lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-ACRUOGEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SAWRNBNIFPXPCC-NJDAHSKKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 442.6, ALogP 2.77, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SAWRNBNIFPXPCC-ACRUOGEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.6, ALogP 2.77, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: IHNAEAHWHZVEJK-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.59, ALogP 3.25, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: FORAQSMKEXXBJZ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.59, ALogP 3.25, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: DQVWGUUNHWMPMS-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 428.62, ALogP 3.64, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(CC1CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HRGLDIJXNKMLQF-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.61, ALogP 3.39, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F
InChIKey: YFHWGBZGWDWNRV-JHNFVTJISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.53, ALogP 2.86, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HGDNRYBOAYQHNG-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 400.57, ALogP 2.86, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CCC(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: JPVBGGFMPCPVDU-JUUMZCOKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 414.59, ALogP 3.25, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: KPWFNAZMRFBRMI-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 754.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.58, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.72
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: UVEHFXJWIQCNDD-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.56, ALogP 2.36, HBA 5, HBD 1, PSA 60.94, QED 0.82
Compound (SMILES): CC(C)=CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: NBKJTOGTVMGTOS-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.58, ALogP 3.17, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): C/C=C/CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: KZWUXBIYAIXWII-MRGVAMFXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.58, ALogP 3.17, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=CN[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ABHVAQKOVOLZPM-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 837.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.49, ALogP 1.83, HBA 5, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1
InChIKey: ZPEAQOHSKIPYKV-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.59, ALogP 2.74, HBA 7, HBD 1, PSA 83.73, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1
InChIKey: FUAJGUYRNZZDBH-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.56, ALogP 2.81, HBA 7, HBD 1, PSA 83.73, QED 0.74
Compound (SMILES): CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: GXVCWWLYAQAZCU-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.62, ALogP 2.07, HBA 6, HBD 1, PSA 78.01, QED 0.64
Compound (SMILES): CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: KLTVYCHNHMTZNG-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 999.7 nM (pChEMBL 6)
Descriptors: MW 430.59, ALogP 2.36, HBA 6, HBD 2, PSA 77.93, QED 0.69
Compound (SMILES): O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: CTMBSXSNFDPMFG-MBOZVWFJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.54, ALogP 2.52, HBA 6, HBD 2, PSA 77.93, QED 0.64
Compound (SMILES): CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: JBVSQYZVCXMFCI-UFYCRDLUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.59, ALogP 2.36, HBA 6, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1
InChIKey: DQTBCNRIVXHDQE-MLCQCVOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 470.66, ALogP 3.41, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): O=C(CC1C[C@H](O)CO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XIVALFSMOKTRNY-AVJWEPTDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.6, ALogP 1.74, HBA 7, HBD 2, PSA 87.16, QED 0.64
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ABKVEMFUXMVUSG-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 828.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.57, ALogP 3, HBA 5, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CC(C)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: VMDGNXGFFZHOON-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 428.62, ALogP 3.64, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CCCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: QVISYVCUOQJANU-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 414.59, ALogP 3.39, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(CCC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: QDQDDWWAKHSCSK-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1253.7 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.54, ALogP 3.55, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4occc34)CC2)CC1
InChIKey: QGKIQQCQAJMJNK-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.52, ALogP 3.34, HBA 5, HBD 1, PSA 61.61, QED 0.86
Compound (SMILES): Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)n1
InChIKey: GRSPAVQNQLAIED-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.62, ALogP 3.75, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)n1
InChIKey: KGHICJQDLKRYCB-AFARHQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 640.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.64, ALogP 4.14, HBA 6, HBD 1, PSA 70.84, QED 0.66
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4occc34)CC2)CC1
InChIKey: PVAIEWDYRNQJFR-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 429.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.58, ALogP 3.36, HBA 6, HBD 1, PSA 70.84, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4c3CCO4)CC2)CC1
InChIKey: VLMVFBMJXRVZOG-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.54, ALogP 2.53, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)C5CCOCC5)CC4)CC3)n1)CCO2
InChIKey: ITNGDGJSTGEEEQ-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.63, ALogP 2.94, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2
InChIKey: QGUAUKGVRXXHQV-AFARHQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 470.66, ALogP 3.33, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4c3CCO4)CC2)CC1
InChIKey: RCSLPJAWSBFTLD-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 430.59, ALogP 2.55, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4occc34)CC2)CC1
InChIKey: ALJNGMYHXPZTTG-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 384.52, ALogP 3.34, HBA 5, HBD 1, PSA 61.61, QED 0.86
Compound (SMILES): Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2ccoc12
InChIKey: XZKJWFNUAUOHAC-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.62, ALogP 3.75, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2ccoc12
InChIKey: JTMYPGNBDACXLP-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 468.64, ALogP 4.14, HBA 6, HBD 1, PSA 70.84, QED 0.66
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4occc34)CC2)CC1
InChIKey: XPRRZXPFKHAHFH-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.58, ALogP 3.36, HBA 6, HBD 1, PSA 70.84, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1
InChIKey: ACEAZRLEPRIAMD-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.54, ALogP 2.53, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2c1OCC2
InChIKey: KMPUTTSRRTYIRY-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.63, ALogP 2.94, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2c1OCC2
InChIKey: ADDORVGWJJXKFK-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.66, ALogP 3.33, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1
