey: OIQHLFADSSGLKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.54, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCN(C)C)cc1
InChIKey: OGNZGBYATLGKBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.5, ALogP 3.24, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C
InChIKey: PULJAKLBEYKQJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 318.38, ALogP 3.84, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)n1C(C)C
InChIKey: WMEWCRUOYDVJLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.44, ALogP 4.04, HBA 6, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): COc1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: DILAVBXKBLNCME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.4, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)cc1
InChIKey: CYIVSRLFQDVVNE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 571.58, ALogP 3.79, HBA 7, HBD 3, PSA 136.18, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)cc1
InChIKey: LDNCXHAZAPZTFT-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.45, ALogP 2.78, HBA 5, HBD 3, PSA 102.04, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)NCc1ccccc1
InChIKey: WUXDSCIXAVYWPS-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.45, ALogP 2.78, HBA 5, HBD 3, PSA 102.04, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1
InChIKey: IYQKIGHXOHWEHK-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.44, ALogP 3.6, HBA 6, HBD 3, PSA 111.27, QED 0.5
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1
InChIKey: WUWPNZYYAGAJGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.36, ALogP 7.16, HBA 4, HBD 2, PSA 75.99, QED 0.3
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: DXYIALDWAIZLFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.5, ALogP 4.57, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: VYMRHGYLWDUCCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.54, ALogP 4.83, HBA 4, HBD 0, PSA 48.3, QED 0.51
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: XCFNDCDGESJSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.54, ALogP 5.84, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: ZFPJGWIYYKYLKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of mouse COX1 in mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CNCCc1cccc(Br)c1
InChIKey: IJCWRWHKCBWPDJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 214.11, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCc1cccc(Br)c1
InChIKey: GYUROIYIUNTCGL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 228.13, ALogP 2.55, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNCCc1ccc(Br)cc1
InChIKey: CJLDHHONSQXJTC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 214.11, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCc1ccc(Br)cc1
InChIKey: RWCMKTSVOYKLQY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 228.13, ALogP 2.55, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1
InChIKey: JCHQKTXDHCBWMH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.56, ALogP 2.01, HBA 7, HBD 2, PSA 137.56, QED 0.33
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)C(F)(F)F)cccc2n1Cc1ccccc1
InChIKey: RTOVXPOPSBJVNW-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.53, ALogP 2.9, HBA 7, HBD 2, PSA 137.56, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-]
InChIKey: YSZAXPOWTBYIJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 217.68, ALogP 2.8, HBA 0, HBD 1, PSA 19.67, QED 0.56
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(Cl)c(=O)n21)N1CCCC1
InChIKey: UMOUWIMNGHMUEL-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.17, ALogP 2.26, HBA 3, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(Oc3ccccc3)c(=O)n21)N1CCCC1
InChIKey: XFDISOKUMMTFQC-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.82, ALogP 3.4, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1
InChIKey: QBFPHRFCUVSRFY-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.84, ALogP 3.33, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(Cl)c(Cl)c3)c(=O)n21)N1CCCC1
InChIKey: OKBIDBGDTUIDFP-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.74, ALogP 4.5, HBA 4, HBD 0, PSA 51.54, QED 0.7
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(F)c3)c(=O)n21)N1CCCC1
InChIKey: LDUSDAYAOHDDLY-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.83, ALogP 3.47, HBA 4, HBD 0, PSA 51.54, QED 0.78
Compound (SMILES): Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@H]2O)cc1O
InChIKey: FUVGPYLFLOWRMC-HZPDHXFCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.3, ALogP 0.91, HBA 7, HBD 6, PSA 130.61, QED 0.45
Compound (SMILES): Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O
InChIKey: YXQXLHSRJUFMFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.28, ALogP 2.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): O=C1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1
InChIKey: JUJOJJFIOBKCID-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 318.28, ALogP 1.06, HBA 7, HBD 5, PSA 127.45, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc3c2OCCO3)cc1
InChIKey: PJXUJOWRGMSQHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.63, ALogP 5.73, HBA 6, HBD 0, PSA 59.83, QED 0.3
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccccc2)c1
InChIKey: NQXRCLOMDZLNSQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.62, ALogP 6.05, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(CC)cc2)c1
InChIKey: QUPZUONIBUTKDR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.67, ALogP 6.62, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1
