lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCc1ccccc1
InChIKey: XALKSMFHDRJAKZ-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)nc[nH]c43)CCC12
InChIKey: UWSZBXUQILDRMN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.64, ALogP 5.21, HBA 6, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
InChIKey: FYXLHXKTNFICLL-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of myristoylated AKT1 M227G mutant expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.56, ALogP 5.32, HBA 4, HBD 3, PSA 92.61, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(I)c2)c2c(N)ncnc21
InChIKey: CVRIGUMSLGSWEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of myristoylated AKT1 M227G mutant expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.26, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: IMTZHKQCVJWSGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.56, ALogP 3.06, HBA 6, HBD 2, PSA 117.17, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: IMYUAOCJILGNAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.56, ALogP 5.04, HBA 5, HBD 2, PSA 82.72, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)Cc3nn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: SXHGHJDUEYJWBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.55, ALogP 4.44, HBA 6, HBD 2, PSA 95.61, QED 0.36
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-KMGUSPSJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: VPIGGHQZYNIAQH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.51, ALogP 5.84, HBA 4, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: OJLDCECJEYKULS-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: JDLUSVQXUAJZDS-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-WHXUGTBJSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 31270 nM (pChEMBL 4.5)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: OCINIHGZWSHFSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)c21
InChIKey: ROZXJVHSZADRDQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(Cl)c3)c21
InChIKey: JZADYPMFQOBMGC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccc(Cl)c1
InChIKey: MOEMZDNFRMSDIA-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCc1ccccc1
InChIKey: ALPWYQATULXWEM-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.49, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CN(c1cccc(Br)c1)c1nc(N)nc2[nH]c(Cc3ccccc3)cc12
InChIKey: SKKIJQLGOTXDRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human A431 cells
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.3, ALogP 4.66, HBA 4, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JDVGXAWXFUODNG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.88, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CQXAPCMYRSTDGK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.26, ALogP 2.45, HBA 6, HBD 1, PSA 70.17, QED 0.74
Compound (SMILES): CO/N=C1/C[C@H](c2nc(C)no2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: PFGOHCJFGDEHAX-SWYXWEQBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.44, ALogP 3.94, HBA 6, HBD 0, PSA 80.82, QED 0.63
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O
InChIKey: JGPXOOWVPAZCMZ-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 385.46, ALogP -1.45, HBA 5, HBD 5, PSA 145.5, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(-c3nc(-c4ccc5c(c4)Cc4cn[nH]c4-5)c(-c4ccncc4)[nH]3)cc2)CC1
InChIKey: WKFRHTGMVITXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 473.58, ALogP 4.85, HBA 5, HBD 2, PSA 76.73, QED 0.38
Compound (SMILES): c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc3c(c2)Cc2cn[nH]c2-3)ccn1
InChIKey: QCVYALPOVDXDJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.47, ALogP 3.9, HBA 4, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-SRUILXRCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIKey: ZCEACWHBZXPKIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.49, ALogP 6.14, HBA 3, HBD 3, PSA 69.14, QED 0.33
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
InChIKey: IAXIHKJASWPASP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.44, ALogP 5.25, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: KFAFRWFUXQYYSW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: CYGVOJDKMSFPSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCc1ccccc1
InChIKey: BWPOQJVXDJYEQS-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 309.45, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1
InChIKey: MGISPZACVQKKJZ-DHIUTWEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.51, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): C#CCN1CCCC[C@@H]1[C@H](C(=O)OC)c1ccccc1
InChIKey: JZWSHRDYZHBSBM-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.36, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C1C2=C(CC=CC2)C(=O)c2c(Nc3ccc(S(=O)(=O)O)cc3)ccc(Nc3ccccc3)c21
InChIKey: SDESBZMPZFKGQZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase B assessed as change in enzyme activity at pH 5
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.52, ALogP 5.45, HBA 6, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(Oc3ccccc3)cc2)c1O
InChIKey: VTVHXELGOUYDFF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.39, ALogP 3.99, HBA 5, HBD 3, PSA 74.61, QED 0.63
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC1C(=O)C=CC(=O)C13
InChIKey: HIGHIWUTLZSDIB-KPZMWQTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 301.34, ALogP 0.92, HBA 4, HBD 0, PSA 71.52, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cn1
InChIKey: QIEUMSLIZIBCSF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: XXQJTCJGKPRZLS-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 427.55, ALogP -0.42, HBA 5, HBD 5, PSA 145.5, QED 0.28
