lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CC1
InChIKey: CKAFITNCAHORFQ-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 = 592.9 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.55, ALogP 1.73, HBA 6, HBD 2, PSA 77.93, QED 0.74
Compound (SMILES): N#CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: AZQFGKSDCVQAHH-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 = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.52, ALogP 2.12, HBA 6, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: KAEYIPLTXHGZRS-QAQDUYKDSA-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 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 440.51, ALogP 3.16, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-NJDAHSKKSA-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 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12
InChIKey: MVNMMDGTQIXAJK-HZCBDIJESA-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 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 485.63, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1
InChIKey: OUMNETVFYOWILO-UAPYVXQJSA-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.55, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SAWRNBNIFPXPCC-YGQOYYDZSA-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.6, ALogP 2.77, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: JCPOEWYYYWHNCO-ZWGSZDQZSA-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 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.69, ALogP 3.8, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: CKOUWIPOSAPIGS-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 = 781.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 437.61, ALogP 1.48, HBA 6, HBD 1, PSA 78.01, QED 0.7
Compound (SMILES): O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-ACRUOGEOSA-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 = 1461 nM (pChEMBL 5.829999923706055)
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: 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 = 914.7 nM (pChEMBL 6.039999961853027)
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: 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 = 18.1 nM (pChEMBL 7.739999771118164)
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: 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 = 523.9 nM (pChEMBL 6.28000020980835)
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: 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 = 10.9 nM (pChEMBL 7.960000038146973)
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: 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 = 444.2 nM (pChEMBL 6.349999904632568)
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: 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 = 13.3 nM (pChEMBL 7.880000114440918)
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: 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 = 17.3 nM (pChEMBL 7.760000228881836)
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(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 = 705.1 nM (pChEMBL 6.150000095367432)
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: 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 = 25.4 nM (pChEMBL 7.590000152587891)
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(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 = 12.1 nM (pChEMBL 7.920000076293945)
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: 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 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.56, ALogP 2.36, HBA 5, HBD 1, PSA 60.94, QED 0.82
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F
InChIKey: SUGHICCAJLONJR-WKILWMFISA-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.48, ALogP 2.77, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CC(C)=CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: NBKJTOGTVMGTOS-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 = 15.4 nM (pChEMBL 7.809999942779541)
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(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 = 945.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.58, ALogP 3.17, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CC#CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XDPTVFIWUAWOLA-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 = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 396.54, ALogP 2.23, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): O=CN[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ABHVAQKOVOLZPM-QAQDUYKDSA-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 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: 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 = 1304.6 nM (pChEMBL 5.880000114440918)
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: 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 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: 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 = 37.6 nM (pChEMBL 7.420000076293945)
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(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 = 21.6 nM (pChEMBL 7.670000076293945)
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: 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 = 731.8 nM (pChEMBL 6.139999866485596)
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: 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 = 30 nM (pChEMBL 7.519999980926514)
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: 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 = 22.4 nM (pChEMBL 7.650000095367432)
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(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 = 926.5 nM (pChEMBL 6.03000020980835)
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: 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 = 23.1 nM (pChEMBL 7.639999866485596)
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: 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 = 22.7 nM (pChEMBL 7.639999866485596)
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: 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 = 19.2 nM (pChEMBL 7.71999979019165)
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: 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 = 29.6 nM (pChEMBL 7.53000020980835)
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: 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 = 4.64 nM (pChEMBL 8.329999923706055)
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: 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 = 25.5 nM (pChEMBL 7.590000152587891)
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: 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 = 75.9 nM (pChEMBL 7.119999885559082)
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(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 = 4.8 nM (pChEMBL 8.319999694824219)
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: 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 = 7.58 nM (pChEMBL 8.119999885559082)
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: 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 = 34.6 nM (pChEMBL 7.460000038146973)
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: 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 = 193.4 nM (pChEMBL 6.710000038146973)
