lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC4CC4)ccc3n2CC(C)O)c1
InChIKey: KVBLKZMZGLZYPJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.55, ALogP 4.86, HBA 3, HBD 2, PSA 54.26, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NCC(F)(F)F)ccc3n2CC(C)O)c1
InChIKey: PNBVISXDLMVWAF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.51, ALogP 5.26, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(=O)NC(C)(C)C)ccc3n2CC(C)O)c1
InChIKey: CELTXAXVXKSEGR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.52, ALogP 4.83, HBA 3, HBD 2, PSA 54.26, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)OC(C)(C)C)c1
InChIKey: NEVOPLSTEBWKDY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 476.66, ALogP 6.46, HBA 4, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)NC(C)(C)C)c1
InChIKey: LNRCOYGFXLOJIM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.68, ALogP 6.03, HBA 3, HBD 2, PSA 63.13, QED 0.47
Compound (SMILES): COCCn1c(-c2cc(C)cc(C)c2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: SOEATSBOVKRGLH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.6, ALogP 5.76, HBA 3, HBD 1, PSA 43.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2Cc2c(C)noc2C)c1
InChIKey: YMTRVXQPSPPPID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.65, ALogP 6.77, HBA 4, HBD 1, PSA 60.06, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccccc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: PFOCNQRWWASAAD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.62, ALogP 5.42, HBA 3, HBD 2, PSA 63.13, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(F)cc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: PUCSOJJDYCRJOQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.61, ALogP 5.55, HBA 3, HBD 2, PSA 63.13, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: NQTIGCUCDYLION-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 583.62, ALogP 7.45, HBA 3, HBD 2, PSA 63.13, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2cc(F)cc(C(F)(F)F)c2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: SWWXJQJSZOXVEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.61, ALogP 6.57, HBA 3, HBD 2, PSA 63.13, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(F)cc2F)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: RIXMAIPAVTVMOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.6, ALogP 5.69, HBA 3, HBD 2, PSA 63.13, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccccc2OC(F)(F)F)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: GBRPQCXRDNPKAA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: IYFHTLITWVCFNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(OC(F)(F)F)cc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: CZSPPTVCJPFLSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc2n1CC(=O)NC(C)(C)C
InChIKey: RKTAORFIYOHFPV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.65, ALogP 5.42, HBA 4, HBD 2, PSA 72.36, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(C(C)(C)C)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: GEBISPTWUCDYIX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.63, ALogP 5.05, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(C(=O)NC(C)(C)C)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: DMXXHOVVWMOBRX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.66, ALogP 4.28, HBA 4, HBD 3, PSA 92.23, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccn1)n1ccc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: WBRMXFKTCZLINW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.61, ALogP 4.73, HBA 4, HBD 2, PSA 76.02, QED 0.59
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(F)cccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPXCBJVNMQMZLE-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JVXQRIFGHAEUFO-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Prostanoid receptor binding assay (PTGDR2)
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UXIMHFFPUFDJNE-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.92, ALogP 3.7, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BAURARYTOUFKMG-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.47, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WAOXAIPADUUGNA-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.48, ALogP 2.91, HBA 5, HBD 1, PSA 103.4, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QUJFXQDGLUHQBS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LLOKGCTYZOPODZ-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 492.57, ALogP 4.71, HBA 4, HBD 1, PSA 79.61, QED 0.42
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HQGWUEBEBDOPRO-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(Cl)cc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VCDLMAGYVHUZLO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.36, ALogP 4.35, HBA 4, HBD 1, PSA 79.61, QED 0.58
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JFYFIDPAUZVPFW-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.91, ALogP 3.84, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BPDFPUCEDRYHJW-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ZYXLFPFPUDKFET-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NIZANMQTGOOGPX-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWVFYVBKIHXAPO-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.58, ALogP 4.6, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC1CC1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ONYPZLDHENOVTO-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 456.54, ALogP 3.82, HBA 4, HBD 1, PSA 79.61, QED 0.59
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OELVPGVSMLPSGD-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.47, ALogP 3.98, HBA 4, HBD 1, PSA 79.61, QED 0.54
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1F
InChIKey: WKPUEDQDHPFFTJ-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SZUQIEBFJCOGKN-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: SODQSSJGFHHIJH-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)c1
InChIKey: KCJLSZJRHOVMDP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1
InChIKey: OPMDRGUSNDLALA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.48, ALogP 2.9, HBA 4, HBD 1, PSA 79.61, QED 0.72
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWOZHKOGAUJLBW-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 432.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLILOFABYJESN-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FABSXONIHXZYLC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.51, ALogP 2.91, HBA 5, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FYKLNMNGLAUVLV-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.54, ALogP 3.47, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: GKCUCOILFCQCEO-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)s1
InChIKey: UVDYNJXUCJCCQN-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.96, ALogP 3.62, HBA 5, HBD 1, PSA 79.61, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIKey: YBRCCTKNDQHCPN-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 402.48, ALogP 1.64, HBA 6, HBD 1, PSA 97.43, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: VNQYFGMDDSWIQG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 417.49, ALogP 2.51, HBA 6, HBD 1, PSA 105.64, QED 0.68
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccn1
InChIKey: NOHCOUPVAPZIBR-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): COc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: KAXMPFDXCLPAGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): COc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CECBDGKHOSMIRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)nc1
InChIKey: ZKNSCPDFVLIXAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: GAFJBHLQANNUBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)ccn1
InChIKey: GIFSZBKVFDQIIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): CC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CJKLNGBOTSHTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 406.49, ALogP 1.67, HBA 7, HBD 1, PSA 75, QED 0.71
Compound (SMILES): O=C1Cc2cc(OC3CN(c4c5c(nc6ccnn46)CCNCC5)C3)ccc2N1
InChIKey: BLAATJSMNSTOKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 390.45, ALogP 1.18, HBA 7, HBD 2, PSA 83.79, QED 0.7
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: QWCFLOPARUDPSG-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.44, ALogP 2.61, HBA 5, HBD 1, PSA 87.15, QED 0.42
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: ZLPSXPCAFMHHBZ-HIFRSBDPSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.48, ALogP 3.15, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: MSIVDKFUBKQNNI-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.45, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: YIGDGBQHBQBVIH-NWDGAFQWSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 316.4, ALogP 2.12, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIKey: SGGVRJBZDBEGBH-IBGZPJMESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.54, ALogP 2.76, HBA 5, HBD 4, PSA 120, QED 0.37
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: YMADTYRFMLHXJV-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.44, ALogP 2.66, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)C(C)C)C(C)C
InChIKey: WQMYAUZXPLZQMT-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 2.01, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: MICCOFQDIRTHAT-ZBFHGGJFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 349.43, ALogP 2.06, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(OC)c1)C(C)C
InChIKey: HOOMNEMLNJDAKE-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.47, ALogP 2.67, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(F)c1)C(C)C
InChIKey: IJIURDLBFBHQSM-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.43, ALogP 2.8, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIKey: UJYXTCUTJRAARO-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.43, ALogP 2.06, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)C
InChIKey: USEGJCJYCDIXNO-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.43, ALogP 2.06, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: YZMBULROZKNXFM-XLIONFOSSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.49, ALogP 3.21, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccccc12)C(C)C
InChIKey: PCZBLJVAXPRBJR-MJGOQNOKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.49, ALogP 3.21, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C)C
InChIKey: QSTLPNYTSUHAJD-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.44, ALogP 1.94, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C
InChIKey: UHGAHHICNPHEOB-ZBFHGGJFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.48, ALogP 2.48, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
InChIKey: PDQMNJYIIDOUMK-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.46, ALogP 3.06, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1OC)C(C)C
InChIKey: BAJRFQONTFZRAL-QAPCUYQASA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.48, ALogP 3.06, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
InChIKey: OWFALUNDSZEADU-PBHICJAKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.45, ALogP 3.19, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccn1)C(C)C
InChIKey: HCHRKOGOVPHJEN-ZBFHGGJFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa peptide deformylase after 10 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.45, ALogP 2.45, HBA 5, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as effect on serotonin-induced response
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1nc2c3c(cc(F)cc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: ZCOOWPLAEBRGOA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.36, ALogP 1.76, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): CCn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: JOEZRUWANPRMKY-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.4, ALogP 2.11, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: JOEZRUWANPRMKY-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 310.4, ALogP 2.11, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)n1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: CKWOZHIVNRGMQI-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 324.43, ALogP 2.67, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)n1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: CKWOZHIVNRGMQI-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.43, ALogP 2.67, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)Cn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: AGVRILRKGQDLBR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 338.46, ALogP 2.74, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): O=C1c2cccc3c2c(nn3Cc2ccccc2)CN1[C@H]1CN2CCC1CC2
InChIKey: QOGFHRRNPRRNAI-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.47, ALogP 3.13, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): O=C1c2cccc3c2c(nn3-c2ccc(F)cc2)CN1[C@H]1CN2CCC1CC2
InChIKey: JCMOIELRWILJKV-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.44, ALogP 3.21, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): O=C1c2cccc3c2c(nn3-c2ccc(F)cc2)CN1[C@@H]1CN2CCC1CC2
InChIKey: JCMOIELRWILJKV-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.44, ALogP 3.21, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cn1cc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: RZKMGDNFMYZIER-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 295.39, ALogP 2.23, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIKey: RZKMGDNFMYZIER-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 295.39, ALogP 2.23, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-GOOGKZTPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCCCC1=C(c2ccc(Cl)cc2)C2CCN1CC2
InChIKey: FFHMGQOTHREMBZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.82, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-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 PC12 cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-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 PC12 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: GACBJAOXQGFNDL-RAOGCBAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.39, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: URPJSAGEUYMXEH-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): CC1=CCCN(CCCCCCCCCCN2CCC=C(C)C2)C1
InChIKey: MVMJSRPDOWPATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 332.58, ALogP 5.41, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): CC1=CCCN(CCCCCCCCCCCCN2CCC=C(C)C2)C1
InChIKey: IOUJUZLWHYIUKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 360.63, ALogP 6.19, HBA 2, HBD 0, PSA 6.48, QED 0.29
Compound (SMILES): CC1=CCCN(CCCC#Cc2cc(C#CCCCN3CCC=C(C)C3)cc(C#CCCCN3CCC=C(C)C3)c2)C1
InChIKey: DWFYNNQWDXKIDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.86, ALogP 7.04, HBA 3, HBD 0, PSA 9.72, QED 0.18
Compound (SMILES): C(#Cc1ccccc1C#CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-]
InChIKey: IGPDJKUYCBAWHB-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.63, ALogP 6.23, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: CYGJYGBJMGYQGR-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): c1ccc2c(c1)CCN(CCCCCCCCCCCCN1CCc3ccccc3C1)C2
InChIKey: NUISVTXFABNDON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.7, ALogP 7, HBA 2, HBD 0, PSA 6.48, QED 0.31