lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCN(c2cccc(-c3cccs3)n2)N1
InChIKey: UNVYWNDGHFZNSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): O=C(O)c1cc(CCCc2ccccc2)[nH]n1
InChIKey: JDCXDGHZXKZHQL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.27, ALogP 2.28, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1cc(CCc2ccccc2)[nH]n1
InChIKey: HHEBXMNODWRUEV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 216.24, ALogP 1.89, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CN1CCN(c2cccc(N)c2)CC1
InChIKey: RJGHJWKQCJAJEP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5ccccc5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: BSIJLYWTRJTLSW-TYPHKJRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cccc(F)c5s4)C[C@@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-NSHGMRRFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): Cn1c(=O)ccc2ccc(CSc3cc(C4(C)COC(C)(C)O4)cs3)cc21
InChIKey: OQZCXCZVMCNNKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.55, ALogP 4.89, HBA 6, HBD 0, PSA 40.46, QED 0.58
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: GSJZOJAHUUKBBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.53, ALogP 4.88, HBA 5, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: GQDIRQLYTRXMOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.59, ALogP 4.15, HBA 6, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCCCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SOFCALBWICNNCF-NJVYMIGSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1050.4
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2cccc3ccccc23)C[C@@H]1C(=O)O
InChIKey: PPDAHBRJSUSBOF-FRHDOYHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 636.75, ALogP 5.66, HBA 6, HBD 3, PSA 124.2, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@@H]1CC(=O)O
InChIKey: LYDQJDQNIFCIJD-CYBSVGEGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 635.16, ALogP 5.55, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](OCc2cccc(Cl)c2)C[C@@H]1C(=O)O
InChIKey: YYRXXDQPSMZLGD-CILWNPITSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 635.16, ALogP 5.3, HBA 6, HBD 3, PSA 124.2, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(OC)cccn12
InChIKey: HGMCRDODMFNWEQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): c1cc(OCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: OWINJKNPCPHOEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.46, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): c1cc(OCCCN2CCOCC2)ccc1CN1CCCCC1
InChIKey: KUIIIXUFHYLJSU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 318.46, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CN(C)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: IKVLVLHDFWSKRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c([N+](=O)[O-])cccn12
InChIKey: QEIAHRWZHCQAJM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.89, ALogP 4.75, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CC(=O)S[C@H](C(=O)c1cccc2ccccc12)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OOTCILHILVZMIW-GMVOTWDCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.5, ALogP 3.38, HBA 5, HBD 1, PSA 91.75, QED 0.73
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YBHQSLRGUGJBNN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.95, ALogP 4.43, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: DICHVUOTONTMRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 359.51, ALogP 2.64, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: CGFMRMTVXXMSJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 331.5, ALogP 2.69, HBA 4, HBD 0, PSA 18.95, QED 0.72
Compound (SMILES): c1ccc(NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: PLTZXAGYCBQZDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 324.47, ALogP 4.55, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): O=C1NCCN(c2cccc(-c3nccs3)c2)N1
InChIKey: SKOVZCGQUNIYPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CNC1CCCCC1
InChIKey: VMBGKHZBGBIRGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 330.52, ALogP 4.36, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCOCC1
InChIKey: SWBLVOLQPQNGMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 318.46, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C(=O)OC)cn12
InChIKey: BPLMEUNUFDMJRN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 393.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cccn12
InChIKey: KSKDWDPHIMOLTI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CC(C)C1CN(c2ccccc2)NC(=O)N1
InChIKey: ZANGYPYBJDVPLH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 219.29, ALogP 1.75, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCC1CN(c2ccccc2)NC(=O)N1