InChIKey: GTPHSWNKNONVOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 334.42, ALogP 3.39, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(C(=O)NC3CC3)ccc2Cl)cc1
InChIKey: LCHMPMDNAFCOPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.86, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNTBXIFWSWOXPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.45, ALogP 3.39, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(C(=O)NC3CC3)ccc2F)cc1
InChIKey: CCZQCOZJIRYKNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.41, ALogP 3.52, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cccc(NC(=O)c3ccoc3)c2)cc1
InChIKey: IAMSBRBAVAWEBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.41, ALogP 4.34, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(F)cc3)n2)n1C(C)C
InChIKey: RXPIWEJYJNBHBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.36, ALogP 4.11, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(Cl)cc3)n2)n1C(C)C
InChIKey: WUCOMYFXAZOTIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 327.82, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.53, ALogP 2.9, HBA 8, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C
InChIKey: PLAAWTKLLUHHMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 455.59, ALogP 3.05, HBA 8, HBD 1, PSA 96.25, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIKey: YJXDXVFQDXTCIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 419.53, ALogP 3.64, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1
InChIKey: LBVNIESYDKSIJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.99, ALogP 6.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LMRDWMVRJNJYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.54, ALogP 6.16, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): CC(C(=O)NCCC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: QKPQXTBFKAZYEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.57, ALogP 6.33, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OAJFKXVFJAPTQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.54, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): COc1ccc2c(c1C=O)CC(O)OC2=O
InChIKey: JTWDUAARTVHRFU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR
Measurement: IC50 = 21850 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.2, ALogP 0.54, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): COc1cc(Nc2nc(NCCO)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: KMOCARUEXHMRQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.37, ALogP 0.39, HBA 10, HBD 4, PSA 148.92, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCC(=O)OC(C)(C)C)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: BUMDSUVAQUFGCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 443.46, ALogP 1.74, HBA 11, HBD 3, PSA 154.99, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCC(C)(C)N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: ICLJPAGXKRSDCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.44, ALogP 1.13, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
InChIKey: NUGPQONICGTVNA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): OC[C@H]1N[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VCIPQQCYKMORDY-KBYFLBCBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal brush border membrane maltase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.34, ALogP -5.78, HBA 11, HBD 9, PSA 192.33, QED 0.23
Compound (SMILES): OC[C@@H]1CNC[C@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-ZLUOBGJFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucosidase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal brush border membrane maltase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): O=C(OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1
InChIKey: DMUHMLRTLZPLJQ-YDZRNGNQSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.32, ALogP 1.63, HBA 6, HBD 4, PSA 90.82, QED 0.49
Compound (SMILES): O=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: KRKSNZJFCXFNFF-WRWGMCAJSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP -1.47, HBA 5, HBD 5, PSA 101.82, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIKey: DNDCXXSXVWBCJF-UMSGYPCISA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP -1.13, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): O=C(OC[C@H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1
InChIKey: LPEBKSIPCCGPPX-XMTFNYHQSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 449.3, ALogP 1.16, HBA 6, HBD 4, PSA 107.89, QED 0.47
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2c1)N1CCCC1
InChIKey: KBLLVDUPDMDMON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.51, ALogP 4.33, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCCC4)ccc3c2)CC1
InChIKey: ISWXOJVHRGQMGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.51, ALogP 4.33, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(Cl)c3)c(=O)n21)N1CCCC1
InChIKey: FAILJPIXOBXNNF-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.29, ALogP 3.98, HBA 4, HBD 0, PSA 51.54, QED 0.74
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc4ccccc4c3)c(=O)n21)N1CCCC1
InChIKey: VVVJMWJHEMVPDE-NRFANRHFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.91, ALogP 4.34, HBA 4, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCCc3ccc(Cl)c(Cl)c3)c(=O)n21)N1CCCC1
InChIKey: OVPWTKBNVWFLHF-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.77, ALogP 4.54, HBA 4, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccncc3)c(=O)n21)N1CCCC1
InChIKey: QRUWDEWDOUOFIM-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.84, ALogP 2.59, HBA 5, HBD 0, PSA 64.43, QED 0.83