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1
InChIKey: ODARJJPHVIUCAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.59, ALogP 3.62, HBA 6, HBD 1, PSA 81.5, QED 0.4
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)Cc2cn[nH]c2-3)c(-c2ccncc2)o1)N1CCOCC1
InChIKey: PODSYLIWTRZWJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.45, ALogP 3.78, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-HRZHTRQKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIKey: LIYOMQNHCSVUSQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.48, ALogP 5.53, HBA 4, HBD 3, PSA 82.03, QED 0.36
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O
InChIKey: PKIUGBYVCDETHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.47, ALogP 4.93, HBA 5, HBD 3, PSA 94.92, QED 0.38
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21
InChIKey: NDKSGMZPQSPVNP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.82, ALogP 4.82, HBA 7, HBD 2, PSA 98.89, QED 0.44
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(Cl)c3)c21
InChIKey: KPILPRJNCZJVNG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.91, ALogP 5.01, HBA 7, HBD 2, PSA 98.89, QED 0.47
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCCc1ccccc1
InChIKey: QQICWLNJJOCDRX-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 323.48, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1
InChIKey: XVKLBDMBGQDLKH-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.51, ALogP 4.73, HBA 5, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O
InChIKey: NSKWMQYYDIHNHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.33, ALogP 2.4, HBA 5, HBD 2, PSA 106.42, QED 0.44
Compound (SMILES): Cc1ccccc1Cc1cc2c(N(C)c3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: WCTLSBBVUJVVIG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human A431 cells
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 422.33, ALogP 4.97, HBA 4, HBD 2, PSA 70.83, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: WMJKVGOXCWQOSC-DZKIICNBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 426.51, ALogP -0.07, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)Cc2cn[nH]c2-3)c(-c2ccncc2)o1)N1CCNCC1
InChIKey: FRFPSJFGFFBUKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.47, ALogP 3.35, HBA 5, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1
InChIKey: KTLARTYRCYUKMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.49, ALogP 3.69, HBA 5, HBD 1, PSA 78.26, QED 0.48
Compound (SMILES): COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-VDFIJDOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: YROYMPDJQKBNTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.43, ALogP 4.7, HBA 3, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: NAKVZBYNDIOTLA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 422.42, ALogP 4.84, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c21
InChIKey: VRFCECOEWLDCBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.89, ALogP 5.34, HBA 7, HBD 2, PSA 107.1, QED 0.44
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1Cl
InChIKey: PTVGLJNCRIJPAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.93, ALogP 5.09, HBA 7, HBD 2, PSA 98.89, QED 0.45
Compound (SMILES): COC(=O)[C@H](c1ccc(OCO)c(CO)c1)[C@H]1CCCCN1C
InChIKey: ZTHMFMBSPZBPFZ-GDBMZVCRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.39, ALogP 1.25, HBA 6, HBD 2, PSA 79.23, QED 0.61
Compound (SMILES): COC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1
InChIKey: BLBRFFAJTBEQKE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 278.31, ALogP 1.99, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1CCCCN1
InChIKey: RSOXCXUATQTTPO-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: OVRMMZYXPJMFEG-DZKIICNBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.53, ALogP -0.5, HBA 5, HBD 5, PSA 145.5, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C=C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: FSMBZPAWSICZTC-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 412.49, ALogP -0.16, HBA 5, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl
InChIKey: RVBVBUPGVORCBH-KAVGSWPWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 using KKISGRLSPIMTEQ as substrate incubated for 60 mins in the presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.24, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CNC/C1=C\c1ccccc1Br
InChIKey: SRIXJFUIIDOCNK-KAVGSWPWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding affinity to DYRK2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.14, ALogP 4.85, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cnn(C)c3-4)c(-c3ccncc3)o2)CC1
InChIKey: QRPUOEBNLLSBRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 3.63, HBA 7, HBD 0, PSA 70.64, QED 0.36
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3ccccc3)ccc2[nH]1
InChIKey: FJZVGAMGJSVAKT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: ZDULASPLGWWYKL-CYWWGENVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 544.65, ALogP 3.66, HBA 7, HBD 3, PSA 112.27, QED 0.26
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: NYAOFNPTQGNQKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.88, ALogP 5.36, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: MNKBFXBSNSUUTP-IBGZPJMESA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.55, ALogP 3.53, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc1C(F)(F)F
InChIKey: UJGMGCAPRZKCKG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.86, ALogP 6.09, HBA 6, HBD 2, PSA 90.3, QED 0.35
Compound (SMILES): COC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1CCCCN1
