lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: TXRSKBGAQTVJJY-CRNKYVSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 659.74, ALogP -0.28, HBA 9, HBD 8, PSA 224.87, QED 0.16
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: BLASFSXXJLVBGD-CRNKYVSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 659.74, ALogP -0.28, HBA 9, HBD 8, PSA 224.87, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIOFOJDJMUUQDG-QYOOZWMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 667.77, ALogP -1.66, HBA 9, HBD 11, PSA 273.88, QED 0.08
Compound (SMILES): NC(=O)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MVJPYYSFLOKGFJ-QYOOZWMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 668.75, ALogP -1.47, HBA 9, HBD 10, PSA 267.1, QED 0.13
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: BCVMAEDRAYTSDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: HBRJQKKQLVXGLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: KTIXCJUKKFEAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 311.39, ALogP 1.03, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: IFIGWWUKPFOCDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.38, ALogP 0.42, HBA 6, HBD 1, PSA 74.25, QED 0.86
Compound (SMILES): O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: AFEFYNVGNSQAFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.44, ALogP 1.36, HBA 6, HBD 1, PSA 66.93, QED 0.83
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: LSSBVLFIMZIWOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.37, ALogP 0.86, HBA 5, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: USVZGTQLVOQHII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.658 nM (pChEMBL 9.180000305175781)
Descriptors: MW 434.97, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: BDGWDVARUQVWDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.51, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: QVZPIFYZIPUAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: WDNDQOZENAFNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 324.43, ALogP 2.02, HBA 4, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: QCYAVOCONNKJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1
InChIKey: OWANOSLLDQVMDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: WQYZLMWFSUJAHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZRUUZUWBBNAYSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.44, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZYZNWUMYTUWBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.45, ALogP 2.33, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C
InChIKey: KLSHYRCXYZZWFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: CIDKDKUJVXSHCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: AFTMJYXQWBHMFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: FTNBTHGTRCIVAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: QEVIFCJESGLVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: KUVDBGQRAUIWGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: UEQGRPBCHZRURB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 99.1 nM (pChEMBL 7)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: RWGZMCSOYLKGIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 325.42, ALogP 1.42, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: DGZNKZXCLRHNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: GQPZNEKXJZVZFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.0113 nM (pChEMBL 10.949999809265137)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: CMFTVUACAMQFRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: LXUIDLTYTUXEKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: NWVQWEATHIBBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 450.53, ALogP 3.89, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: STUUZKYMAVLRTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Oc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: YBSIIWUTXMMWKC-MVWJERBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 189.26, ALogP 2, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): OCc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: XNXRWSAXXLYNOY-YNEHKIRRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 203.28, ALogP 1.79, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Oc1cccc(C2=NCCCC2)c1
InChIKey: HBTBOBQHKUZUGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.7
Compound (SMILES): OCc1cccc(C2=NCCCC2)c1
InChIKey: HDEHBUBBSWDVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACh receptor expressed in rat GH4C1 cells assessed as increase in current amplitudes after 2 to 3 days by patch clamp assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.26, ALogP 2.15, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): Cc1cccc(C2=NCCCC2)c1
InChIKey: BUUFQMSIVSLYGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 173.26, ALogP 2.97, HBA 1, HBD 0, PSA 12.36, QED 0.62
Compound (SMILES): c1ccc(C2=NCCCC2)cc1
InChIKey: XEJFZEYFXUTFPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 159.23, ALogP 2.66, HBA 1, HBD 0, PSA 12.36, QED 0.6
Compound (SMILES): Fc1cccc(C2=NCCCC2)c1
InChIKey: NDEYLYXEJFWGDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 177.22, ALogP 2.8, HBA 1, HBD 0, PSA 12.36, QED 0.63
Compound (SMILES): Clc1cccc(C2=NCCCC2)c1
InChIKey: NJDRDZZUJLQOGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 193.68, ALogP 3.31, HBA 1, HBD 0, PSA 12.36, QED 0.65
Compound (SMILES): Brc1cccc(C2=NCCCC2)c1
InChIKey: IAPFRWYGZQXILQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.13, ALogP 3.42, HBA 1, HBD 0, PSA 12.36, QED 0.71
Compound (SMILES): Ic1cccc(C2=NCCCC2)c1
InChIKey: WWXZQSSSEUIZDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.13, ALogP 3.26, HBA 1, HBD 0, PSA 12.36, QED 0.7