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCCc3ccc(F)cc3)c(=O)n21)N1CCCC1
InChIKey: IBIZWMWNRMJOLZ-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.87, ALogP 3.37, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: DLBAZKJDFGSWLT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(Cl)cc2)c1
InChIKey: DHORIKABYLAAOE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 537.06, ALogP 6.71, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2cccc(F)c2)c1
InChIKey: WAFXEYPCFBCXSE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(NC(=O)c3ccoc3)ccc2Cl)cc1
InChIKey: JMZYWGGMSKIVST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.86, ALogP 4.99, HBA 3, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: JYORANCCBNDSNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 390.44, ALogP 4.35, HBA 4, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CCRHXWNYOZWLTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 403.48, ALogP 4.4, HBA 4, HBD 2, PSA 74.58, QED 0.61
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: RKLQTHJMLRFJRC-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 358.43, ALogP 3.26, HBA 8, HBD 1, PSA 112.76, QED 0.23
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C
InChIKey: SFQJTSXHVUPLIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.68, ALogP 2.99, HBA 9, HBD 1, PSA 99.49, QED 0.47
Compound (SMILES): COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIKey: PBZUWKJLMGWBDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 499.64, ALogP 3.07, HBA 9, HBD 1, PSA 105.48, QED 0.48
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C
InChIKey: PVTKDXZNSUHUMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.53, ALogP 2.61, HBA 8, HBD 2, PSA 99.41, QED 0.61
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C
InChIKey: WCWLSNGOKLMMBH-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 2, PSA 99.41, QED 0.6
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: AJSPXZGDXSOKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 439.99, ALogP 6.81, HBA 1, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: ADJIIHSTLRSGCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.44, ALogP 6.92, HBA 1, HBD 1, PSA 29.1, QED 0.29
Compound (SMILES): COc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: BDKFRSTWXMRHIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.57, ALogP 6.17, HBA 2, HBD 1, PSA 38.33, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(NCCCN)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: PVAHDAYPRWZJPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.42, ALogP 0.74, HBA 10, HBD 4, PSA 154.71, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3c(-c4ccccc4)nnc3c2C(N)=O)cc(OC)c1
InChIKey: JTSSFGDEGJQWBU-UXHICEINSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 502.58, ALogP 3.33, HBA 10, HBD 4, PSA 154.71, QED 0.28
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: LKHOPRZQBRZOTI-WJFTUGDTSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 463.33, ALogP 1.5, HBA 6, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: ZZAALKZEEDABCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.62, ALogP 4.2, HBA 5, HBD 2, PSA 77.57, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)NC4CCCCC4)ccc3c2)CC1
InChIKey: CUPKCDUMNJWBHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.56, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCC3CCCCC3)c(=O)n21)N1CCCC1
InChIKey: NKBQTNIOTHRGTP-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.9, ALogP 3.57, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(C(F)(F)F)cc3)c(=O)n21)N1CCCC1
InChIKey: GYILBTFAJNVMHI-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.85, ALogP 4.21, HBA 4, HBD 0, PSA 51.54, QED 0.72
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3cc(F)cc(F)c3F)c(=O)n21)N1CCCC1
InChIKey: KWINAATXZQRIIS-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.82, ALogP 3.61, HBA 4, HBD 0, PSA 51.54, QED 0.7
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(OCc3cccc(Cl)c3)c(=O)n21)N1CCCC1
InChIKey: FOKXKSUNJHHCDF-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.3, ALogP 3.84, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(NCCc3ccccc3)c(=O)n21)N1CCCC1
InChIKey: HYAAKSZFMMKDSH-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.89, ALogP 3.27, HBA 4, HBD 1, PSA 54.34, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1
InChIKey: DLQSYZMPSWHYMW-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate preincubated for 15 mins under dark condition followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIKey: DMAAYJMSAAIEQW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2c(F)cccc2F)c1
InChIKey: BNCVYQGQRCUXJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.6, ALogP 6.33, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIKey: XZAQMOVYQZIQHA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.6, ALogP 6.33, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3cc([N+](=O)[O-])ccc3OC)c2n1
InChIKey: FRIIBKAVESFGGT-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.45, ALogP 3.27, HBA 9, HBD 1, PSA 121.99, QED 0.21
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: YLJKKYGYBWQQIL-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.41, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.42
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
InChIKey: GPIICZDUEGQUIK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.86, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.3