lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: PCGFAESANBCIRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.57, ALogP 3.49, HBA 9, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: SPFHEVHMQYYTHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.47, ALogP 2.84, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CN1CCN(CCCNc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: YMKBQPSSBXLIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 559.6, ALogP 2.77, HBA 10, HBD 3, PSA 126.46, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1
InChIKey: VCZOROQVTTWAJY-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@H](CO)C1
InChIKey: VCZOROQVTTWAJY-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCC(C(=O)Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: KMZDOKNRRSNTSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.54, ALogP 3, HBA 9, HBD 3, PSA 140.29, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCN)CC4)c2)CC1
InChIKey: FNVWTCCOPVJPNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.54, ALogP 1.89, HBA 10, HBD 3, PSA 140.45, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCOC3CCOCC3)CC4)c2)CC1
InChIKey: UPPBHPLFAHWJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.65, ALogP 3.13, HBA 11, HBD 2, PSA 132.89, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1
InChIKey: YALDCBLTYPJUTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.57, ALogP 2.28, HBA 10, HBD 3, PSA 140.45, QED 0.39
Compound (SMILES): CN(C)CCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: JFSOUEUFOCRRAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.62, ALogP 2.88, HBA 10, HBD 2, PSA 117.67, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells by flow cytometry
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3)cc1
InChIKey: XQPKHRSBCBVPLK-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.51, ALogP 3.28, HBA 6, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: YGABZLHQYXEOHY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.49, ALogP 2.92, HBA 7, HBD 2, PSA 105.68, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: AUXOGZPFZJCDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.46, ALogP 2.53, HBA 7, HBD 2, PSA 105.68, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1COC2(C)C
InChIKey: BTHZAHIZMRYHOX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCC#N)cc2)nc2c1COC2(C)C
InChIKey: MRSNNKTWHOYIHT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.52, ALogP 3.17, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C
InChIKey: BAPFSLSWVWETLT-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.52, ALogP 2.65, HBA 7, HBD 2, PSA 97.84, QED 0.76
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C
InChIKey: NIVQDDVZJRCEDJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 463.54, ALogP 3.51, HBA 8, HBD 2, PSA 106.43, QED 0.61
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC[C@@H](O)CO)cc2)nc2c1COC2(C)C
InChIKey: CKXMXCVNUVLVAU-WMLDXEAASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.53, ALogP 1.61, HBA 8, HBD 4, PSA 129.07, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1COC2(C)C
InChIKey: NJMOMAHSXKGSRA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.51, ALogP 3.57, HBA 7, HBD 2, PSA 92.37, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-WNSKOXEYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-RHGYRFJNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-NPMXOYFQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-NXMSCROESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCN(C)C)OC3)cc1
InChIKey: YXCSOVNWVXUYBY-GKVSMKOHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.6, ALogP 3.21, HBA 7, HBD 2, PSA 91.85, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-FPTDNZKUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-RCDICMHDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: DXTFDOIEUMNMMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.57, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: DUYVMDDLFWXUHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 501.43, ALogP 5.34, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: VGOPWFPTLSPLJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.5, ALogP 3.72, HBA 5, HBD 1, PSA 57.95, QED 0.6
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to wild type human dopamine D2 receptor expressed in HEK293 cells
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): CC(=O)NCCC1=CCc2ccc3c(c21)CCO3
InChIKey: ZESOQCVBGGCKFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 243.31, ALogP 2.09, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: DXVLITMLFLDQRO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 285.39, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: HVPNOUBTPAPTDK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 299.41, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)C1=C(CCNC(=O)C2CC2)c2c(ccc3c2CCO3)C1
InChIKey: YWDAYXLSFSLOML-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 311.43, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)C1=C(CCNC(=O)C(F)(F)F)c2c(ccc3c2CCO3)C1