InChIKey: OEDRYWNFYNZHQY-IUODEOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.36, ALogP 2.1, HBA 5, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: QUIVXFJDADACBW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: VBHCUZDKZGJZIM-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.48, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: QAFDQEHMDFNLLT-LZDSYCOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 1.45, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: DJWSGCMPYDSWQU-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.5, ALogP -0.08, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2[nH]1
InChIKey: WAAKRUBTMODUFK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.78, ALogP 4.78, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(S(=O)(=O)O)c3)ccc2[nH]1
InChIKey: UWMYWRABQSOMCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 75720 nM (pChEMBL 4.119999885559082)
Descriptors: MW 330.37, ALogP 2.98, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ICMYUZJRKLEKDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.19, ALogP 5.04, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MEPNUQXOYQXDBH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.36, ALogP 3.67, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1
InChIKey: RASKUFRIXVZDBS-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: MSTXJJGAXXJCBY-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): COc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IHLSYSUPBGFXLU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.58, ALogP 5.04, HBA 6, HBD 1, PSA 48.95, QED 0.3
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: LPJWLEWNHDOAQS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.94, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.32
Compound (SMILES): NC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: UMTRWYIEQNNYPX-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.42, ALogP 3.31, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: CHORGEUAVDKAHW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 295.43, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: DTTOLVNXCPQXSP-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 309.45, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=S)CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: SOFITECXFFYPLN-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.57, ALogP 0.72, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1.[Cl-]
InChIKey: SLBFLKQILMXOHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 92620 nM (pChEMBL 4.03000020980835)
Descriptors: MW 266.32, ALogP 2.55, HBA 1, HBD 2, PSA 48.77, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: LNAJHFBURMAQSH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: UBATUJVMRBXIHP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.72, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccnc2[nH]1)C(F)(F)F
InChIKey: WFIFLFARTXGDFP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1
InChIKey: WSRKKOTYMZMVTM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1
InChIKey: AUTVGUGBVJTDOF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COc1cccc(OC)c1CCCNCCOc1ccccc1OCc1ccccc1
InChIKey: YFWWJPOZWVDALE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 421.54, ALogP 4.88, HBA 5, HBD 1, PSA 48.95, QED 0.4
Compound (SMILES): COc1cccc(OC)c1[S+]([O-])CCNCCOc1ccccc1OCc1ccccc1
InChIKey: WGUPOYKGWRBZNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.58, ALogP 4.06, HBA 6, HBD 1, PSA 72.01, QED 0.31
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: SYUSMRSYJFQLIO-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.87, ALogP 2.07, HBA 8, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: CDGSLGKNTRKVQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.96, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2cncc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: QWBFMZFPZCWMRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human recombinant PPARalpha LBD expressed in HEK293 cells co-transfected with Gal4 assessed as beta-galactosidase activity by luciferase based transactivation assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.45, ALogP 5.71, HBA 4, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: OZULDLRLQNGRLF-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.33, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: NRJOAYKSGZHTCR-YLJYHZDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.32, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-dihydromorphine from mu opioid receptor in rat cerebral cortex by liquid scintillation counting
Measurement: IC50 = 0.6341 nM (pChEMBL 9.199999809265137)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: ZQHXSPSYXBMABX-XKDCRVNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CCCN(CCN1CCN(c2ccccn2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: KIBICQVMFUXHBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: PTVJXASLRCAIHH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.43, ALogP 4.79, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: NVLYTHBERJKKNO-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.43, ALogP 4.79, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: QUYIDBQRQADSRU-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1
InChIKey: CUIKIGFRDVVOHF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCOc1cccc(OCC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: DZWBHIPIKLFYOT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 58.18, QED 0.32
Compound (SMILES): COc1cccc([N+](=O)[O-])c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: LYVYZEAKTYROJI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.48, ALogP 4.23, HBA 7, HBD 1, PSA 92.09, QED 0.24