InChIKey: OZUAEHNGHNUWOV-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3564 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.59, ALogP 2.55, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(O)C(F)(F)F
InChIKey: PMYFBYDQSGEVHT-DBTMUERSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 842.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.51, ALogP 2.13, HBA 6, HBD 2, PSA 77.93, QED 0.68
Compound (SMILES): COC(CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC
InChIKey: AVYIORKUKBQLOA-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.59, ALogP 2.21, HBA 7, HBD 1, PSA 76.16, QED 0.58
Compound (SMILES): COC(CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC
InChIKey: LIWZXUWAEHOPHY-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2365.4 nM (pChEMBL 5.630000114440918)
Descriptors: MW 460.62, ALogP 2.6, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)s1
InChIKey: HWZBTMUYGJHELF-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.71, ALogP 2.98, HBA 8, HBD 1, PSA 91.84, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1
InChIKey: UNPARBQWWULNRE-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 449.6, ALogP 3.22, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1
InChIKey: MHYHDPMWTXPZLG-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.59, ALogP 3.39, HBA 6, HBD 1, PSA 81.49, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)cc2)CC1
InChIKey: FNDLZQGZKLRGIU-YOCNBXQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 532.73, ALogP 3.27, HBA 7, HBD 1, PSA 64.18, QED 0.59
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1
InChIKey: SWYRWYLIJXJVNV-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 520.68, ALogP 2.75, HBA 8, HBD 1, PSA 83.06, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: SBHJIEDINHIMAF-JIBACQESSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 511.67, ALogP 4.58, HBA 6, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: CEMWPWPBXGCHCV-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 478.59, ALogP 3.25, HBA 7, HBD 1, PSA 76.16, QED 0.68
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ONAUJHKYHSJWDK-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.62, ALogP 3.18, HBA 7, HBD 1, PSA 76.16, QED 0.64
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CCC1
InChIKey: WPDISOIHGGRFRZ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 428.58, ALogP 2.12, HBA 6, HBD 2, PSA 77.93, QED 0.72
Compound (SMILES): CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ZATCCWHVTMAUCE-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 416.57, ALogP 1.97, HBA 6, HBD 2, PSA 77.93, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: JUAVLXRBQKTSPW-ALOJWSFFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 567.76, ALogP 2.75, HBA 8, HBD 1, PSA 95.08, QED 0.55
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1
InChIKey: BNGQWOSQOPVKCC-HCGLCNNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.65, ALogP 3.7, HBA 7, HBD 1, PSA 75.52, QED 0.53
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1
InChIKey: DZYJECJNISMMEC-SAIGFBBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 516.65, ALogP 3.88, HBA 8, HBD 1, PSA 96.62, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1
InChIKey: ATHCQCSSVYPJIN-SAIGFBBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 500.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.63, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: MWMCOQFLGVOAHE-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1308.9 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.62, ALogP 3.59, HBA 7, HBD 1, PSA 83.73, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1
InChIKey: MTJDLXLLSRKTMU-HZCBDIJESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.67, ALogP 2.14, HBA 9, HBD 1, PSA 95.95, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1
InChIKey: ZZJDFRAENYUPMH-RZFKFIIISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 490.69, ALogP 4.81, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: KVMPVICKYUXJEP-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.47, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIKey: HIUMOAWWYUAXFP-ALOJWSFFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 499.66, ALogP 4.31, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: ZQZUTJSBLPRYPL-XBTDCMMSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 510.68, ALogP 5.18, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XHSRFVQGNJCGAD-GUDVDZBRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1
InChIKey: OAIALYFMHHTONS-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.69, ALogP 4.69, HBA 6, HBD 1, PSA 66.93, QED 0.59
Compound (SMILES): CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XHSRFVQGNJCGAD-FHWLQOOXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 788.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1
InChIKey: LWUHTASBTHFHOH-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.64, ALogP 3.07, HBA 6, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): COC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ROGRQIGZHYODFP-JUUMZCOKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.59, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: JBVSQYZVCXMFCI-VAMGGRTRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.59, ALogP 2.36, HBA 6, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: AVJAAHWPEDARHN-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 442.6, ALogP 2.51, HBA 6, HBD 2, PSA 77.93, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIKey: IKQQCPGYCMFUKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay (KDR): Compounds may be screened for their ability to inhibit KDR using a standard coupled enzyme assay (Fox et al., Protein Sci., (1998) 7, 2249).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.5, ALogP 5.99, HBA 6, HBD 3, PSA 108.9, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HQRNMDOTLJWYAC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 472.94, ALogP 5.02, HBA 6, HBD 3, PSA 108.9, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CSQMNCNSZXFMCT-FNORWQNLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 9151 nM (pChEMBL 5.039999961853027)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WIVJEMFJDXIPRD-FNORWQNLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ZKFZKBXDZAXEBR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.93, ALogP 6.04, HBA 6, HBD 3, PSA 108.9, QED 0.25
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCOC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KVUOCZBGBLOSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.53, ALogP 3.47, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: RZQXEODCOXPKMO-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.5, ALogP 2.82, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: WEYIFXNBDAGOOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 501.03, ALogP 3.9, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: DTQXIDCSUXJTTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.12, ALogP 4.93, HBA 6, HBD 1, PSA 88.24, QED 0.47
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SEOWIRWBFJPRCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475, ALogP 3.56, HBA 6, HBD 2, PSA 97.03, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: WFKMYKMRKJBXKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.99, ALogP 2.94, HBA 6, HBD 1, PSA 108.06, QED 0.46
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(OC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: KYRSFLTWTKSZTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.98, ALogP 3.99, HBA 6, HBD 1, PSA 94.23, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C)(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: LSHYROXESVPSML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.98, ALogP 3.72, HBA 6, HBD 2, PSA 105.23, QED 0.56