lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 7468 nM (pChEMBL 5.130000114440918)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1B receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 2793 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 802.97 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 Main protease assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: JHUGQHSVPSEAPO-FXXKCHFVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibition of 5-HT5A receptor (unknown origin) by PDSP assay
Measurement: Ki = 7502 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by qube-automated patch clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to recombinant SARS-CoV-1 Main protease assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged cIAP1 BIR2 domain (174 to 256) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 6268 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 9906 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes
Measurement: Ki = 8533 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 MPro assessed as inhibition constant
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of GST-tagged full length XIAP BIR2 domain-mediated caspase 3/7 cleavage in human HeLa S3 cell lysates assessed as cleavage of Ac-DEVD-AFC after 4 hrs in presence of cytochrome C and dATP
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 3256 nM (pChEMBL 5.489999771118164)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 8662 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 3442 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 1009 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of TARC-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 566.2 nM (pChEMBL 6.25)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of TARC-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 283.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of TARC-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Antagonist activity at mouse 5-HT3A receptor expressed in Xenopus oocytes assessed as reduction of 5HT-induced current by two-electrode voltage clamp technique
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes
Measurement: Ki = 7352 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5365 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin) by PDSP assay
Measurement: Ki = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]cfitalopramfrom human recombinant serotonin transporter expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5675 nM (pChEMBL 5.25)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88