Compound (SMILES): Brc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: KKFHJNUEMBWTSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.02, ALogP 4.18, HBA 1, HBD 0, PSA 12.36, QED 0.74
Compound (SMILES): Fc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: MFIANXNGKGYYND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 256.12, ALogP 3.56, HBA 1, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): OCc1cc(F)cc(C2=NCCCC2)c1
InChIKey: CIDBGGRUVLVTTA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 207.25, ALogP 2.29, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): CCOC(=O)c1c(CSc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: KGTYTTGDAYQBTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.91, ALogP 6.15, HBA 4, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: DSFGUFSQHQCQIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.15, HBA 4, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: KNHZSIXYYJUGMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.49, ALogP 5.8, HBA 4, HBD 2, PSA 62.32, QED 0.33
Compound (SMILES): CCOC(=O)c1c(CSc2cccc(Cl)c2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: ONYMRSOUOYDMLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(Cl)c(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DLSRBMSLUCPHHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2c(Cl)cccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: DHFZBGQYBOIWIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human intact polymorphonuclear leukocytes preincubated for 15 mins with CaCl2, A23187 measured after 10 mins by HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2cc(Cl)cc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: WSQDLAJHUZRLGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human intact polymorphonuclear leukocytes preincubated for 15 mins with CaCl2, A23187 measured after 10 mins by HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cccc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: UAFMBEQXTZLIGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.52, ALogP 6.11, HBA 4, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): CCOC(=O)c1c(CSc2cc(C)cc(C)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PRZOZAWXYPBZBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.52, ALogP 6.11, HBA 4, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: JWESPVQKQQXJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human intact polymorphonuclear leukocytes preincubated for 15 mins with CaCl2, A23187 measured after 10 mins by HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.55, ALogP 6.42, HBA 4, HBD 2, PSA 62.32, QED 0.29
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)[nH]c2c1cc(OC)c1ccccc12
InChIKey: NMXKNDYPMSTEQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 425.94, ALogP 6.45, HBA 4, HBD 1, PSA 51.32, QED 0.28
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)n(C)c2c1cc(OC)c1ccccc12
InChIKey: ICXADYXLVAVYLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.96, ALogP 6.46, HBA 5, HBD 0, PSA 40.46, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)[nH]c2c1cc(OCC)c1ccccc12
InChIKey: LIAXVZAJJCVCQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 439.96, ALogP 6.84, HBA 4, HBD 1, PSA 51.32, QED 0.25
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)n(CC)c2c1cc(OCC)c1ccccc12
InChIKey: BPJYTFWLISDGDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.02, ALogP 7.34, HBA 5, HBD 0, PSA 40.46, QED 0.2
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2Cl)n(C)c2c1cc(O)c1ccccc12
InChIKey: FNKSIVILEYILDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.94, ALogP 6.16, HBA 5, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: UCZBYQLMYSGJSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.55, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: UGRYVQVSCSWCQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 5031 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.53, ALogP 3.88, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1ccc2ccccc2c1
InChIKey: NSHPEOLYLWLLHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.52, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: FHBMSKSIPMUQOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: XFHLYLFABDLYDJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1C
InChIKey: GLISUIAZBJFVAS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 415.58, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: HEJDIFZOESZDQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.52, ALogP 5.19, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1
InChIKey: UYSUVIPTEFGQSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.53, ALogP 3.88, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UGIQUWZDOMEVPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)N1
InChIKey: HSNDKUASWXMOHD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.56, ALogP 3.67, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)c1ccc2ccccc2c1
InChIKey: DCZHKWLSZWKCQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 443.55, ALogP 3.34, HBA 4, HBD 3, PSA 84.23, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: PVEJYMIAJKGDRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.63, ALogP 3.54, HBA 5, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): CCOC(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GTNQPSDMJWWWGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 474.61, ALogP 4.74, HBA 5, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: BQDGJNNXKPPHKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.95, ALogP 4.07, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N(C)c2ccccc2)CC1
InChIKey: SSFLFRPKMGNFFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.54, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N2CCOCC2)CC1
InChIKey: VOCJQDHVNNMIHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 376.5, ALogP 1.64, HBA 5, HBD 1, PSA 57.28, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CC2CCCCC2)CC1
InChIKey: SNYSIUBLSUQYMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.57, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CC(C)C)CC1
InChIKey: RIQSGWHIWLLRTP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.5, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccccc3c2)CC1
InChIKey: ATMVGYLFYGIYDI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.55, ALogP 5.22, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCC(=O)NO
InChIKey: BGZHWIUOIXXKJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR2 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.34, ALogP 4.59, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: BNWIAUUKBJSRSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 489.37, ALogP 4.98, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIKey: JPJKSDFDJRQMNC-HSDOXONYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 658.87, ALogP 5.62, HBA 7, HBD 1, PSA 100.95, QED 0.37
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCn2cccc2)C[C@H]1OC
InChIKey: BESRCGRINPRVRC-PKOBYXMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.91, ALogP 2.25, HBA 6, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
InChIKey: OBSQRQKRXUFJSA-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 6835 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.94, ALogP 2.64, HBA 6, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC
InChIKey: WAKRHHOAPNHFPH-PKOBYXMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 7261 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.93, ALogP 2.04, HBA 7, HBD 2, PSA 94.64, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC
InChIKey: OTIXSIXXUWNLFA-FUHWJXTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 7711 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.92, ALogP 1.43, HBA 8, HBD 2, PSA 107.53, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ncnn2)C[C@H]1OC
InChIKey: CFJLKEXJKXGEFM-DOTOQJQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.91, ALogP 0.83, HBA 9, HBD 2, PSA 120.42, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCC2)C[C@H]1OC
InChIKey: WGBLULDSWQGXLB-PKOBYXMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.96, ALogP 1.76, HBA 6, HBD 2, PSA 97.13, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCCC2)C[C@H]1OC
InChIKey: DXYSKGKXGZPWKS-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.98, ALogP 2.15, HBA 6, HBD 2, PSA 97.13, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCC(Cc3ccccc3)CC2)C[C@H]1OC
InChIKey: ZTQQPPORKRCKLL-AHKZPQOWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 3701 nM (pChEMBL 5.429999828338623)
Descriptors: MW 543.11, ALogP 3.62, HBA 6, HBD 2, PSA 97.13, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCOCC2)C[C@H]1OC
InChIKey: OCVUHLRJDQASOP-PKOBYXMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 1, HBA 7, HBD 2, PSA 106.36, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: SJZHMGAZAINZPT-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): CCC(=O)N1CCCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)C1
InChIKey: DCWAGQKXFPPXMY-PLIICFKJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): CCC(=O)N1CCC(CCN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: UCCXXACAXNDKGL-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.04, ALogP 2.79, HBA 6, HBD 2, PSA 97.13, QED 0.56
Compound (SMILES): COC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: DBZDEQRZDSXAQA-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.98, ALogP 2.23, HBA 7, HBD 2, PSA 106.36, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(C)=O)CC2)C[C@H]1OC
InChIKey: AACMOCSSQXOERG-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.98, ALogP 2.01, HBA 6, HBD 2, PSA 97.13, QED 0.64
Compound (SMILES): CCCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: LTBSNHGASVJMAA-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.04, ALogP 2.79, HBA 6, HBD 2, PSA 97.13, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@H]1OC
InChIKey: WCDPZBYIZZTNIC-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.04, ALogP 2.64, HBA 6, HBD 2, PSA 97.13, QED 0.58
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@H]1OC
InChIKey: FNMBJONFSYMEGN-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.06, ALogP 3.03, HBA 6, HBD 2, PSA 97.13, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)CC(C)C)CC2)C[C@H]1OC
InChIKey: WSPNNVDXCMLSRK-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.06, ALogP 3.03, HBA 6, HBD 2, PSA 97.13, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: ZFFOQTMIAQPJJG-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.01, ALogP 2.62, HBA 7, HBD 2, PSA 106.36, QED 0.58
Compound (SMILES): CCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: QLEPBIXAMWJVHY-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.04, ALogP 3.01, HBA 7, HBD 2, PSA 106.36, QED 0.53
Compound (SMILES): CCC(=S)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: KIXKASACPOTYGJ-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.08, ALogP 3.2, HBA 6, HBD 2, PSA 80.06, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)C(C)C)CC2)C[C@H]1OC
InChIKey: LATYJVJEPRDPLZ-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 497.11, ALogP 3.45, HBA 6, HBD 2, PSA 80.06, QED 0.44
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)N(C)C)CC2)C[C@H]1OC
InChIKey: QSJDUBAXHGWYST-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.03, ALogP 2.14, HBA 6, HBD 2, PSA 100.37, QED 0.6