InChIKey: AGOKJHZXFUZZRR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 339.36, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCNC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: PFOHDTDZXVWCBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 314.43, ALogP 3.3, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3c(c21)CCO3
InChIKey: VDWZKXTUDKKGJA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by EnVision Multilabel Plate Readers
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 333.43, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3c(c21)CCO3
InChIKey: MMMAALHYEKMNHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 339.48, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCC1=C(c2cccnc2)Cc2ccc3c(c21)CCO3
InChIKey: QYFZRIVETVFWFY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 320.39, ALogP 3.01, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1C1=C(CCNC(C)=O)c2c(ccc3c2CCO3)C1
InChIKey: DRPPDGLAVDHCKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.43, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(C2=C(CCNC(C)=O)c3c(ccc4c3CCO4)C2)cc1
InChIKey: CABJAVHFDRCPIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.43, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(=O)NCCC1=C(c2ccccc2OC(C)C)Cc2ccc3c(c21)CCO3
InChIKey: YXIYHVCEIJOWOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 4.4, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)NCCC1=C(c2cccc(C(C)C)c2)Cc2ccc3c(c21)CCO3
InChIKey: VERILOROOMDMCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.49, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NCCC1=C(c2ccc(C(C)(C)C)cc2)Cc2ccc3c(c21)CCO3
InChIKey: HGMZZYFYERWUDL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 375.51, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CSQTYZHHBNDDMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.53, ALogP 3.73, HBA 6, HBD 1, PSA 67.18, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: TXDNMFSXILPGFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 494.39, ALogP 5.03, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JLMZACVBNICYMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.52, ALogP 3.46, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: VIHBCLOGDPFGGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.38, ALogP 4.75, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: QULJKIQETSQZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.59, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GTBCNDPVHSBZNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.46, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: DSOWHOSHPUSGFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 441.57, ALogP 4.19, HBA 5, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LIJLYDMKDQLIKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 480.44, ALogP 5.49, HBA 4, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: XUBVWPDKERMCAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.55, ALogP 3.47, HBA 5, HBD 2, PSA 69.83, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: WBGWXELVCBHOMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.41, ALogP 4.76, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: CNIUTIHLBNEOKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 474.41, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1csc2ccccc12
InChIKey: VHLUWRVNDLKEND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 451.68, ALogP 5.72, HBA 5, HBD 0, PSA 18.95, QED 0.35
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1csc2ccccc12
InChIKey: JHMYLCCZLFZGNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 490.54, ALogP 7.02, HBA 4, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: HUKSBDBJOJSVHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 483.7, ALogP 6.08, HBA 4, HBD 0, PSA 18.95, QED 0.24
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: PMHUNJLVEGNLQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.56, ALogP 7.38, HBA 3, HBD 0, PSA 9.72, QED 0.2
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1
InChIKey: PLFUSXITMGZVCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.65, ALogP 5.66, HBA 4, HBD 0, PSA 18.95, QED 0.35
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2ccccc2c1
InChIKey: IEYDEPWJEHAEPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 484.52, ALogP 6.96, HBA 3, HBD 0, PSA 9.72, QED 0.29
Compound (SMILES): OC(CCNCc1ccc2c(c1)Cc1ccccc1-2)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: VLTGPTYNYZEWJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.48, ALogP 5.23, HBA 4, HBD 2, PSA 38.74, QED 0.33
Compound (SMILES): FC(CCNCc1ccc2c(c1)Cc1ccccc1-2)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: FVIINRQKSXAKLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 498.47, ALogP 6.2, HBA 3, HBD 1, PSA 18.51, QED 0.29
Compound (SMILES): CN(CCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QJIHBQHUALITFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 510.51, ALogP 5.57, HBA 4, HBD 1, PSA 29.95, QED 0.34
Compound (SMILES): CN(CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: KROSHEKWTTXFGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.5, ALogP 6.55, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1csc2ccccc12
InChIKey: DCFGDYDTTWPOBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: WZGZTKURNTYRRF-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.53, ALogP 4.52, HBA 2, HBD 3, PSA 78.97, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: FLZRHVDSSQQWGE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.58, ALogP 5.3, HBA 2, HBD 3, PSA 78.97, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: IONDAZMNZLZCQG-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.63, ALogP 6.08, HBA 2, HBD 3, PSA 78.97, QED 0.14
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCc3ccccc3)cc2)CC1
InChIKey: DKJOMRSYKZPXPQ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 407.56, ALogP 5.05, HBA 3, HBD 3, PSA 88.2, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCCc3ccccc3)cc2)CC1
InChIKey: YCQGOORUHDLCTJ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.59, ALogP 5.86, HBA 2, HBD 3, PSA 78.97, QED 0.22
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCc3ccccc3)cc2)CC1
InChIKey: DYMNRRDHZKLJBC-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 5.47, HBA 2, HBD 3, PSA 78.97, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: JWCIGLRNJJXBOA-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.58, ALogP 5.04, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: USJVUDAZWXZSSN-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.61, ALogP 5.43, HBA 3, HBD 3, PSA 88.2, QED 0.23
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: TVYDWCDBDYWRRW-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.63, ALogP 5.82, HBA 3, HBD 3, PSA 88.2, QED 0.2
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: FDTDFEOQPURIPG-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.68, ALogP 6.07, HBA 3, HBD 3, PSA 88.2, QED 0.19
Compound (SMILES): Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1
InChIKey: MONAIDLXOPLJNS-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.59, ALogP 4.54, HBA 3, HBD 3, PSA 88.2, QED 0.22
Compound (SMILES): Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCC2)CC1
InChIKey: WXRMVOXTHDTPIW-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.56, ALogP 4.15, HBA 3, HBD 3, PSA 88.2, QED 0.23
Compound (SMILES): Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: XANMGMLOABWIBD-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.61, ALogP 4.97, HBA 3, HBD 3, PSA 88.2, QED 0.24
Compound (SMILES): Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1
InChIKey: WRLQJSYEZACZRV-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.58, ALogP 4.58, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): CCCCOCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
InChIKey: GPCOAFSYTHEVRX-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.54, ALogP 4.19, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): CCCCCCCCCCCOc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
InChIKey: WKDJMRRLFRKFQD-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 373.54, ALogP 4.79, HBA 3, HBD 3, PSA 88.2, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(NC(=O)CCCCCCCCCCOCC2CCCCC2)CC1
InChIKey: OCAAANBKCJCZTE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.59, ALogP 4.68, HBA 3, HBD 3, PSA 88.2, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CCC2)cc1.Cl
InChIKey: PJDAPCUEWPQLMM-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.6, ALogP 5.74, HBA 2, HBD 3, PSA 78.97, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2C(=N)N)cc1.Cl
InChIKey: DZJFOZAYJQCRHK-FTBISJDPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.6, ALogP 5.69, HBA 2, HBD 2, PSA 70.18, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2C(=N)N)cc1.Cl
InChIKey: DZJFOZAYJQCRHK-VZYDHVRKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.6, ALogP 5.69, HBA 2, HBD 2, PSA 70.18, QED 0.26
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
InChIKey: RWQFBLKSIWKPDJ-JIDHJSLPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.63, ALogP 5.32, HBA 3, HBD 2, PSA 79.41, QED 0.27
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1
InChIKey: FOMDCYKVSBQNKN-UQIIZPHYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.66, ALogP 6.47, HBA 2, HBD 2, PSA 70.18, QED 0.23
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-XXBNENTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)CCCCCCCCCCOCC1CCCCC1
InChIKey: BUVJDEDXHQJGDR-BOXHHOBZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.62, ALogP 5.02, HBA 3, HBD 2, PSA 79.41, QED 0.25
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)c[nH]2)cc1
InChIKey: ZPYNQFSHGHZMAL-SNYZSRNZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.63, ALogP 5.8, HBA 3, HBD 3, PSA 98.86, QED 0.3
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: LJJCBAJFIJWQEN-SNYZSRNZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)cs2)cc1
InChIKey: QZYNKVNLISRZJT-SNYZSRNZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 486.69, ALogP 6.53, HBA 4, HBD 2, PSA 83.07, QED 0.29
Compound (SMILES): CC=CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IMEAZPZIQNSCGN-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HSGBJOHWSGWTQR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC/C=C/CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IJPYUEUXCRTVKI-PGFQXXJOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CC/C=C\CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IJPYUEUXCRTVKI-WQMAPKSTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.56