lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: SIBBDFIHDKKKMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.43, ALogP 2.01, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1
InChIKey: SUYTYQKZLIMSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cc1noc(N)c1-c1ccccc1
InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.Cl
InChIKey: CUYNEHGBVHUQQW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1
InChIKey: QLVUNUROISGIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 1.86, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ANLDGVUMQDNFLD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nn1)C(C)(C)O
InChIKey: AZRUYFVGHLIIFR-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: DOWHYNOOSYBGLF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1nc(C#Cc2cccc(F)c2)cs1)C(C)(C)O
InChIKey: DQVMSIHDHYHVLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 332.4, ALogP 2.57, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)F
InChIKey: OXFZNTJEIXZZHX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 328.36, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLMYPNDHWKVYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.32, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NCC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: DESICAQLOCYSPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.36, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: MKALGTUQEDVBNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: PMJDGBOMLSAHKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: FIRPLSQKTPQORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.26, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: LEGHYUCLUQDPQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.38, ALogP 2.78, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)n2)cn1)C(C)(C)O
InChIKey: HDGKKBZLRCSIDP-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cn2)cn1)C(C)(C)O
InChIKey: IMORXFZWTLQROJ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O
InChIKey: RNLWFUDEBUPLRM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O
InChIKey: KXANHNHKJJLTRQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C
InChIKey: SJMHHWOCFNLISX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.4, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cn1)C(C)(C)O
InChIKey: FWSSNZRHTAACBP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 308.38, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2F)cn1)C(C)(C)O
InChIKey: NVOPPBZNYYYRHV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)cc(F)c2)cn1)C(C)(C)O
InChIKey: GZSIKDLNQQNJLW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2F)cn1)C(C)(C)O
InChIKey: ZVXIUJFVUCTXID-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1
InChIKey: HWEIPNVKHNFUBM-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1
InChIKey: XFRSIIBWDFFWIN-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O
InChIKey: HFRWLEGPUPZQLA-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O
InChIKey: FXEWGXCDEFXUFF-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O
InChIKey: AOLIDMLSLQODDU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cc1)C(C)(C)O
InChIKey: UDFRTFXTUHMSPA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 325.38, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: MTAFLRRDROSFSR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)ccc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: WVZAJEYELQLENA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccncc2)cn1
InChIKey: STAFRSGTRKNXHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1095.85 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.32, ALogP 2.01, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human alpha2A AR
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human alpha2A AR
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human alpha2A AR
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human alpha2A AR
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIKey: GKIDVBFFLSYPRO-RMKNXTFCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: VQCSFAUVYAVXEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.59, ALogP 4.5, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of trypsin-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 20 mins followed by forskolin addition for 10 mins measured after 1 hr by LANCE assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of trypsin-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: KJQSWSCZXIBDAD-FECWTRRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1
InChIKey: OEDWCZQOHLVVLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.33, ALogP 3.23, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: NSNLFHBIYLDZLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.38, ALogP 2.66, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2C1=O
InChIKey: WQINSVOOIJDOLJ-UHFFFAOYSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 205.17, ALogP 0.37, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-HNNXBMFYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 26446 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-INIZCTEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 92742 nM (pChEMBL 4.03000020980835)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-MRXNPFEDSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 66957 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 20197 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 2542 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 17678 nM (pChEMBL 4.75)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 in presence of 20 uM ATP
Measurement: IC50 = 232.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIKey: YIYVRBYUJQVAJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: ZMSNARUZUICOMA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q59643
Assay: Stimulation of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPbeta (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Br)c3)cc2N1
InChIKey: MHQJPPPGGALWQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 49170 nM (pChEMBL 4.309999942779541)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.42, ALogP 1.71, HBA 6, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)NO
InChIKey: IVQNYNVXTUYYFR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NO
InChIKey: URIKLEJPYMMEBH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 7626 nM (pChEMBL 5.119999885559082)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)NO
InChIKey: VCASEBIJMMTOBI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: APPNLLFVKPQJGQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): Cc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1C.Cl
InChIKey: GQUMYDSHDGDFBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.47, ALogP 2.48, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2c1CCCC2
InChIKey: PNVHGUBZLFRTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.51, ALogP 2.74, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIKey: GCZVENXNJHQNJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc2ccccc2c1
InChIKey: UEDMTBMVXYLWGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
InChIKey: FTTPDSPOIZYHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.5, ALogP 3.02, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2cccnc12
InChIKey: FHNANKMZHPFQCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.46, ALogP 2.41, HBA 5, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: VAYCKNHOLGBOIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: OSFWALZFUWZAIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UXXXYMHRSGDPEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIKey: QAUBCKFEHFKFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: CAAIELWTMXFJLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: RHKXQSSSUXOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51