lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GOJFTLJDUNFYCJ-MMKMLUHNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.33, ALogP 4.25, HBA 4, HBD 2, PSA 87.07, QED 0.66
Compound (SMILES): COc1cccc2c1C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2
InChIKey: CBAILBZVEPFBDC-UKILVPOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 580.28, ALogP 6.4, HBA 6, HBD 0, PSA 52.41, QED 0.28
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC
InChIKey: UAGBKVIPZKMMLW-BVAGGSTKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.37, ALogP 6.93, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CC(=O)N[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIKey: OKONUZXONDSDEG-MOPGFXCFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.23, ALogP 5.36, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: GYVSDGRZPBXQQE-NJYVYQBISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.34, ALogP 6.41, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CN1C(=O)CO[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: OUTBUVLNDIYGFF-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.12, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: XHMBUTLIIFQBNB-VXNXHJTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.26, ALogP 6.57, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: NFFXQTHZDQEVMP-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.34, ALogP 5.88, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-XPWALMASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(Br)cc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: RHWGELPEQKFUHE-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 594.14, ALogP 6.86, HBA 2, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIKey: GLPNWSBFGKTKTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 400.39, ALogP 3.63, HBA 5, HBD 3, PSA 108.58, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(CO)cccc34)nc12
InChIKey: KQBJFWRJYGUZTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.41, ALogP 2.52, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(C(C)(C)O)cccc34)nc12
InChIKey: NLQOKMKYJKNJGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.46, ALogP 3.26, HBA 5, HBD 4, PSA 119.58, QED 0.43
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCNCC4)c3n2)c2ccc(F)cc21
InChIKey: VSAIMZAFUWHQMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.45, ALogP 2.52, HBA 6, HBD 3, PSA 100.52, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIKey: MNULNRKCIHEFMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.46, ALogP 2.3, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4COCC(N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-VXGBXAGGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIKey: HIOJJTOXZJLZKX-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.31, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-KUSKTZOESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1796 nM (pChEMBL 5.75)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]21.Cl
InChIKey: SGJOLVLEAQVGFB-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.25, ALogP 1.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIKey: QNXFKNOHBYRJEY-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 222.67, ALogP 1.14, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: CCFJJHFDZNFADQ-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 202.26, ALogP 0.79, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIKey: QEYATYWUPMRWQP-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 5812 nM (pChEMBL 5.239999771118164)
Descriptors: MW 188.23, ALogP 0.49, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: BUUCCZQTOWADCK-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: LCSUYPLAJDFOPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: KDQDLBUUQXAIEY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.76, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: TVRYULRVVKKIMV-GNAZCLTHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIKey: GYAMIAFDFGPBLN-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 257.12, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ATRDWUIBOZSQLL-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.Cl
InChIKey: SPUFPAWPFKPQSW-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 264.76, ALogP 2.04, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: PORJTZAEJQLNJS-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 216.28, ALogP 1.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: OYVMLFPEBRBZAD-LYCTWNKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.31, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC(O)(Cc3ccccc3)C2)cc1Cl
InChIKey: NOTNXUMZXQAPPB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.8, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.94
Compound (SMILES): N#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIKey: MZHRLYSIRDXSOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 222.68, ALogP 1.78, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccccc3)C2)cc1Cl
InChIKey: IBMUCEBOZFGDGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.77, ALogP 3.31, HBA 3, HBD 1, PSA 47.26, QED 0.93
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccc(F)cc3)C2)cc1Cl
InChIKey: APGSUVBRVVNRPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.76, ALogP 3.45, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(F)cc1
InChIKey: OVDZZJAUKDINIY-SGTLLEGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.79, ALogP 3.84, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIKey: CONUXBCBVUEWCE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 2.8, HBA 4, HBD 2, PSA 90.35, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1
InChIKey: KORIGYKUUPAWED-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.06, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)nc1
InChIKey: UAOZWGPKKJVBSQ-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIKey: GKWGLSVLWXPCQU-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.79, HBA 5, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-CWTRNNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at wild type Androgen receptor in human LNCaP-hr cells assessed as prostate specific antigen secretion measured after 3 days by enzyme-immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1
InChIKey: OSTYBKGPXMJZRP-QKKBWIMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.88, ALogP 3.22, HBA 5, HBD 1, PSA 80.46, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(OC)c3)[C@H]2C)cn1
InChIKey: LDUKQKKGUQPSNE-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.42, ALogP 1.81, HBA 6, HBD 2, PSA 98.48, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)cc3)[C@H]2C)cn1