InChIKey: WKNATSORIOGKES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 205.26, ALogP 1.5, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cccc(F)c5s4)C[C@H]3C)cccc2[nH]1
InChIKey: LVZXIRSLFCVVQC-GGPKGHCWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 452.6, ALogP 5.84, HBA 4, HBD 2, PSA 48.49, QED 0.39
Compound (SMILES): C[N+]1(C)CCN(C2=CC(=O)CC2)CC1.[I-]
InChIKey: IFXIMIWANZICEO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: compound was evaluated for pKi
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 195.29, ALogP 0.63, HBA 2, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CC(=O)S[C@H](C(=O)c1cccc(F)c1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PZYULGLJQCUJFF-OOVXXXAESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 381.43, ALogP 2.37, HBA 5, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1)c1ccccc1
InChIKey: IZVFJWQTZREPAP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.48, ALogP 3.28, HBA 5, HBD 1, PSA 91.75, QED 0.7
Compound (SMILES): O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: JQTULICRTAABED-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.38, ALogP 4.04, HBA 5, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c([N+](=O)[O-])cccn12
InChIKey: PYBLZEURYDVFMV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): O=C(c1ccc(Br)cc1)C(S)CC(=O)N1CCCC1C(=O)O
InChIKey: YQXLKMYUPOFDIK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 386.27, ALogP 2.4, HBA 4, HBD 2, PSA 74.68, QED 0.6
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FLZLYXVGRMMKAQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.51, ALogP 3.65, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cccn12
InChIKey: BFQUJCKLMRTFTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C(N)=O)cn12
InChIKey: UWSLDKSEIJRUES-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.48, ALogP 3.29, HBA 4, HBD 1, PSA 80.7, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: KASUIZUNZKUDOG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 397.95, ALogP 5.63, HBA 3, HBD 0, PSA 37.61, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): c1cc(OCCCC2CCCCC2)ccc1CN1CCCCC1
InChIKey: JDYVNSDFLMTPJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.5, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: QWXZXAJVNZLOLY-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.48, ALogP 2.94, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1ccccc1
InChIKey: NDOQQTZEXVGVQK-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.47, ALogP 3.16, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: KLVGOSZZVGDDAI-MGJFLXRESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1022.35
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZHASOFYLZJQXNV-NWKHDOMOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1036.38
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCCCCN=C(N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MJXWEQYJQUNXJN-KKTZDRMYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1050.36
Compound (SMILES): CC(=O)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1
InChIKey: DENAXACKAGDVKJ-QGZVFWFLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.48, ALogP 4.5, HBA 6, HBD 0, PSA 48.42, QED 0.76
Compound (SMILES): CC(=O)S[C@@H](C(=O)c1cccc(F)c1)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PZYULGLJQCUJFF-JMPLFQLZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 2.37, HBA 5, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: YXCFBMNNFYPYHM-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 622.67, ALogP 4.78, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: WYDBLLMRZLYJNI-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 655.58, ALogP 5.81, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: YLMFCHMPSNYJTO-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 631.69, ALogP 4.41, HBA 8, HBD 3, PSA 167.34, QED 0.23
Compound (SMILES): CC(=O)S[C@H](C(=O)c1ccccc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FLRNAFWKDUMBPC-WPGHFRTFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.44, ALogP 2.23, HBA 5, HBD 1, PSA 91.75, QED 0.78
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: FXIHCHYYMBSSAP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 454.06, ALogP 7.19, HBA 3, HBD 0, PSA 37.61, QED 0.26
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-AQNXPRMDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(I)cc2)C[C@@H]1C(=O)O
InChIKey: IAHIMKPCHPPHAL-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 712.59, ALogP 5.11, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)O
InChIKey: NMXCOXVKKQQXAZ-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 604.68, ALogP 4.65, HBA 6, HBD 3, PSA 124.2, QED 0.34
Compound (SMILES): COC1(c2sc(Sc3ccc4c(c3)CCC(=O)N4C)nc2C)CCOCC1
InChIKey: DZWLXGOMXPGGJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.56, ALogP 4.16, HBA 6, HBD 0, PSA 51.66, QED 0.77
Compound (SMILES): COC1(c2cc(Sc3ccc4c(c3)CCC(=O)N4C)sc2C)CCOCC1
InChIKey: BGGZULNZDVQMNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.57, ALogP 4.77, HBA 5, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIKey: WQTIHJORCCUQBO-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.59, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1133.34
Compound (SMILES): CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(N)=O)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIKey: XGNOZFBFCAKWQW-HWKKFYSMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 782.94, ALogP -1.14, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): COC1(c2cc(Sc3ccc(/C(C)=N/O)cc3)cc(F)c2C)CCOCC1
InChIKey: MZYJSHZXTYDGIB-HZHRSRAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.49, ALogP 5.14, HBA 5, HBD 1, PSA 51.05, QED 0.44
Compound (SMILES): COC1(c2cc(Sc3ccc(N(C)C(C)=O)cc3)cc(F)c2C)CCOCC1
InChIKey: KHVAMVGYEAHSBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.52, ALogP 4.92, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIKey: LEJAJZFXBDSODT-XZOQPEGZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.56, ALogP 4.9, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
InChIKey: LZMJPLNFPWMYJE-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.49, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1
InChIKey: ZNEAEMOGRAJFJZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1
InChIKey: OUGRNXPVTYJQNC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 362.44, ALogP 5.21, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCc1cccc(N2CCNC(=O)N2)c1
InChIKey: NCSKYDATTOPVJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 205.26, ALogP 1.28, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: PFHBMJQWZOEYKW-GSPGWMPHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 734.9, ALogP -1.73, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): CC1NCCc2c1[nH]c1ccccc21
InChIKey: LPIJOZBIVDCQTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 186.26, ALogP 2.37, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): COC1(c2cc(Sc3ccc4c(c3)OCC(=O)N4C)cc(F)c2C)CCOCC1
InChIKey: OYEUBYXWCASZTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.5, ALogP 4.29, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): C/C(=N\O)c1ccc(S(=O)(=O)c2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: KCVXDXGETJMWGO-LSCADSNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.5, ALogP 3.78, HBA 7, HBD 1, PSA 85.19, QED 0.48
Compound (SMILES): O=C(O)CS/C=C/c1ccccc1
InChIKey: IUEVBKDVPSQVLM-VOTSOKGWSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Kinetic constant for inhibition of peptidylglycine alpha hydroxylating monooxygenase (PHM) was determined
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 194.25, ALogP 2.48, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(=O)S[C@@H](C(=O)c1ccccc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FLRNAFWKDUMBPC-DIOULYMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.44, ALogP 2.23, HBA 5, HBD 1, PSA 91.75, QED 0.78
Compound (SMILES): O=C1CC2CCC1C(N1CCCC1)C2c1c[nH]c2ccccc12
InChIKey: MNUMPEVJOGZKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in mouse hippocampus
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 308.43, ALogP 3.71, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CC(c2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: PEQILDCMULERGE-GONNHNTPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 604.15, ALogP 6.14, HBA 4, HBD 3, PSA 111.73, QED 0.3
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-WRNQCIFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: CNTRGMQYQCVCNP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.61, ALogP 6.53, HBA 3, HBD 0, PSA 37.61, QED 0.3
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIKey: MBTNZOCGXGVNLT-ZCNNSNEGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 14.35 nM (pChEMBL 7.840000152587891)
Descriptors: MW 464.63, ALogP 5.71, HBA 5, HBD 2, PSA 57.72, QED 0.37
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: DMZJFBKOUHBFQM-OCPBWFIYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.33, ALogP 4.42, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC1CN(c2cccc(-c3ccco3)c2)NC(=O)N1
InChIKey: RTUZBQMSFHNYES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 257.29, ALogP 2.37, HBA 3, HBD 2, PSA 57.51, QED 0.87
Compound (SMILES): O=C1NCCN(c2cccc(-c3ccsc3)c2)N1
InChIKey: NYBPIWZEYFBIRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 259.33, ALogP 2.45, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C1NCCN(c2nc3ccccc3s2)N1