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(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 = 1486 nM (pChEMBL 5.829999923706055)
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: 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 = 13.7 nM (pChEMBL 7.860000133514404)
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: 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 = 5.67 nM (pChEMBL 8.25)
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: 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 = 2718 nM (pChEMBL 5.570000171661377)
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(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 = 2471 nM (pChEMBL 5.610000133514404)
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: 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 = 2308 nM (pChEMBL 5.639999866485596)
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(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 = 4510 nM (pChEMBL 5.349999904632568)
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: 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 = 69.4 nM (pChEMBL 7.159999847412109)
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(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 = 46.8 nM (pChEMBL 7.329999923706055)
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(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 = 37.9 nM (pChEMBL 7.420000076293945)
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: 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 = 1384.9 nM (pChEMBL 5.860000133514404)
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(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 = 68 nM (pChEMBL 7.170000076293945)
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(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 = 516 nM (pChEMBL 6.289999961853027)
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: 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 = 312.6 nM (pChEMBL 6.5)
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: 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 nM (pChEMBL 7.889999866485596)
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(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 = 179.5 nM (pChEMBL 6.75)
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: 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 = 44.7 nM (pChEMBL 7.349999904632568)
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: 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 = 222.9 nM (pChEMBL 6.650000095367432)
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(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 = 21.8 nM (pChEMBL 7.659999847412109)
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: 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 = 18.6 nM (pChEMBL 7.730000019073486)
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(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 = 958.6 nM (pChEMBL 6.019999980926514)
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: 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 = 194.6 nM (pChEMBL 6.710000038146973)
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: 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 = 116.6 nM (pChEMBL 6.929999828338623)
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: 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 = 35.9 nM (pChEMBL 7.449999809265137)
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: 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 = 48.9 nM (pChEMBL 7.309999942779541)
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(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 = 20.5 nM (pChEMBL 7.690000057220459)
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: 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 = 27.8 nM (pChEMBL 7.559999942779541)
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: 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 = 18.4 nM (pChEMBL 7.739999771118164)
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(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 = 146.7 nM (pChEMBL 6.829999923706055)
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: 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 = 26.7 nM (pChEMBL 7.570000171661377)
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: 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 = 24.2 nM (pChEMBL 7.619999885559082)
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: 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 = 18.6 nM (pChEMBL 7.730000019073486)
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(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 = 680.5 nM (pChEMBL 6.170000076293945)
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: 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 = 69.5 nM (pChEMBL 7.159999847412109)
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: 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 = 20.1 nM (pChEMBL 7.699999809265137)
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: 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 = 15.5 nM (pChEMBL 7.809999942779541)
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: 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 = 30.4 nM (pChEMBL 7.519999980926514)
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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: 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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 442.6, ALogP 2.51, HBA 6, HBD 2, PSA 77.93, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cn2)CC1
InChIKey: MMOHYXSQMFMBIJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 509.66, ALogP 4.01, HBA 9, HBD 2, PSA 103.35, QED 0.39
Compound (SMILES): Cc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1
InChIKey: VIHMHSQDSVUSON-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 4.18, HBA 7, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIKey: UCAOYEIPJQEJRS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 482.59, ALogP 3.71, HBA 9, HBD 2, PSA 109.34, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1
InChIKey: ZXICMDMAQNXACL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.61, ALogP 3.81, HBA 9, HBD 2, PSA 109.34, QED 0.37
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC6CC6)c5)c4n3)cn2)CC1
InChIKey: CDCVLIZNVCQXRE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.64, ALogP 4.53, HBA 8, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): Cc1ccc(Nc2ncc3scc(-c4cccc(C(=O)NC5CC5)c4)c3n2)cn1
InChIKey: OGDUOJPKFJUVGT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 4.7, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIKey: LSUSWIBQWJREBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.57, ALogP 4.23, HBA 8, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cnc6ccccc6c5)c4n3)cn2)CC1
InChIKey: SDTADUMAKLZAQC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinase Assay: FAK kinase assay using ulight-LANCE assay purchased from PerkinElmer (catalog # TRF0100-D).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.6, ALogP 5.19, HBA 8, HBD 1, PSA 70.07, QED 0.38
Compound (SMILES): CCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ROIASNIEFPZNJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assays: Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.44, ALogP 3.62, HBA 7, HBD 2, PSA 101.38, QED 0.47