InChIKey: WLYBSAPGUZCDGP-DJJJIMSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.4, ALogP 1.8, HBA 5, HBD 2, PSA 89.25, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIKey: OKEFCPLFHOVMQE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.39, ALogP 1.94, HBA 5, HBD 2, PSA 89.25, QED 0.88
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NOMMDDJXQZMDFN-UKTHLTGXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 387.42, ALogP 1.9, HBA 6, HBD 2, PSA 131.51, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: GHISFLWEZHJNCZ-XYOKQWHBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.39, ALogP 1.59, HBA 6, HBD 3, PSA 142.51, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SNMPAPSBGBKXIB-YRNVUSSQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 359.36, ALogP 1.29, HBA 6, HBD 4, PSA 153.51, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MHRHXOFNYLOFBQ-FMIVXFBMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 343.36, ALogP 1.59, HBA 5, HBD 3, PSA 133.28, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLPNGVMWJRAKDJ-SDNWHVSQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 370.43, ALogP 1.95, HBA 5, HBD 2, PSA 116.29, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVHOSNWOURHMFC-DUEVJXGLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 353.4, ALogP 2.44, HBA 4, HBD 2, PSA 113.05, QED 0.49
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMEIBNMJGNTCBC-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 333.39, ALogP 1.94, HBA 5, HBD 2, PSA 113.05, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VIYDJORIKGLHBK-KPKJPENVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 371.37, ALogP 1.61, HBA 6, HBD 2, PSA 131.51, QED 0.62
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKWVTUATPSJHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.36, ALogP 1.81, HBA 5, HBD 3, PSA 126.25, QED 0.67
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVVSPMCJJRRQDX-XSFVSMFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 343.37, ALogP 1.26, HBA 6, HBD 3, PSA 137.44, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)=C(\S)Nc1ccccc1
InChIKey: SUJMKTHGHQXFCQ-JQIJEIRASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 374.45, ALogP 2.05, HBA 6, HBD 4, PSA 125.08, QED 0.36
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: IXGBFMMLEHEAAF-MNDPQUGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 441.49, ALogP 2.16, HBA 8, HBD 2, PSA 145.72, QED 0.53
Compound (SMILES): N#CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IQSWUJWQROLSRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 239.26, ALogP 0.19, HBA 4, HBD 2, PSA 113.05, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QVZVTKGJWKKFND-FMIVXFBMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.81, ALogP 2.53, HBA 4, HBD 2, PSA 113.05, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LEEOVQVTACFZCO-YRNVUSSQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 396.25, ALogP 3.19, HBA 4, HBD 2, PSA 113.05, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YWYCMJVJVXTPGX-FMIVXFBMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 372.36, ALogP 1.79, HBA 6, HBD 2, PSA 156.19, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QXQNJZWSHHTRMF-JLHYYAGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: QPIROHVZMLYRNN-YRNJLPRFSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Inhibition of AgrC in mid-exponential phase Staphylococcus aureus SA502A assessed as beta-lactamase activity incubated for 80 mins by spectrophotometric method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 961.13, ALogP -2.18, HBA 15, HBD 12, PSA 344.78, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: XPKGMCYKZWSYOP-WYVRSQLJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1281.65
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: OHFIWSOBMCFQPM-LTKHSRKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1170.51
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HSMNENQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-HCCLCSBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-KNWPELBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HDKAIKTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-IWLMWFOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1392.8
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-CRAIPNDOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@H](c1ccccc1)[C@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: WDFMVSDPRALOJK-QAPCUYQASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 283.37, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: YHCLEHAMAKETBI-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.37, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: YHCLEHAMAKETBI-SJLPKXTDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 267.37, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: KBLODNDMWLXBEK-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: KBLODNDMWLXBEK-RHSMWYFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: UUSPTDRDECONSP-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: UUSPTDRDECONSP-RHSMWYFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)cc1
InChIKey: FDZMWAFQMOJQFO-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)cc1
InChIKey: FDZMWAFQMOJQFO-RHSMWYFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: NCBYCBRHLYXVNZ-RHSMWYFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 271.33, ALogP 3.56, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): N#Cc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: YVEIFDFSCWTJRT-SJLPKXTDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.36, ALogP 3.29, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): FC(F)(F)c1ccc(O[C@H](c2ccccc2)[C@H]2CCNC2)cc1
InChIKey: LVUBCLOONUNZAC-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.34, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: RRGCJEHCXSKPFY-RHSMWYFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 298.34, ALogP 3.32, HBA 4, HBD 1, PSA 64.4, QED 0.68
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: MCHVXQNUHBOZIA-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: MCHVXQNUHBOZIA-CXAGYDPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: DRRQCYGCMNHHQK-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: URVPSAOJVKMKND-BBRMVZONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cccc(Cl)c1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: URVPSAOJVKMKND-CZUORRHYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-CXAGYDPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@H](COc1ccc(C(=N)N)cc1)CO2.O=C(O)C(F)(F)F
InChIKey: XUZFUNHRJUCLPQ-VZYDHVRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@@H](COc1ccc(C(=N)N)cc1)CO2.O=C(O)C(F)(F)F
InChIKey: XUZFUNHRJUCLPQ-FTBISJDPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28