InChIKey: CHXPSCAUADFFLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 234.28, ALogP 1.33, HBA 4, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): COc1ccc(Cc2cc(C(=O)O)[nH]n2)cc1
InChIKey: NAFKZOYOVTVMPV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 232.24, ALogP 1.71, HBA 3, HBD 2, PSA 75.21, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cc(C(=O)O)[nH]n2)cc1
InChIKey: YWGSGQQFILECOE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 216.24, ALogP 2.01, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CC(c2ccccc2)C[C@@H]1C(=O)O
InChIKey: MVEKUOLJKGMOST-WTXSNGIESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 569.7, ALogP 5.49, HBA 4, HBD 3, PSA 111.73, QED 0.35
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIKey: UCLLOWUBRGAMCO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Concentration required for 50% Inhibition of activity against Yersinia Protein-tyrosine phosphatase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 612.54, ALogP 4.23, HBA 9, HBD 3, PSA 190.8, QED 0.13
Compound (SMILES): COC1(c2cc(OCc3ccc4c(ccc(=O)n4C)c3)cc(F)c2C)CCOCC1
InChIKey: INSUFLQAMNJRIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.47, ALogP 4.22, HBA 5, HBD 0, PSA 49.69, QED 0.63
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Br)cc1
InChIKey: OGAYJFQSMSLPAW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 428.3, ALogP 2.75, HBA 5, HBD 1, PSA 91.75, QED 0.7
Compound (SMILES): CC(=O)S[C@@H](C(=O)c1ccc(Br)cc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UWIBVAUAEBBHOQ-FUEDEBDSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.33, ALogP 2.99, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): COc1cccc2sc([C@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]c(C)cc34)cc12
InChIKey: GMRTVPLFEYAKKH-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.64, ALogP 5.85, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3ccccc3c2)CC1
InChIKey: WZTXLKNXNIFASN-FYWRMAATSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 443.59, ALogP 4.58, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
InChIKey: PWRPUAKXMQAFCJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 291.4, ALogP 2.92, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(I)cc1)C2
InChIKey: QCUDYJXEEDCQAN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.3, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: LRUKRYSFUMBIKG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.29, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C
InChIKey: MRQUPZXQXMODNB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 274.32, ALogP 3.69, HBA 3, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2ccc(C)cc12
InChIKey: HJMYCPSZGDHIRL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 260.29, ALogP 3.21, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CCNCC2)cc1
InChIKey: ABHGGPDVTGXLFS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1
InChIKey: BOSZNBOLDRTAQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 418.41, ALogP 5.99, HBA 3, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccnc2)CC1.O=C(O)C(=O)O
InChIKey: RJYWEUOEUFNJJK-ASTDGNLGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.52, ALogP 2.82, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(N4CCCCC4)cc3)cc21
InChIKey: HTMYZCZZPWYERH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 4.35, HBA 4, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: NRTKZRSMJTZBHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.53, HBA 4, HBD 0, PSA 52.08, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIKey: JADQIZMTGFFEHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.59, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCNCC2)cc1
InChIKey: XLADLHOGPMXYHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1
InChIKey: AMUHOYIQEKDLJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.41, ALogP 4.18, HBA 2, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCNCC2)cc1
InChIKey: LRPPPKQPCRCVLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.52, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: DFLFDHXLMTYYEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.43, ALogP 4.49, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1
InChIKey: MBUIIOVYVHAZOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 332.85, ALogP 4.84, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(N)=O)N3C)cc1
InChIKey: JUCKUCRGESCGCX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4398 nM (pChEMBL 5.360000133514404)
Descriptors: MW 258.36, ALogP 2.05, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2
InChIKey: MNGVDWYOFWLFNF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.81, ALogP 1.97, HBA 3, HBD 2, PSA 52.57, QED 0.84